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 3kxg_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLXGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAENS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.740 174.600 0.233 0.000 1.055 7 S CA 0.000 58.373 58.200 0.288 0.000 1.107 7 S CB 0.000 63.425 63.200 0.375 0.000 0.593 8 K N 2.205 122.745 120.400 0.234 0.000 2.477 8 K HA 0.845 5.193 4.320 0.047 0.000 0.255 8 K C -0.328 176.380 176.600 0.180 0.000 0.952 8 K CA -0.906 55.531 56.287 0.250 0.000 0.826 8 K CB 1.794 34.430 32.500 0.228 0.000 1.331 8 K HN 0.745 nan 8.250 nan 0.000 0.437 9 A N 2.016 124.886 122.820 0.083 0.000 2.531 9 A HA 0.095 4.443 4.320 0.047 0.000 0.236 9 A C 0.597 178.208 177.584 0.046 0.000 1.062 9 A CA -0.148 51.853 52.037 -0.059 0.000 0.760 9 A CB -0.012 18.758 19.000 -0.383 0.000 0.995 9 A HN 0.856 nan 8.150 nan 0.000 0.501 10 R N 0.451 120.974 120.500 0.040 0.000 2.275 10 R HA 0.113 4.481 4.340 0.047 0.000 0.199 10 R C 0.178 176.460 176.300 -0.030 0.000 0.989 10 R CA 1.050 57.163 56.100 0.022 0.000 1.016 10 R CB -0.289 30.023 30.300 0.020 0.000 0.918 10 R HN 0.721 nan 8.270 nan 0.000 0.473 11 V N -5.221 114.658 119.914 -0.060 0.000 3.114 11 V HA 0.319 4.467 4.120 0.047 0.000 0.308 11 V C -0.669 175.383 176.094 -0.070 0.000 1.168 11 V CA -1.341 60.819 62.300 -0.232 0.000 1.015 11 V CB 1.462 32.946 31.823 -0.564 0.000 1.050 11 V HN 0.310 nan 8.190 nan 0.000 0.433 12 Y N 0.073 120.390 120.300 0.027 0.000 4.324 12 Y HA -0.287 4.290 4.550 0.046 0.000 0.224 12 Y C 1.750 177.795 175.900 0.241 0.000 1.113 12 Y CA 0.817 58.939 58.100 0.038 0.000 1.887 12 Y CB -2.140 36.184 38.460 -0.226 0.000 1.602 12 Y HN 1.094 nan 8.280 nan 0.000 0.654 13 A N 0.353 123.373 122.820 0.334 0.000 1.972 13 A HA -0.172 4.176 4.320 0.047 0.000 0.219 13 A C 1.913 179.725 177.584 0.378 0.000 1.169 13 A CA 1.917 54.203 52.037 0.416 0.000 0.635 13 A CB -0.322 18.854 19.000 0.293 0.000 0.810 13 A HN 0.524 nan 8.150 nan 0.000 0.446 14 D N -1.004 119.549 120.400 0.254 0.000 2.363 14 D HA 0.122 4.790 4.640 0.047 0.000 0.214 14 D C 1.229 177.623 176.300 0.155 0.000 1.093 14 D CA 0.405 54.508 54.000 0.172 0.000 0.837 14 D CB -0.565 40.309 40.800 0.123 0.000 0.948 14 D HN 0.148 nan 8.370 nan 0.000 0.507 15 V N 1.285 121.319 119.914 0.200 0.000 2.233 15 V HA -0.283 3.865 4.120 0.047 0.000 0.247 15 V C 2.102 178.260 176.094 0.107 0.000 1.050 15 V CA 1.951 64.329 62.300 0.130 0.000 1.010 15 V CB -0.595 31.301 31.823 0.123 0.000 0.637 15 V HN 0.310 nan 8.190 nan 0.000 0.444 16 N N 0.029 118.811 118.700 0.136 0.000 2.381 16 N HA -0.090 4.678 4.740 0.047 0.000 0.182 16 N C 1.718 177.284 175.510 0.093 0.000 1.025 16 N CA 1.140 54.264 53.050 0.124 0.000 0.888 16 N CB -0.233 38.179 38.487 -0.125 0.000 0.965 16 N HN 0.395 nan 8.380 nan 0.000 0.438 17 V N 1.513 121.466 119.914 0.064 0.000 2.343 17 V HA -0.141 4.007 4.120 0.047 0.000 0.247 17 V C 2.268 178.438 176.094 0.126 0.000 1.051 17 V CA 1.212 63.560 62.300 0.080 0.000 1.036 17 V CB -0.393 31.465 31.823 0.058 0.000 0.654 17 V HN 0.226 nan 8.190 nan 0.000 0.451 18 L N -1.112 120.176 121.223 0.109 0.000 2.418 18 L HA 0.053 4.421 4.340 0.047 0.000 0.218 18 L C 1.398 178.326 176.870 0.097 0.000 1.125 18 L CA 0.541 55.435 54.840 0.089 0.000 0.835 18 L CB -0.191 41.904 42.059 0.060 0.000 0.953 18 L HN 0.219 nan 8.230 nan 0.000 0.454 19 R N 0.741 121.322 120.500 0.135 0.000 2.528 19 R HA 0.278 4.646 4.340 0.047 0.000 0.271 19 R C -2.119 174.295 176.300 0.190 0.000 1.056 19 R CA -1.814 54.346 56.100 0.099 0.000 1.117 19 R CB 0.214 30.500 30.300 -0.022 0.000 1.085 19 R HN -0.137 nan 8.270 nan 0.000 0.530 20 P HA -0.032 nan 4.420 nan 0.000 0.269 20 P C -0.155 177.109 177.300 -0.060 0.000 1.215 20 P CA -0.050 63.081 63.100 0.052 0.000 0.780 20 P CB 0.719 32.425 31.700 0.009 0.000 0.898 21 K N 2.058 122.329 120.400 -0.215 0.000 2.152 21 K HA -0.190 4.158 4.320 0.047 0.000 0.206 21 K C 1.763 177.792 176.600 -0.951 0.000 1.048 21 K CA 1.720 57.521 56.287 -0.810 0.000 0.933 21 K CB 0.017 32.168 32.500 -0.581 0.000 0.721 21 K HN 0.555 nan 8.250 nan 0.000 0.447 22 E N -0.443 119.493 120.200 -0.439 0.000 2.153 22 E HA -0.268 4.110 4.350 0.047 0.000 0.194 22 E C 1.942 178.394 176.600 -0.248 0.000 0.988 22 E CA 1.110 57.324 56.400 -0.311 0.000 0.811 22 E CB -0.762 28.847 29.700 -0.152 0.000 0.746 22 E HN 0.476 nan 8.360 nan 0.000 0.466 23 Y N 2.124 122.269 120.300 -0.259 0.000 2.128 23 Y HA -0.247 4.331 4.550 0.046 0.000 0.284 23 Y C 2.049 177.896 175.900 -0.088 0.000 1.154 23 Y CA 2.436 60.499 58.100 -0.062 0.000 1.149 23 Y CB -0.330 38.182 38.460 0.087 0.000 0.976 23 Y HN 0.340 nan 8.280 nan 0.000 0.505 24 W N -1.057 120.099 121.300 -0.240 0.000 3.013 24 W HA 0.226 4.914 4.660 0.047 0.000 0.280 24 W C 0.029 176.142 176.519 -0.677 0.000 1.249 24 W CA 0.287 57.073 57.345 -0.932 0.000 1.577 24 W CB -0.587 28.621 29.460 -0.420 0.000 1.057 24 W HN 0.049 nan 8.180 nan 0.000 0.613 25 D N 2.473 122.427 120.400 -0.743 0.000 2.545 25 D HA -0.036 4.632 4.640 0.047 0.000 0.227 25 D C 1.138 177.213 176.300 -0.376 0.000 1.150 25 D CA -0.416 53.222 54.000 -0.603 0.000 1.046 25 D CB -0.588 39.724 40.800 -0.813 0.000 1.098 25 D HN 0.295 nan 8.370 nan 0.000 0.502 26 Y N 0.374 120.557 120.300 -0.195 0.000 2.421 26 Y HA 0.074 4.652 4.550 0.047 0.000 0.292 26 Y C 1.596 177.464 175.900 -0.054 0.000 1.136 26 Y CA 0.514 58.561 58.100 -0.088 0.000 1.255 26 Y CB -0.432 38.066 38.460 0.064 0.000 0.991 26 Y HN 0.180 nan 8.280 nan 0.000 0.552 27 E N 0.801 120.806 120.200 -0.324 0.000 2.338 27 E HA -0.048 4.330 4.350 0.047 0.000 0.197 27 E C 2.014 178.551 176.600 -0.105 0.000 1.007 27 E CA 0.614 56.915 56.400 -0.165 0.000 0.849 27 E CB -0.080 29.466 29.700 -0.256 0.000 0.774 27 E HN 0.650 nan 8.360 nan 0.000 0.506 28 A N 0.799 123.532 122.820 -0.145 0.000 2.238 28 A HA 0.038 4.386 4.320 0.047 0.000 0.208 28 A C 0.854 178.387 177.584 -0.085 0.000 1.177 28 A CA -0.199 51.765 52.037 -0.121 0.000 0.804 28 A CB -0.080 18.819 19.000 -0.169 0.000 0.823 28 A HN 0.143 nan 8.150 nan 0.000 0.482 29 L N 1.863 123.051 121.223 -0.058 0.000 2.490 29 L HA 0.318 4.686 4.340 0.047 0.000 0.274 29 L C 0.344 177.186 176.870 -0.048 0.000 1.201 29 L CA 1.026 55.838 54.840 -0.047 0.000 0.869 29 L CB 0.573 42.622 42.059 -0.016 0.000 1.123 29 L HN 0.264 nan 8.230 nan 0.000 0.484 30 T N 2.696 117.212 114.554 -0.063 0.000 2.833 30 T HA 0.537 4.915 4.350 0.047 0.000 0.297 30 T C -0.170 174.455 174.700 -0.124 0.000 1.015 30 T CA -0.835 61.228 62.100 -0.061 0.000 0.963 30 T CB 0.649 69.497 68.868 -0.033 0.000 0.955 30 T HN 0.395 nan 8.240 nan 0.000 0.449 31 V N 3.280 123.070 119.914 -0.208 0.000 2.763 31 V HA 0.140 4.288 4.120 0.047 0.000 0.306 31 V C 0.450 176.276 176.094 -0.446 0.000 1.059 31 V CA -0.066 61.966 62.300 -0.446 0.000 1.138 31 V CB 0.603 31.919 31.823 -0.845 0.000 0.940 31 V HN 0.860 nan 8.190 nan 0.000 0.489 32 Q N 3.588 123.151 119.800 -0.395 0.000 2.563 32 Q HA 0.314 4.682 4.340 0.047 0.000 0.232 32 Q C -1.019 174.881 176.000 -0.166 0.000 1.106 32 Q CA -0.064 55.618 55.803 -0.202 0.000 0.913 32 Q CB 0.610 29.285 28.738 -0.105 0.000 1.175 32 Q HN 0.676 nan 8.270 nan 0.000 0.540 33 W N 1.480 122.787 121.300 0.011 0.000 2.251 33 W HA 0.381 5.070 4.660 0.048 0.000 0.327 33 W C 1.299 177.835 176.519 0.028 0.000 1.361 33 W CA -0.296 57.059 57.345 0.018 0.000 1.234 33 W CB 0.568 30.039 29.460 0.019 0.000 1.212 33 W HN 0.596 nan 8.180 nan 0.000 0.557 34 G N 1.561 110.536 108.800 0.292 0.000 2.494 34 G HA2 0.219 4.207 3.960 0.047 0.000 0.270 34 G HA3 0.219 4.207 3.960 0.047 0.000 0.270 34 G C -0.652 174.372 174.900 0.206 0.000 1.423 34 G CA -0.671 44.558 45.100 0.216 0.000 1.055 34 G HN 0.379 nan 8.290 nan 0.000 0.536 35 E N 0.023 120.322 120.200 0.165 0.000 2.073 35 E HA 0.116 4.494 4.350 0.047 0.000 0.269 35 E C 1.006 177.671 176.600 0.108 0.000 0.917 35 E CA -0.368 56.088 56.400 0.093 0.000 0.757 35 E CB 1.769 31.478 29.700 0.016 0.000 1.111 35 E HN 0.624 nan 8.360 nan 0.000 0.410 36 Q N 3.087 122.956 119.800 0.115 0.000 2.133 36 Q HA -0.243 4.125 4.340 0.047 0.000 0.208 36 Q C 0.600 176.643 176.000 0.072 0.000 0.991 36 Q CA 2.224 58.103 55.803 0.126 0.000 0.867 36 Q CB 0.183 28.959 28.738 0.064 0.000 0.911 36 Q HN 0.349 nan 8.270 nan 0.000 0.417 37 D N 0.233 120.632 120.400 -0.001 0.000 2.350 37 D HA -0.112 4.556 4.640 0.047 0.000 0.216 37 D C 0.825 177.045 176.300 -0.133 0.000 0.968 37 D CA 0.867 54.839 54.000 -0.046 0.000 0.894 37 D CB -0.229 40.545 40.800 -0.044 0.000 0.909 37 D HN 0.415 nan 8.370 nan 0.000 0.520 38 D N -0.582 119.649 120.400 -0.282 0.000 2.310 38 D HA -0.106 4.562 4.640 0.047 0.000 0.212 38 D C -0.105 175.786 176.300 -0.681 0.000 0.965 38 D CA 0.743 54.395 54.000 -0.580 0.000 0.879 38 D CB 0.070 40.275 40.800 -0.991 0.000 0.921 38 D HN 0.325 nan 8.370 nan 0.000 0.510 39 Y N 0.484 120.791 120.300 0.012 0.000 2.338 39 Y HA 0.413 4.992 4.550 0.047 0.000 0.333 39 Y C 0.163 176.064 175.900 0.001 0.000 0.968 39 Y CA -0.894 57.215 58.100 0.015 0.000 1.123 39 Y CB 1.331 39.808 38.460 0.029 0.000 1.165 39 Y HN -0.324 nan 8.280 nan 0.000 0.452 40 E N 2.007 122.276 120.200 0.116 0.000 2.183 40 E HA 0.488 4.866 4.350 0.047 0.000 0.271 40 E C -1.003 175.626 176.600 0.049 0.000 0.919 40 E CA -1.071 55.359 56.400 0.050 0.000 0.781 40 E CB 2.527 32.238 29.700 0.017 0.000 1.140 40 E HN 0.322 nan 8.360 nan 0.000 0.402 41 V N 3.754 123.660 119.914 -0.012 0.000 2.529 41 V HA -0.049 4.099 4.120 0.047 0.000 0.292 41 V C 0.884 176.994 176.094 0.027 0.000 1.028 41 V CA 0.388 62.669 62.300 -0.031 0.000 1.074 41 V CB 1.128 32.799 31.823 -0.254 0.000 0.958 41 V HN 0.635 nan 8.190 nan 0.000 0.481 42 V N 5.425 125.392 119.914 0.089 0.000 2.690 42 V HA 0.231 4.380 4.120 0.047 0.000 0.240 42 V C 0.594 176.759 176.094 0.119 0.000 1.078 42 V CA 0.874 63.223 62.300 0.081 0.000 1.102 42 V CB 0.016 31.875 31.823 0.060 0.000 0.800 42 V HN 1.005 nan 8.190 nan 0.000 0.479 43 R N -0.148 120.469 120.500 0.196 0.000 2.634 43 R HA 0.448 4.816 4.340 0.047 0.000 0.263 43 R C -1.005 175.484 176.300 0.315 0.000 1.060 43 R CA -0.817 55.417 56.100 0.223 0.000 0.898 43 R CB 1.671 32.051 30.300 0.134 0.000 1.253 43 R HN -0.028 nan 8.270 nan 0.000 0.461 44 K N 1.244 121.814 120.400 0.283 0.000 2.350 44 K HA 0.144 4.492 4.320 0.047 0.000 0.279 44 K C 0.623 177.184 176.600 -0.065 0.000 1.027 44 K CA 0.020 56.285 56.287 -0.037 0.000 0.969 44 K CB 1.079 33.523 32.500 -0.094 0.000 0.954 44 K HN 0.590 nan 8.250 nan 0.000 0.474 45 V N 0.056 119.882 119.914 -0.146 0.000 3.485 45 V HA 0.472 4.620 4.120 0.047 0.000 0.280 45 V C 0.358 176.399 176.094 -0.090 0.000 1.495 45 V CA 0.358 62.623 62.300 -0.058 0.000 1.018 45 V CB 0.419 32.253 31.823 0.017 0.000 0.818 45 V HN 0.764 nan 8.190 nan 0.000 0.436 46 G N 0.839 109.538 108.800 -0.168 0.000 2.523 46 G HA2 0.712 4.700 3.960 0.047 0.000 0.291 46 G HA3 0.712 4.700 3.960 0.047 0.000 0.291 46 G C -1.576 173.232 174.900 -0.154 0.000 1.450 46 G CA -0.441 44.588 45.100 -0.118 0.000 0.790 46 G HN 0.748 nan 8.290 nan 0.000 0.496 47 R N -1.142 119.310 120.500 -0.079 0.000 2.734 47 R HA 0.930 5.298 4.340 0.047 0.000 0.271 47 R C -0.046 176.242 176.300 -0.020 0.000 1.021 47 R CA -0.212 55.851 56.100 -0.061 0.000 0.893 47 R CB 1.228 31.494 30.300 -0.057 0.000 1.244 47 R HN 1.810 nan 8.270 nan 0.000 0.464 48 G N 0.114 108.904 108.800 -0.017 0.000 2.606 48 G HA2 0.253 4.241 3.960 0.047 0.000 0.300 48 G HA3 0.253 4.241 3.960 0.047 0.000 0.300 48 G C -0.681 174.168 174.900 -0.085 0.000 1.360 48 G CA -0.974 44.110 45.100 -0.026 0.000 0.783 48 G HN 0.442 nan 8.290 nan 0.000 0.484 49 K N -1.203 119.078 120.400 -0.198 0.000 2.160 49 K HA -0.112 4.236 4.320 0.047 0.000 0.206 49 K C 1.361 177.642 176.600 -0.531 0.000 1.047 49 K CA 1.888 57.902 56.287 -0.455 0.000 0.930 49 K CB -0.161 31.857 32.500 -0.803 0.000 0.720 49 K HN 0.505 nan 8.250 nan 0.000 0.450 50 Y N -0.973 119.341 120.300 0.022 0.000 2.430 50 Y HA 0.121 4.699 4.550 0.047 0.000 0.248 50 Y C 0.611 176.544 175.900 0.055 0.000 1.108 50 Y CA -0.398 57.724 58.100 0.037 0.000 1.264 50 Y CB 0.895 39.373 38.460 0.031 0.000 1.172 50 Y HN -0.080 nan 8.280 nan 0.000 0.520 51 S N -1.090 114.702 115.700 0.154 0.000 2.588 51 S HA 0.583 5.081 4.470 0.047 0.000 0.269 51 S C -1.230 173.418 174.600 0.079 0.000 1.157 51 S CA -1.085 57.200 58.200 0.141 0.000 0.824 51 S CB 2.559 65.859 63.200 0.167 0.000 1.126 51 S HN 0.091 nan 8.310 nan 0.000 0.464 52 E N 0.309 120.568 120.200 0.098 0.000 2.195 52 E HA 0.711 5.089 4.350 0.047 0.000 0.271 52 E C -1.397 175.142 176.600 -0.101 0.000 0.923 52 E CA -0.981 55.397 56.400 -0.038 0.000 0.790 52 E CB 2.163 31.890 29.700 0.045 0.000 1.155 52 E HN 0.488 nan 8.360 nan 0.000 0.402 53 V N 3.553 123.220 119.914 -0.411 0.000 2.656 53 V HA 0.522 4.670 4.120 0.047 0.000 0.307 53 V C -1.154 174.600 176.094 -0.567 0.000 1.051 53 V CA -0.721 61.435 62.300 -0.240 0.000 0.893 53 V CB 0.916 32.695 31.823 -0.074 0.000 0.999 53 V HN 0.519 nan 8.190 nan 0.000 0.426 54 F N 1.134 121.153 119.950 0.115 0.000 2.576 54 F HA 0.490 5.045 4.527 0.047 0.000 0.313 54 F C 0.187 176.073 175.800 0.144 0.000 1.078 54 F CA -0.809 57.259 58.000 0.113 0.000 0.921 54 F CB 1.686 40.745 39.000 0.098 0.000 1.232 54 F HN 0.495 nan 8.300 nan 0.000 0.459 55 E N 1.032 121.420 120.200 0.313 0.000 2.373 55 E HA 0.556 4.934 4.350 0.047 0.000 0.267 55 E C -0.208 176.530 176.600 0.230 0.000 1.032 55 E CA -0.083 56.487 56.400 0.282 0.000 0.889 55 E CB 0.965 30.800 29.700 0.225 0.000 0.984 55 E HN 0.861 nan 8.360 nan 0.000 0.425 56 G N 3.249 112.157 108.800 0.181 0.000 3.022 56 G HA2 0.570 4.558 3.960 0.047 0.000 0.284 56 G HA3 0.570 4.558 3.960 0.047 0.000 0.284 56 G C -1.456 173.498 174.900 0.090 0.000 1.375 56 G CA -0.760 44.422 45.100 0.137 0.000 0.902 56 G HN 0.599 nan 8.290 nan 0.000 0.538 57 I N 0.334 120.967 120.570 0.105 0.000 2.582 57 I HA 0.364 4.562 4.170 0.047 0.000 0.292 57 I C -1.027 175.180 176.117 0.150 0.000 1.066 57 I CA -1.048 60.305 61.300 0.089 0.000 1.053 57 I CB 2.223 40.243 38.000 0.033 0.000 1.241 57 I HN 0.421 nan 8.210 nan 0.000 0.421 58 N N 6.171 124.966 118.700 0.159 0.000 2.405 58 N HA 0.047 4.815 4.740 0.047 0.000 0.260 58 N C 0.866 176.366 175.510 -0.017 0.000 1.152 58 N CA -0.070 53.035 53.050 0.092 0.000 0.948 58 N CB 1.468 40.045 38.487 0.150 0.000 1.111 58 N HN 0.559 nan 8.380 nan 0.000 0.485 59 V N 1.880 121.743 119.914 -0.086 0.000 2.809 59 V HA -0.095 4.053 4.120 0.047 0.000 0.256 59 V C 1.419 177.478 176.094 -0.059 0.000 1.080 59 V CA 1.339 63.602 62.300 -0.062 0.000 1.102 59 V CB -0.778 31.003 31.823 -0.069 0.000 0.705 59 V HN 0.496 nan 8.190 nan 0.000 0.475 60 N N 2.914 121.565 118.700 -0.081 0.000 2.058 60 N HA -0.159 4.609 4.740 0.047 0.000 0.191 60 N C 1.466 176.960 175.510 -0.026 0.000 1.037 60 N CA 1.928 54.944 53.050 -0.056 0.000 0.848 60 N CB -0.339 38.109 38.487 -0.066 0.000 1.021 60 N HN 0.800 nan 8.380 nan 0.000 0.422 61 N N -0.837 117.856 118.700 -0.011 0.000 2.171 61 N HA 0.077 4.845 4.740 0.047 0.000 0.212 61 N C -0.645 174.871 175.510 0.011 0.000 1.184 61 N CA -0.054 52.999 53.050 0.006 0.000 0.888 61 N CB -0.207 38.292 38.487 0.019 0.000 1.038 61 N HN 0.075 nan 8.380 nan 0.000 0.517 62 N N -0.355 118.349 118.700 0.007 0.000 2.753 62 N HA -0.209 4.559 4.740 0.047 0.000 0.251 62 N C -0.976 174.541 175.510 0.013 0.000 1.097 62 N CA 0.859 53.913 53.050 0.007 0.000 0.786 62 N CB -0.990 37.497 38.487 0.000 0.000 1.137 62 N HN 0.541 nan 8.380 nan 0.000 0.566 63 E N 1.481 121.699 120.200 0.031 0.000 2.313 63 E HA 0.235 4.613 4.350 0.047 0.000 0.276 63 E C -0.005 176.619 176.600 0.040 0.000 1.031 63 E CA -0.252 56.171 56.400 0.040 0.000 0.857 63 E CB 0.756 30.496 29.700 0.067 0.000 1.040 63 E HN 0.029 nan 8.360 nan 0.000 0.408 64 K N 2.051 122.444 120.400 -0.012 0.000 2.380 64 K HA 0.219 4.567 4.320 0.047 0.000 0.267 64 K C -0.316 176.336 176.600 0.087 0.000 0.990 64 K CA -0.163 56.080 56.287 -0.074 0.000 0.946 64 K CB 0.155 32.408 32.500 -0.410 0.000 0.937 64 K HN 0.683 nan 8.250 nan 0.000 0.491 65 C N -0.326 119.060 119.300 0.143 0.000 3.323 65 C HA 0.613 5.102 4.460 0.047 0.000 0.324 65 C C -0.900 174.286 174.990 0.327 0.000 1.428 65 C CA -1.268 57.900 59.018 0.249 0.000 1.368 65 C CB 0.548 28.389 27.740 0.167 0.000 1.731 65 C HN 0.572 nan 8.230 nan 0.000 0.455 66 I N 1.842 122.610 120.570 0.330 0.000 2.377 66 I HA 0.466 4.664 4.170 0.047 0.000 0.293 66 I C -0.320 175.978 176.117 0.302 0.000 0.987 66 I CA -0.554 60.946 61.300 0.334 0.000 1.185 66 I CB 1.445 39.624 38.000 0.299 0.000 1.341 66 I HN 0.631 nan 8.210 nan 0.000 0.455 67 I N 6.146 126.895 120.570 0.298 0.000 2.355 67 I HA 0.313 4.511 4.170 0.047 0.000 0.288 67 I C 0.215 176.554 176.117 0.370 0.000 0.999 67 I CA -0.657 60.802 61.300 0.265 0.000 1.163 67 I CB 1.389 39.523 38.000 0.223 0.000 1.316 67 I HN 0.406 nan 8.210 nan 0.000 0.454 68 K N 8.090 128.690 120.400 0.334 0.000 2.334 68 K HA 0.527 4.875 4.320 0.047 0.000 0.265 68 K C -0.846 175.926 176.600 0.288 0.000 1.039 68 K CA -0.521 55.971 56.287 0.342 0.000 0.920 68 K CB 0.865 33.638 32.500 0.455 0.000 1.160 68 K HN 0.592 nan 8.250 nan 0.000 0.451 69 I N 6.267 127.033 120.570 0.328 0.000 2.325 69 I HA 0.170 4.368 4.170 0.047 0.000 0.291 69 I C 0.103 176.353 176.117 0.223 0.000 1.019 69 I CA -0.707 60.753 61.300 0.267 0.000 1.302 69 I CB 0.834 39.011 38.000 0.295 0.000 1.401 69 I HN 0.391 nan 8.210 nan 0.000 0.485 70 L N 6.982 128.318 121.223 0.188 0.000 2.331 70 L HA 0.321 4.689 4.340 0.047 0.000 0.278 70 L C 0.450 177.413 176.870 0.154 0.000 1.106 70 L CA -0.628 54.318 54.840 0.176 0.000 0.824 70 L CB 0.546 42.708 42.059 0.171 0.000 1.142 70 L HN 0.577 nan 8.230 nan 0.000 0.443 71 K N 3.093 123.586 120.400 0.155 0.000 2.180 71 K HA 0.230 4.578 4.320 0.047 0.000 0.251 71 K C -2.226 174.452 176.600 0.130 0.000 1.014 71 K CA -1.542 54.822 56.287 0.129 0.000 0.913 71 K CB -0.086 32.481 32.500 0.112 0.000 1.008 71 K HN 0.313 nan 8.250 nan 0.000 0.490 72 P HA -0.109 nan 4.420 nan 0.000 0.258 72 P C -1.122 176.245 177.300 0.112 0.000 1.172 72 P CA 0.266 63.423 63.100 0.095 0.000 0.762 72 P CB 0.395 32.139 31.700 0.074 0.000 0.764 73 V N 4.553 124.532 119.914 0.108 0.000 2.841 73 V HA 0.366 4.514 4.120 0.047 0.000 0.310 73 V C -0.585 175.566 176.094 0.094 0.000 1.090 73 V CA -1.075 61.289 62.300 0.108 0.000 0.930 73 V CB 2.165 34.054 31.823 0.111 0.000 1.014 73 V HN 0.216 nan 8.190 nan 0.000 0.425 74 K N 4.021 124.472 120.400 0.084 0.000 2.414 74 K HA 0.234 4.582 4.320 0.047 0.000 0.272 74 K C 0.965 177.620 176.600 0.092 0.000 0.993 74 K CA -0.169 56.166 56.287 0.081 0.000 0.964 74 K CB 0.692 33.237 32.500 0.075 0.000 0.925 74 K HN 0.556 nan 8.250 nan 0.000 0.487 75 K N 2.433 122.890 120.400 0.095 0.000 2.032 75 K HA -0.175 4.173 4.320 0.047 0.000 0.209 75 K C 1.775 178.447 176.600 0.120 0.000 1.048 75 K CA 1.393 57.745 56.287 0.108 0.000 0.927 75 K CB -0.077 32.482 32.500 0.099 0.000 0.712 75 K HN 0.536 nan 8.250 nan 0.000 0.441 76 K N 1.194 121.671 120.400 0.127 0.000 2.059 76 K HA -0.213 4.135 4.320 0.047 0.000 0.212 76 K C 2.170 178.897 176.600 0.213 0.000 1.050 76 K CA 1.692 58.096 56.287 0.195 0.000 0.927 76 K CB -0.033 32.573 32.500 0.177 0.000 0.714 76 K HN -0.020 nan 8.250 nan 0.000 0.447 77 K N 0.794 121.266 120.400 0.120 0.000 2.025 77 K HA -0.098 4.250 4.320 0.047 0.000 0.207 77 K C 2.226 178.834 176.600 0.013 0.000 1.049 77 K CA 1.241 57.555 56.287 0.045 0.000 0.933 77 K CB -0.162 32.348 32.500 0.017 0.000 0.714 77 K HN 0.278 nan 8.250 nan 0.000 0.438 78 I N 1.212 121.813 120.570 0.051 0.000 2.286 78 I HA -0.291 3.907 4.170 0.047 0.000 0.248 78 I C 1.822 177.958 176.117 0.031 0.000 1.115 78 I CA 1.430 62.759 61.300 0.050 0.000 1.392 78 I CB 0.045 38.101 38.000 0.094 0.000 1.065 78 I HN 0.177 nan 8.210 nan 0.000 0.418 79 K N 0.141 120.582 120.400 0.068 0.000 2.097 79 K HA -0.215 4.133 4.320 0.047 0.000 0.205 79 K C 2.245 178.874 176.600 0.049 0.000 1.050 79 K CA 1.071 57.408 56.287 0.083 0.000 0.938 79 K CB -0.235 32.370 32.500 0.176 0.000 0.718 79 K HN 0.301 nan 8.250 nan 0.000 0.442 80 R N 1.583 122.030 120.500 -0.088 0.000 2.096 80 R HA -0.223 4.145 4.340 0.047 0.000 0.240 80 R C 2.232 178.409 176.300 -0.206 0.000 1.139 80 R CA 2.026 57.826 56.100 -0.499 0.000 0.952 80 R CB -0.063 29.787 30.300 -0.751 0.000 0.854 80 R HN 0.259 nan 8.270 nan 0.000 0.436 81 E N 0.188 120.326 120.200 -0.103 0.000 2.047 81 E HA -0.175 4.203 4.350 0.047 0.000 0.191 81 E C 2.049 178.645 176.600 -0.006 0.000 0.987 81 E CA 1.354 57.739 56.400 -0.024 0.000 0.799 81 E CB -0.108 29.605 29.700 0.021 0.000 0.752 81 E HN 0.408 nan 8.360 nan 0.000 0.449 82 I N 0.830 121.389 120.570 -0.019 0.000 2.163 82 I HA -0.270 3.928 4.170 0.047 0.000 0.243 82 I C 2.591 178.680 176.117 -0.047 0.000 1.085 82 I CA 1.296 62.568 61.300 -0.046 0.000 1.347 82 I CB -0.228 37.719 38.000 -0.087 0.000 1.044 82 I HN 0.072 nan 8.210 nan 0.000 0.408 83 K N 1.512 121.907 120.400 -0.010 0.000 2.057 83 K HA -0.103 4.245 4.320 0.047 0.000 0.207 83 K C 1.866 178.460 176.600 -0.011 0.000 1.049 83 K CA 1.521 57.825 56.287 0.030 0.000 0.931 83 K CB -0.289 32.312 32.500 0.168 0.000 0.714 83 K HN 0.245 nan 8.250 nan 0.000 0.440 84 I N 0.295 120.824 120.570 -0.068 0.000 2.226 84 I HA -0.278 3.920 4.170 0.047 0.000 0.245 84 I C 2.055 178.015 176.117 -0.261 0.000 1.100 84 I CA 1.041 62.203 61.300 -0.230 0.000 1.374 84 I CB -0.198 37.639 38.000 -0.271 0.000 1.057 84 I HN 0.130 nan 8.210 nan 0.000 0.413 85 L N -0.016 121.097 121.223 -0.184 0.000 2.046 85 L HA -0.267 4.101 4.340 0.047 0.000 0.208 85 L C 2.694 179.476 176.870 -0.146 0.000 1.077 85 L CA 1.568 56.294 54.840 -0.192 0.000 0.747 85 L CB -0.563 41.477 42.059 -0.032 0.000 0.896 85 L HN 0.314 nan 8.230 nan 0.000 0.432 86 Q N -0.426 119.314 119.800 -0.099 0.000 2.050 86 Q HA -0.191 4.177 4.340 0.047 0.000 0.202 86 Q C 2.060 178.033 176.000 -0.045 0.000 0.980 86 Q CA 1.495 57.258 55.803 -0.066 0.000 0.840 86 Q CB -0.179 28.525 28.738 -0.057 0.000 0.898 86 Q HN 0.471 nan 8.270 nan 0.000 0.424 87 N N 0.329 118.993 118.700 -0.061 0.000 2.137 87 N HA -0.101 4.667 4.740 0.047 0.000 0.190 87 N C 0.771 176.301 175.510 0.034 0.000 1.017 87 N CA 0.984 54.033 53.050 -0.002 0.000 0.859 87 N CB -0.164 38.250 38.487 -0.121 0.000 1.002 87 N HN 0.139 nan 8.380 nan 0.000 0.428 91 G N 1.211 109.771 108.800 -0.400 0.000 2.594 91 G HA2 0.493 4.481 3.960 0.047 0.000 0.243 91 G HA3 0.493 4.481 3.960 0.047 0.000 0.243 91 G C -2.054 172.492 174.900 -0.589 0.000 1.229 91 G CA -0.709 43.787 45.100 -1.005 0.000 0.843 91 G HN 0.091 nan 8.290 nan 0.000 0.578 92 P HA 0.042 nan 4.420 nan 0.000 0.266 92 P C -0.167 177.028 177.300 -0.175 0.000 1.215 92 P CA -0.046 62.882 63.100 -0.287 0.000 0.763 92 P CB 0.519 32.072 31.700 -0.245 0.000 0.806 93 N N 0.356 118.991 118.700 -0.108 0.000 2.753 93 N HA -0.132 4.637 4.740 0.047 0.000 0.251 93 N C -0.147 175.369 175.510 0.009 0.000 1.097 93 N CA 0.902 53.925 53.050 -0.045 0.000 0.786 93 N CB -1.354 37.100 38.487 -0.055 0.000 1.137 93 N HN 0.419 nan 8.380 nan 0.000 0.566 94 I N 0.944 121.508 120.570 -0.010 0.000 2.371 94 I HA 0.176 4.374 4.170 0.047 0.000 0.290 94 I C 1.459 177.601 176.117 0.041 0.000 1.028 94 I CA -0.935 60.392 61.300 0.045 0.000 1.345 94 I CB 0.823 38.774 38.000 -0.082 0.000 1.407 94 I HN -0.165 nan 8.210 nan 0.000 0.501 95 V N 8.117 128.104 119.914 0.122 0.000 2.790 95 V HA -0.142 4.006 4.120 0.047 0.000 0.304 95 V C 0.770 176.937 176.094 0.122 0.000 1.142 95 V CA 0.544 62.903 62.300 0.097 0.000 1.282 95 V CB 0.015 31.861 31.823 0.038 0.000 0.877 95 V HN 0.678 nan 8.190 nan 0.000 0.504 96 K N 5.991 126.491 120.400 0.167 0.000 2.253 96 K HA 0.362 4.710 4.320 0.047 0.000 0.277 96 K C -0.607 176.138 176.600 0.242 0.000 1.053 96 K CA -0.702 55.671 56.287 0.143 0.000 0.892 96 K CB 1.390 33.941 32.500 0.086 0.000 1.102 96 K HN 0.579 nan 8.250 nan 0.000 0.469 97 L N 4.950 126.261 121.223 0.146 0.000 2.361 97 L HA 0.050 4.418 4.340 0.047 0.000 0.278 97 L C 0.244 177.040 176.870 -0.123 0.000 1.113 97 L CA 0.183 54.966 54.840 -0.096 0.000 0.849 97 L CB 0.501 42.477 42.059 -0.139 0.000 1.155 97 L HN 0.611 nan 8.230 nan 0.000 0.452 98 L N 3.336 124.448 121.223 -0.184 0.000 2.357 98 L HA 0.417 4.785 4.340 0.047 0.000 0.211 98 L C 0.279 177.080 176.870 -0.115 0.000 1.075 98 L CA 0.719 55.497 54.840 -0.103 0.000 0.830 98 L CB -0.677 41.345 42.059 -0.061 0.000 0.996 98 L HN 0.721 nan 8.230 nan 0.000 0.467 99 D N -2.040 118.232 120.400 -0.214 0.000 2.653 99 D HA 0.450 5.118 4.640 0.047 0.000 0.258 99 D C -1.367 174.811 176.300 -0.204 0.000 1.252 99 D CA -0.311 53.601 54.000 -0.146 0.000 0.777 99 D CB 1.887 42.646 40.800 -0.068 0.000 1.339 99 D HN -0.185 nan 8.370 nan 0.000 0.422 100 I N 1.299 121.812 120.570 -0.093 0.000 2.499 100 I HA 0.559 4.757 4.170 0.047 0.000 0.288 100 I C -0.262 175.982 176.117 0.211 0.000 1.048 100 I CA -0.976 60.294 61.300 -0.050 0.000 1.062 100 I CB 1.974 39.837 38.000 -0.227 0.000 1.238 100 I HN 0.244 nan 8.210 nan 0.000 0.426 101 V N 3.476 123.598 119.914 0.346 0.000 3.159 101 V HA 0.813 4.961 4.120 0.047 0.000 0.308 101 V C -1.151 175.124 176.094 0.301 0.000 1.190 101 V CA -0.762 61.783 62.300 0.408 0.000 1.037 101 V CB 2.322 34.306 31.823 0.268 0.000 1.060 101 V HN 0.947 nan 8.190 nan 0.000 0.437 102 R N 0.431 120.945 120.500 0.024 0.000 2.707 102 R HA 0.593 4.961 4.340 0.047 0.000 0.272 102 R C -1.636 174.577 176.300 -0.145 0.000 1.011 102 R CA -0.525 55.454 56.100 -0.203 0.000 0.893 102 R CB 1.968 31.801 30.300 -0.779 0.000 1.233 102 R HN 0.812 nan 8.270 nan 0.000 0.464 103 D N 1.263 121.600 120.400 -0.104 0.000 2.348 103 D HA -0.005 4.663 4.640 0.047 0.000 0.253 103 D C 0.839 177.088 176.300 -0.086 0.000 1.161 103 D CA 0.013 53.980 54.000 -0.056 0.000 0.876 103 D CB 1.579 42.369 40.800 -0.016 0.000 1.160 103 D HN 0.589 nan 8.370 nan 0.000 0.459 104 Q N 2.660 122.426 119.800 -0.056 0.000 2.084 104 Q HA -0.258 4.110 4.340 0.047 0.000 0.202 104 Q C 1.112 177.095 176.000 -0.029 0.000 0.978 104 Q CA 1.339 57.103 55.803 -0.064 0.000 0.844 104 Q CB -0.025 28.694 28.738 -0.031 0.000 0.898 104 Q HN 0.758 nan 8.270 nan 0.000 0.426 105 H N -0.393 118.639 119.070 -0.065 0.000 2.299 105 H HA -0.056 4.528 4.556 0.047 0.000 0.302 105 H C 2.187 177.485 175.328 -0.050 0.000 1.078 105 H CA 2.333 58.352 56.048 -0.049 0.000 1.323 105 H CB 0.037 29.778 29.762 -0.035 0.000 1.381 105 H HN 0.293 nan 8.280 nan 0.000 0.498 106 S N -1.379 114.321 115.700 -0.000 0.000 2.486 106 S HA 0.124 4.622 4.470 0.047 0.000 0.220 106 S C 0.887 175.443 174.600 -0.074 0.000 1.011 106 S CA 0.460 58.636 58.200 -0.040 0.000 0.921 106 S CB 0.473 63.695 63.200 0.036 0.000 0.785 106 S HN 0.366 nan 8.310 nan 0.000 0.517 107 K N 0.861 121.200 120.400 -0.103 0.000 3.423 107 K HA -0.099 4.249 4.320 0.047 0.000 0.306 107 K C -0.486 176.045 176.600 -0.115 0.000 1.331 107 K CA 0.980 57.170 56.287 -0.162 0.000 0.905 107 K CB -2.720 29.692 32.500 -0.147 0.000 1.332 107 K HN 0.522 nan 8.250 nan 0.000 0.473 108 T N 2.992 117.513 114.554 -0.055 0.000 2.784 108 T HA 0.196 4.574 4.350 0.047 0.000 0.291 108 T C -2.211 172.494 174.700 0.010 0.000 0.942 108 T CA -0.659 61.443 62.100 0.003 0.000 1.161 108 T CB 0.639 69.523 68.868 0.027 0.000 0.885 108 T HN 0.045 nan 8.240 nan 0.000 0.534 109 P HA 0.444 nan 4.420 nan 0.000 0.286 109 P C -1.000 176.405 177.300 0.174 0.000 1.261 109 P CA -0.732 62.470 63.100 0.171 0.000 0.821 109 P CB 1.114 33.015 31.700 0.336 0.000 1.013 110 S N 1.528 117.337 115.700 0.182 0.000 2.532 110 S HA 0.519 5.017 4.470 0.047 0.000 0.299 110 S C -0.296 174.347 174.600 0.071 0.000 1.105 110 S CA -0.654 57.626 58.200 0.133 0.000 1.018 110 S CB 0.648 63.909 63.200 0.102 0.000 1.021 110 S HN 0.268 nan 8.310 nan 0.000 0.483 111 L N 3.795 125.030 121.223 0.020 0.000 2.295 111 L HA 0.557 4.925 4.340 0.047 0.000 0.285 111 L C -0.732 175.903 176.870 -0.392 0.000 1.035 111 L CA -0.786 53.917 54.840 -0.227 0.000 0.806 111 L CB 0.798 42.725 42.059 -0.221 0.000 1.214 111 L HN 0.424 nan 8.230 nan 0.000 0.426 112 I N 3.093 123.311 120.570 -0.587 0.000 2.354 112 I HA 0.421 4.619 4.170 0.047 0.000 0.292 112 I C -0.311 175.454 176.117 -0.587 0.000 0.989 112 I CA -0.227 60.766 61.300 -0.511 0.000 1.188 112 I CB 1.075 38.640 38.000 -0.726 0.000 1.342 112 I HN 0.334 nan 8.210 nan 0.000 0.457 113 F N 2.892 122.823 119.950 -0.032 0.000 2.575 113 F HA 0.362 4.918 4.527 0.047 0.000 0.330 113 F C 0.732 176.559 175.800 0.044 0.000 1.056 113 F CA -1.028 56.980 58.000 0.012 0.000 0.964 113 F CB 0.954 39.979 39.000 0.041 0.000 1.258 113 F HN 0.492 nan 8.300 nan 0.000 0.484 114 E N 0.490 120.845 120.200 0.259 0.000 2.534 114 E HA -0.124 4.254 4.350 0.047 0.000 0.264 114 E C -1.259 175.481 176.600 0.234 0.000 0.981 114 E CA -0.171 56.352 56.400 0.205 0.000 0.948 114 E CB 0.337 30.127 29.700 0.149 0.000 0.934 114 E HN 0.586 nan 8.360 nan 0.000 0.459 115 Y N 3.146 123.514 120.300 0.114 0.000 2.359 115 Y HA 0.298 4.877 4.550 0.048 0.000 0.330 115 Y C -0.826 175.122 175.900 0.080 0.000 1.143 115 Y CA -0.433 57.727 58.100 0.100 0.000 1.318 115 Y CB 0.838 39.353 38.460 0.092 0.000 1.234 115 Y HN 0.353 nan 8.280 nan 0.000 0.522 116 V N 6.314 125.815 119.914 -0.689 0.000 2.487 116 V HA 0.163 4.311 4.120 0.047 0.000 0.298 116 V C -0.504 175.080 176.094 -0.850 0.000 1.028 116 V CA -1.212 60.763 62.300 -0.542 0.000 0.860 116 V CB 1.594 33.270 31.823 -0.245 0.000 0.991 116 V HN 0.760 nan 8.190 nan 0.000 0.427 117 N N 4.056 122.473 118.700 -0.471 0.000 2.895 117 N HA 0.070 4.838 4.740 0.047 0.000 0.277 117 N C -0.109 175.347 175.510 -0.090 0.000 1.185 117 N CA 0.075 53.004 53.050 -0.203 0.000 1.106 117 N CB -0.281 38.281 38.487 0.125 0.000 1.422 117 N HN 0.776 nan 8.380 nan 0.000 0.521 118 N N 0.686 119.307 118.700 -0.131 0.000 2.508 118 N HA 0.169 4.937 4.740 0.047 0.000 0.264 118 N C -0.974 174.520 175.510 -0.027 0.000 1.216 118 N CA 0.192 53.199 53.050 -0.073 0.000 0.943 118 N CB 0.630 39.061 38.487 -0.093 0.000 1.113 118 N HN 0.156 nan 8.380 nan 0.000 0.447 119 T N 1.931 116.470 114.554 -0.024 0.000 2.779 119 T HA 0.105 4.483 4.350 0.047 0.000 0.280 119 T C -0.870 173.790 174.700 -0.067 0.000 0.987 119 T CA -0.503 61.582 62.100 -0.025 0.000 0.966 119 T CB 0.739 69.610 68.868 0.005 0.000 0.933 119 T HN 0.508 nan 8.240 nan 0.000 0.442 120 D N 2.505 122.847 120.400 -0.096 0.000 2.662 120 D HA -0.109 4.559 4.640 0.047 0.000 0.237 120 D C 1.216 177.345 176.300 -0.285 0.000 1.154 120 D CA -0.296 53.594 54.000 -0.183 0.000 0.861 120 D CB 0.110 40.779 40.800 -0.217 0.000 1.146 120 D HN 0.552 nan 8.370 nan 0.000 0.518 121 F N 3.953 123.662 119.950 -0.402 0.000 2.192 121 F HA -0.181 4.376 4.527 0.049 0.000 0.301 121 F C 1.694 177.112 175.800 -0.637 0.000 1.079 121 F CA 0.952 58.490 58.000 -0.770 0.000 1.303 121 F CB -0.301 37.971 39.000 -1.214 0.000 1.024 121 F HN 0.198 nan 8.300 nan 0.000 0.494 122 K N 0.857 120.520 120.400 -1.228 0.000 2.211 122 K HA -0.009 4.339 4.320 0.047 0.000 0.203 122 K C 2.137 178.515 176.600 -0.370 0.000 1.050 122 K CA 1.343 57.126 56.287 -0.841 0.000 0.945 122 K CB -0.343 31.669 32.500 -0.815 0.000 0.732 122 K HN 0.395 nan 8.250 nan 0.000 0.451 123 V N 0.752 120.490 119.914 -0.292 0.000 2.795 123 V HA -0.102 4.046 4.120 0.047 0.000 0.243 123 V C 2.054 178.107 176.094 -0.068 0.000 1.069 123 V CA 0.386 62.601 62.300 -0.142 0.000 1.089 123 V CB -0.127 31.626 31.823 -0.116 0.000 0.756 123 V HN 0.097 nan 8.190 nan 0.000 0.471 124 L N -0.089 121.085 121.223 -0.081 0.000 1.961 124 L HA -0.168 4.200 4.340 0.047 0.000 0.210 124 L C 2.454 179.396 176.870 0.120 0.000 1.072 124 L CA 2.391 57.228 54.840 -0.006 0.000 0.749 124 L CB -0.939 41.101 42.059 -0.031 0.000 0.889 124 L HN 0.300 nan 8.230 nan 0.000 0.432 125 Y N 0.212 120.490 120.300 -0.038 0.000 2.114 125 Y HA -0.153 4.427 4.550 0.050 0.000 0.282 125 Y C -0.084 175.825 175.900 0.016 0.000 1.165 125 Y CA 1.257 59.358 58.100 0.002 0.000 1.148 125 Y CB -2.748 35.751 38.460 0.065 0.000 0.972 125 Y HN 0.346 nan 8.280 nan 0.000 0.504 126 P HA -0.097 nan 4.420 nan 0.000 0.225 126 P C 1.445 178.812 177.300 0.111 0.000 1.148 126 P CA 2.207 65.377 63.100 0.117 0.000 0.779 126 P CB -0.273 31.468 31.700 0.069 0.000 0.780 127 T N -4.619 109.999 114.554 0.106 0.000 3.037 127 T HA 0.130 4.508 4.350 0.047 0.000 0.251 127 T C 0.730 175.515 174.700 0.140 0.000 1.079 127 T CA -0.112 62.055 62.100 0.112 0.000 1.067 127 T CB -0.756 68.176 68.868 0.107 0.000 0.948 127 T HN -0.070 nan 8.240 nan 0.000 0.496 128 L N 4.062 125.360 121.223 0.125 0.000 2.540 128 L HA 0.198 4.566 4.340 0.047 0.000 0.276 128 L C 1.121 178.083 176.870 0.154 0.000 1.212 128 L CA -0.404 54.518 54.840 0.137 0.000 0.893 128 L CB 0.196 42.306 42.059 0.084 0.000 1.138 128 L HN 0.398 nan 8.230 nan 0.000 0.491 129 T N -1.742 112.917 114.554 0.176 0.000 2.856 129 T HA -0.028 4.350 4.350 0.047 0.000 0.306 129 T C 0.875 175.642 174.700 0.111 0.000 1.062 129 T CA -0.508 61.692 62.100 0.166 0.000 1.083 129 T CB 1.110 70.081 68.868 0.172 0.000 0.984 129 T HN 0.681 nan 8.240 nan 0.000 0.542 130 D N -0.111 120.337 120.400 0.080 0.000 2.116 130 D HA -0.247 4.421 4.640 0.047 0.000 0.193 130 D C 1.576 177.906 176.300 0.049 0.000 0.998 130 D CA 1.631 55.643 54.000 0.021 0.000 0.836 130 D CB -0.501 40.300 40.800 0.003 0.000 0.951 130 D HN 0.708 nan 8.370 nan 0.000 0.449 131 Y N 1.150 121.433 120.300 -0.028 0.000 2.165 131 Y HA -0.184 4.394 4.550 0.047 0.000 0.286 131 Y C 1.862 177.757 175.900 -0.009 0.000 1.155 131 Y CA 2.099 60.167 58.100 -0.054 0.000 1.164 131 Y CB -0.428 37.994 38.460 -0.064 0.000 0.978 131 Y HN -0.019 nan 8.280 nan 0.000 0.513 132 D N 0.172 120.595 120.400 0.039 0.000 2.123 132 D HA -0.226 4.442 4.640 0.047 0.000 0.196 132 D C 2.327 178.651 176.300 0.039 0.000 0.992 132 D CA 1.923 55.939 54.000 0.027 0.000 0.833 132 D CB -0.360 40.575 40.800 0.225 0.000 0.954 132 D HN 0.450 nan 8.370 nan 0.000 0.455 133 I N 0.757 121.358 120.570 0.051 0.000 2.202 133 I HA -0.230 3.968 4.170 0.047 0.000 0.242 133 I C 2.556 178.740 176.117 0.112 0.000 1.091 133 I CA 0.936 62.292 61.300 0.093 0.000 1.368 133 I CB -0.079 37.965 38.000 0.074 0.000 1.058 133 I HN -0.077 nan 8.210 nan 0.000 0.410 134 R N -0.253 120.221 120.500 -0.044 0.000 2.091 134 R HA -0.246 4.122 4.340 0.047 0.000 0.238 134 R C 2.389 178.658 176.300 -0.051 0.000 1.136 134 R CA 1.980 57.986 56.100 -0.157 0.000 0.959 134 R CB -0.822 29.113 30.300 -0.608 0.000 0.856 134 R HN 0.356 nan 8.270 nan 0.000 0.437 135 Y N 0.656 120.687 120.300 -0.448 0.000 2.089 135 Y HA -0.296 4.285 4.550 0.051 0.000 0.282 135 Y C 1.991 177.741 175.900 -0.251 0.000 1.139 135 Y CA 1.526 59.332 58.100 -0.491 0.000 1.123 135 Y CB -0.510 37.487 38.460 -0.772 0.000 0.980 135 Y HN -0.037 nan 8.280 nan 0.000 0.493 136 Y N -0.229 120.027 120.300 -0.073 0.000 2.242 136 Y HA -0.212 4.365 4.550 0.046 0.000 0.291 136 Y C 2.505 178.315 175.900 -0.149 0.000 1.137 136 Y CA 0.945 58.959 58.100 -0.144 0.000 1.181 136 Y CB -0.553 37.891 38.460 -0.027 0.000 0.989 136 Y HN 0.162 nan 8.280 nan 0.000 0.527 137 I N -1.308 119.327 120.570 0.107 0.000 2.179 137 I HA -0.349 3.849 4.170 0.047 0.000 0.242 137 I C 2.182 178.239 176.117 -0.100 0.000 1.088 137 I CA 1.579 62.931 61.300 0.087 0.000 1.357 137 I CB -1.344 36.805 38.000 0.249 0.000 1.051 137 I HN 0.220 nan 8.210 nan 0.000 0.409 138 Y N 2.297 122.400 120.300 -0.328 0.000 2.151 138 Y HA -0.276 4.285 4.550 0.017 0.000 0.284 138 Y C 2.636 178.257 175.900 -0.464 0.000 1.166 138 Y CA 1.865 59.572 58.100 -0.656 0.000 1.163 138 Y CB -0.040 38.045 38.460 -0.624 0.000 0.974 138 Y HN 0.175 nan 8.280 nan 0.000 0.511 139 E N -0.353 119.628 120.200 -0.365 0.000 2.106 139 E HA -0.175 4.203 4.350 0.047 0.000 0.192 139 E C 2.201 178.645 176.600 -0.261 0.000 0.984 139 E CA 1.028 57.225 56.400 -0.337 0.000 0.806 139 E CB -0.670 28.847 29.700 -0.305 0.000 0.750 139 E HN 0.459 nan 8.360 nan 0.000 0.458 140 L N 0.884 121.984 121.223 -0.206 0.000 2.046 140 L HA -0.112 4.256 4.340 0.047 0.000 0.208 140 L C 2.206 178.940 176.870 -0.227 0.000 1.077 140 L CA 1.334 56.069 54.840 -0.175 0.000 0.747 140 L CB -0.578 41.401 42.059 -0.134 0.000 0.896 140 L HN 0.060 nan 8.230 nan 0.000 0.432 141 L N -0.717 120.320 121.223 -0.310 0.000 2.079 141 L HA -0.251 4.117 4.340 0.047 0.000 0.210 141 L C 2.577 179.235 176.870 -0.353 0.000 1.081 141 L CA 1.384 56.017 54.840 -0.344 0.000 0.752 141 L CB -0.579 41.188 42.059 -0.487 0.000 0.896 141 L HN 0.271 nan 8.230 nan 0.000 0.433 142 K N -0.039 120.109 120.400 -0.420 0.000 2.063 142 K HA -0.195 4.153 4.320 0.047 0.000 0.208 142 K C 2.230 178.729 176.600 -0.168 0.000 1.048 142 K CA 1.493 57.589 56.287 -0.318 0.000 0.928 142 K CB -0.270 32.038 32.500 -0.319 0.000 0.713 142 K HN 0.319 nan 8.250 nan 0.000 0.442 143 A N 1.171 123.905 122.820 -0.142 0.000 1.898 143 A HA -0.112 4.236 4.320 0.047 0.000 0.216 143 A C 2.100 179.664 177.584 -0.033 0.000 1.181 143 A CA 1.195 53.215 52.037 -0.029 0.000 0.620 143 A CB -0.491 18.509 19.000 0.000 0.000 0.819 143 A HN 0.146 nan 8.150 nan 0.000 0.442 144 L N -0.900 120.219 121.223 -0.174 0.000 2.044 144 L HA -0.137 4.231 4.340 0.047 0.000 0.205 144 L C 2.414 178.974 176.870 -0.517 0.000 1.075 144 L CA 1.609 56.212 54.840 -0.396 0.000 0.747 144 L CB -0.555 41.292 42.059 -0.352 0.000 0.903 144 L HN 0.432 nan 8.230 nan 0.000 0.435 145 D N -0.619 119.632 120.400 -0.248 0.000 2.123 145 D HA -0.294 4.374 4.640 0.047 0.000 0.196 145 D C 2.043 178.245 176.300 -0.163 0.000 0.992 145 D CA 1.402 55.331 54.000 -0.118 0.000 0.833 145 D CB -0.055 40.716 40.800 -0.049 0.000 0.954 145 D HN 0.277 nan 8.370 nan 0.000 0.455 146 Y N 0.925 121.089 120.300 -0.226 0.000 2.114 146 Y HA -0.232 4.342 4.550 0.040 0.000 0.284 146 Y C 2.680 178.440 175.900 -0.233 0.000 1.143 146 Y CA 2.035 60.008 58.100 -0.213 0.000 1.135 146 Y CB -0.970 37.392 38.460 -0.162 0.000 0.980 146 Y HN 0.373 nan 8.280 nan 0.000 0.499 147 C N -0.032 119.120 119.300 -0.247 0.000 2.429 147 C HA -0.190 4.298 4.460 0.047 0.000 0.277 147 C C 2.461 177.320 174.990 -0.219 0.000 1.262 147 C CA 1.559 60.432 59.018 -0.241 0.000 1.733 147 C CB -1.885 25.916 27.740 0.101 0.000 2.010 147 C HN 0.665 nan 8.230 nan 0.000 0.483 148 H N 2.128 121.008 119.070 -0.317 0.000 2.319 148 H HA -0.134 4.446 4.556 0.039 0.000 0.299 148 H C 2.699 177.378 175.328 -1.083 0.000 1.092 148 H CA 1.802 57.447 56.048 -0.671 0.000 1.302 148 H CB -0.120 29.322 29.762 -0.533 0.000 1.373 148 H HN 0.750 nan 8.280 nan 0.000 0.497 149 S N 0.670 115.658 115.700 -1.186 0.000 2.442 149 S HA -0.127 4.371 4.470 0.047 0.000 0.236 149 S C 1.600 175.718 174.600 -0.804 0.000 1.007 149 S CA 0.815 58.035 58.200 -1.633 0.000 0.965 149 S CB 0.086 62.642 63.200 -1.074 0.000 0.773 149 S HN 0.355 nan 8.310 nan 0.000 0.504 150 Q N 0.673 120.106 119.800 -0.611 0.000 2.246 150 Q HA 0.317 4.685 4.340 0.047 0.000 0.202 150 Q C 1.196 177.195 176.000 -0.002 0.000 0.883 150 Q CA 0.511 56.120 55.803 -0.323 0.000 0.952 150 Q CB 0.067 28.558 28.738 -0.411 0.000 1.078 150 Q HN 0.778 nan 8.270 nan 0.000 0.493 151 G N 1.309 110.115 108.800 0.010 0.000 2.147 151 G HA2 -0.263 3.725 3.960 0.047 0.000 0.244 151 G HA3 -0.263 3.725 3.960 0.047 0.000 0.244 151 G C 0.034 175.157 174.900 0.371 0.000 1.005 151 G CA 0.049 45.347 45.100 0.329 0.000 0.713 151 G HN 0.348 nan 8.290 nan 0.000 0.515 152 I N 0.199 120.931 120.570 0.269 0.000 2.509 152 I HA 0.566 4.764 4.170 0.047 0.000 0.293 152 I C 0.525 176.901 176.117 0.432 0.000 1.020 152 I CA -1.014 60.394 61.300 0.180 0.000 1.088 152 I CB 1.805 39.759 38.000 -0.077 0.000 1.267 152 I HN 0.007 nan 8.210 nan 0.000 0.430 153 M N 4.430 124.208 119.600 0.297 0.000 2.238 153 M HA 0.293 4.801 4.480 0.047 0.000 0.350 153 M C 1.000 177.450 176.300 0.249 0.000 1.138 153 M CA -0.567 54.924 55.300 0.318 0.000 1.040 153 M CB 1.602 34.253 32.600 0.086 0.000 1.639 153 M HN 0.615 nan 8.290 nan 0.000 0.451 154 H N 4.184 123.351 119.070 0.162 0.000 2.343 154 H HA 0.058 4.643 4.556 0.048 0.000 0.303 154 H C 0.441 175.692 175.328 -0.129 0.000 1.068 154 H CA 1.866 57.860 56.048 -0.091 0.000 1.359 154 H CB 0.512 30.049 29.762 -0.375 0.000 1.402 154 H HN 0.760 nan 8.280 nan 0.000 0.515 155 R N -0.089 120.469 120.500 0.096 0.000 3.989 155 R HA -0.182 4.186 4.340 0.047 0.000 0.377 155 R C -0.625 175.680 176.300 0.008 0.000 1.158 155 R CA 1.059 57.168 56.100 0.015 0.000 1.035 155 R CB -1.752 28.531 30.300 -0.028 0.000 1.557 155 R HN 0.332 nan 8.270 nan 0.000 0.551 156 D N 0.018 120.513 120.400 0.158 0.000 3.118 156 D HA 0.140 4.808 4.640 0.047 0.000 0.352 156 D C -0.653 175.648 176.300 0.002 0.000 1.498 156 D CA -0.183 53.856 54.000 0.066 0.000 0.759 156 D CB 0.769 41.535 40.800 -0.057 0.000 1.251 156 D HN -0.010 nan 8.370 nan 0.000 0.504 157 V N 2.618 122.460 119.914 -0.119 0.000 2.485 157 V HA 0.241 4.389 4.120 0.047 0.000 0.287 157 V C 0.486 176.298 176.094 -0.470 0.000 1.022 157 V CA 0.598 62.684 62.300 -0.357 0.000 1.067 157 V CB 0.285 31.945 31.823 -0.273 0.000 0.967 157 V HN 0.322 nan 8.190 nan 0.000 0.479 158 K N 3.899 123.943 120.400 -0.594 0.000 2.625 158 K HA 0.445 4.793 4.320 0.047 0.000 0.284 158 K C -2.982 173.315 176.600 -0.505 0.000 0.984 158 K CA -1.593 54.134 56.287 -0.934 0.000 0.865 158 K CB 1.381 33.234 32.500 -1.079 0.000 1.468 158 K HN 0.069 nan 8.250 nan 0.000 0.407 159 P HA -0.176 nan 4.420 nan 0.000 0.216 159 P C 0.415 177.327 177.300 -0.647 0.000 1.150 159 P CA 1.593 64.256 63.100 -0.728 0.000 0.843 159 P CB -0.147 30.540 31.700 -1.688 0.000 0.787 160 H N -1.747 116.971 119.070 -0.586 0.000 2.489 160 H HA -0.042 4.541 4.556 0.046 0.000 0.295 160 H C 1.035 176.257 175.328 -0.177 0.000 1.082 160 H CA 1.037 56.963 56.048 -0.203 0.000 1.295 160 H CB -1.140 28.572 29.762 -0.085 0.000 1.380 160 H HN 0.183 nan 8.280 nan 0.000 0.548 161 N N 0.204 118.835 118.700 -0.114 0.000 2.235 161 N HA 0.097 4.865 4.740 0.047 0.000 0.209 161 N C -0.746 174.643 175.510 -0.202 0.000 1.122 161 N CA 0.118 53.069 53.050 -0.163 0.000 0.845 161 N CB 1.305 39.676 38.487 -0.193 0.000 1.004 161 N HN 0.054 nan 8.380 nan 0.000 0.499 162 V N 2.160 121.968 119.914 -0.177 0.000 2.357 162 V HA 0.343 4.491 4.120 0.047 0.000 0.281 162 V C -0.290 175.741 176.094 -0.106 0.000 1.015 162 V CA -0.568 61.644 62.300 -0.147 0.000 0.827 162 V CB 1.522 33.257 31.823 -0.146 0.000 1.018 162 V HN 0.047 nan 8.190 nan 0.000 0.432 163 M N 5.859 125.401 119.600 -0.096 0.000 2.146 163 M HA 0.526 5.034 4.480 0.047 0.000 0.357 163 M C -0.525 175.724 176.300 -0.084 0.000 1.261 163 M CA -0.064 55.182 55.300 -0.090 0.000 1.106 163 M CB 1.003 33.541 32.600 -0.103 0.000 1.612 163 M HN 0.397 nan 8.290 nan 0.000 0.470 164 I N 2.647 123.161 120.570 -0.094 0.000 2.411 164 I HA 0.150 4.348 4.170 0.047 0.000 0.284 164 I C -0.145 175.950 176.117 -0.038 0.000 1.012 164 I CA -0.661 60.569 61.300 -0.117 0.000 1.119 164 I CB 1.736 39.543 38.000 -0.321 0.000 1.261 164 I HN 0.481 nan 8.210 nan 0.000 0.448 165 D N 5.606 126.024 120.400 0.029 0.000 2.422 165 D HA 0.010 4.678 4.640 0.047 0.000 0.227 165 D C 1.047 177.466 176.300 0.198 0.000 1.190 165 D CA 0.388 54.439 54.000 0.085 0.000 0.905 165 D CB 0.446 41.287 40.800 0.068 0.000 1.034 165 D HN 0.532 nan 8.370 nan 0.000 0.507 166 H N 2.701 121.819 119.070 0.080 0.000 2.524 166 H HA -0.030 4.554 4.556 0.046 0.000 0.282 166 H C 1.429 176.845 175.328 0.147 0.000 1.016 166 H CA 0.521 56.663 56.048 0.156 0.000 1.270 166 H CB 0.771 30.599 29.762 0.109 0.000 1.394 166 H HN 0.531 nan 8.280 nan 0.000 0.568 167 E N 0.726 120.980 120.200 0.089 0.000 2.051 167 E HA -0.076 4.302 4.350 0.047 0.000 0.189 167 E C 1.697 178.315 176.600 0.031 0.000 0.979 167 E CA 0.327 56.731 56.400 0.007 0.000 0.803 167 E CB 0.198 29.916 29.700 0.030 0.000 0.761 167 E HN 0.483 nan 8.360 nan 0.000 0.451 168 L N 0.543 121.815 121.223 0.082 0.000 2.591 168 L HA 0.184 4.553 4.340 0.047 0.000 0.228 168 L C 0.352 177.296 176.870 0.124 0.000 1.133 168 L CA 0.020 54.911 54.840 0.084 0.000 0.880 168 L CB -0.135 41.976 42.059 0.088 0.000 1.033 168 L HN 0.109 nan 8.230 nan 0.000 0.450 169 R N 1.319 121.929 120.500 0.184 0.000 3.322 169 R HA -0.201 4.167 4.340 0.047 0.000 0.253 169 R C -0.139 176.440 176.300 0.464 0.000 0.987 169 R CA 0.700 57.001 56.100 0.335 0.000 0.666 169 R CB -1.711 28.603 30.300 0.023 0.000 1.072 169 R HN 0.428 nan 8.270 nan 0.000 0.447 170 K N 0.056 120.675 120.400 0.366 0.000 2.328 170 K HA 0.743 5.091 4.320 0.047 0.000 0.246 170 K C -0.924 175.800 176.600 0.207 0.000 0.955 170 K CA -1.052 55.394 56.287 0.264 0.000 0.817 170 K CB 2.060 34.652 32.500 0.153 0.000 1.208 170 K HN 0.114 nan 8.250 nan 0.000 0.432 171 L N 1.546 122.853 121.223 0.140 0.000 2.431 171 L HA 0.648 5.016 4.340 0.047 0.000 0.266 171 L C -1.448 175.433 176.870 0.018 0.000 0.978 171 L CA -0.705 54.174 54.840 0.066 0.000 0.822 171 L CB 1.816 43.930 42.059 0.091 0.000 1.310 171 L HN 0.684 nan 8.230 nan 0.000 0.409 172 R N 4.230 124.724 120.500 -0.010 0.000 2.575 172 R HA 0.473 4.841 4.340 0.047 0.000 0.293 172 R C -1.471 174.823 176.300 -0.010 0.000 0.983 172 R CA -0.868 55.233 56.100 0.001 0.000 0.887 172 R CB 2.038 32.335 30.300 -0.005 0.000 1.184 172 R HN 0.521 nan 8.270 nan 0.000 0.445 173 L N 5.175 126.426 121.223 0.047 0.000 2.281 173 L HA 0.467 4.835 4.340 0.047 0.000 0.285 173 L C -0.040 176.947 176.870 0.195 0.000 1.074 173 L CA -0.135 54.717 54.840 0.020 0.000 0.817 173 L CB 0.229 42.319 42.059 0.051 0.000 1.168 173 L HN 0.669 nan 8.230 nan 0.000 0.434 174 I N 0.202 120.757 120.570 -0.025 0.000 3.237 174 I HA 0.643 4.841 4.170 0.047 0.000 0.308 174 I C -0.701 175.284 176.117 -0.221 0.000 1.093 174 I CA -0.915 60.366 61.300 -0.032 0.000 1.001 174 I CB 1.423 39.333 38.000 -0.149 0.000 1.245 174 I HN 0.447 nan 8.210 nan 0.000 0.485 175 D N 1.810 122.116 120.400 -0.156 0.000 3.082 175 D HA -0.197 4.471 4.640 0.047 0.000 0.234 175 D C -0.869 175.186 176.300 -0.409 0.000 1.159 175 D CA 0.965 54.862 54.000 -0.172 0.000 0.875 175 D CB -0.797 39.923 40.800 -0.134 0.000 0.946 175 D HN 0.698 nan 8.370 nan 0.000 0.411 176 W N 0.239 121.438 121.300 -0.168 0.000 3.434 176 W HA 0.363 5.048 4.660 0.041 0.000 0.297 176 W C 2.119 178.490 176.519 -0.248 0.000 1.295 176 W CA 0.107 57.283 57.345 -0.281 0.000 1.731 176 W CB -0.092 29.278 29.460 -0.150 0.000 1.070 176 W HN 0.406 nan 8.180 nan 0.000 0.726 177 G N 0.359 109.095 108.800 -0.107 0.000 2.432 177 G HA2 -0.210 3.778 3.960 0.047 0.000 0.219 177 G HA3 -0.210 3.778 3.960 0.047 0.000 0.219 177 G C 1.272 176.049 174.900 -0.205 0.000 1.135 177 G CA 0.654 45.673 45.100 -0.135 0.000 0.767 177 G HN 0.305 nan 8.290 nan 0.000 0.550 178 L N 0.429 121.504 121.223 -0.247 0.000 2.607 178 L HA 0.375 4.743 4.340 0.047 0.000 0.228 178 L C 1.653 178.418 176.870 -0.176 0.000 1.123 178 L CA -0.402 54.315 54.840 -0.205 0.000 0.890 178 L CB -0.024 41.926 42.059 -0.182 0.000 1.103 178 L HN 0.213 nan 8.230 nan 0.000 0.468 179 A N 0.765 123.463 122.820 -0.204 0.000 2.406 179 A HA 0.332 4.680 4.320 0.047 0.000 0.243 179 A C -0.095 177.437 177.584 -0.086 0.000 1.082 179 A CA 0.325 52.292 52.037 -0.117 0.000 0.786 179 A CB 0.635 19.658 19.000 0.038 0.000 1.029 179 A HN 0.219 nan 8.150 nan 0.000 0.495 180 E N -0.378 119.778 120.200 -0.074 0.000 2.372 180 E HA 0.548 4.926 4.350 0.047 0.000 0.279 180 E C -1.662 174.911 176.600 -0.045 0.000 0.946 180 E CA -0.612 55.779 56.400 -0.016 0.000 0.769 180 E CB 0.657 30.378 29.700 0.035 0.000 1.230 180 E HN 0.372 nan 8.360 nan 0.000 0.442 181 F N 2.529 122.566 119.950 0.144 0.000 2.495 181 F HA 0.185 4.740 4.527 0.048 0.000 0.365 181 F C 0.194 175.991 175.800 -0.005 0.000 1.090 181 F CA 0.100 58.163 58.000 0.104 0.000 1.235 181 F CB 0.382 39.492 39.000 0.182 0.000 1.119 181 F HN 0.372 nan 8.300 nan 0.000 0.562 182 Y N 4.723 124.998 120.300 -0.041 0.000 2.336 182 Y HA 0.254 4.837 4.550 0.054 0.000 0.335 182 Y C -0.436 175.293 175.900 -0.285 0.000 1.046 182 Y CA -0.474 57.528 58.100 -0.163 0.000 1.198 182 Y CB -0.017 38.182 38.460 -0.436 0.000 1.182 182 Y HN 0.427 nan 8.280 nan 0.000 0.502 183 H N 7.049 125.652 119.070 -0.779 0.000 2.658 183 H HA 0.264 4.849 4.556 0.049 0.000 0.337 183 H C -2.554 172.220 175.328 -0.923 0.000 1.009 183 H CA -2.173 53.470 56.048 -0.675 0.000 1.231 183 H CB 1.651 31.139 29.762 -0.458 0.000 1.508 183 H HN 0.536 nan 8.280 nan 0.000 0.517 184 P HA -0.018 nan 4.420 nan 0.000 0.261 184 P C 1.101 178.293 177.300 -0.180 0.000 1.183 184 P CA 1.316 64.268 63.100 -0.246 0.000 0.761 184 P CB 0.351 32.047 31.700 -0.006 0.000 0.785 185 G N 2.136 110.870 108.800 -0.109 0.000 2.199 185 G HA2 -0.290 3.698 3.960 0.047 0.000 0.254 185 G HA3 -0.290 3.698 3.960 0.047 0.000 0.254 185 G C 0.307 175.103 174.900 -0.173 0.000 0.982 185 G CA 0.123 45.172 45.100 -0.085 0.000 0.632 185 G HN 0.694 nan 8.290 nan 0.000 0.529 186 K N 1.439 121.667 120.400 -0.287 0.000 2.401 186 K HA 0.349 4.697 4.320 0.047 0.000 0.278 186 K C 0.096 176.362 176.600 -0.558 0.000 1.018 186 K CA 0.083 56.092 56.287 -0.464 0.000 0.981 186 K CB 0.189 32.305 32.500 -0.640 0.000 0.933 186 K HN 0.398 nan 8.250 nan 0.000 0.477 187 E N 3.384 123.291 120.200 -0.488 0.000 2.167 187 E HA 0.121 4.499 4.350 0.047 0.000 0.284 187 E C -1.108 175.181 176.600 -0.518 0.000 1.016 187 E CA -0.425 55.743 56.400 -0.387 0.000 0.817 187 E CB 0.750 30.327 29.700 -0.206 0.000 1.080 187 E HN 0.418 nan 8.360 nan 0.000 0.397 188 Y N 1.259 121.398 120.300 -0.269 0.000 2.534 188 Y HA 0.156 4.735 4.550 0.048 0.000 0.329 188 Y C 0.838 176.704 175.900 -0.055 0.000 1.154 188 Y CA -1.043 56.922 58.100 -0.227 0.000 1.192 188 Y CB 0.908 39.047 38.460 -0.535 0.000 1.275 188 Y HN 0.425 nan 8.280 nan 0.000 0.491 189 N N 0.834 119.660 118.700 0.210 0.000 2.454 189 N HA -0.016 4.752 4.740 0.047 0.000 0.260 189 N C 0.625 176.303 175.510 0.280 0.000 1.218 189 N CA 0.165 53.328 53.050 0.190 0.000 0.904 189 N CB 1.420 39.998 38.487 0.152 0.000 1.065 189 N HN 0.642 nan 8.380 nan 0.000 0.462 190 V N 1.894 121.931 119.914 0.205 0.000 3.541 190 V HA 0.205 4.353 4.120 0.047 0.000 0.267 190 V C 0.850 176.988 176.094 0.073 0.000 1.213 190 V CA 0.636 63.039 62.300 0.173 0.000 1.149 190 V CB -0.388 31.505 31.823 0.117 0.000 0.822 190 V HN 0.448 nan 8.190 nan 0.000 0.462 191 R N 1.737 122.282 120.500 0.076 0.000 4.138 191 R HA 0.485 4.853 4.340 0.047 0.000 0.206 191 R C -0.290 176.034 176.300 0.041 0.000 1.667 191 R CA 0.202 56.328 56.100 0.043 0.000 1.481 191 R CB 0.451 30.778 30.300 0.044 0.000 1.388 191 R HN 0.659 nan 8.270 nan 0.000 0.776 192 V N -2.698 117.226 119.914 0.016 0.000 3.156 192 V HA 0.958 5.106 4.120 0.047 0.000 0.311 192 V C 0.198 176.278 176.094 -0.023 0.000 1.208 192 V CA -0.704 61.595 62.300 -0.002 0.000 1.063 192 V CB 1.478 33.303 31.823 0.005 0.000 1.098 192 V HN 0.587 nan 8.190 nan 0.000 0.452 193 A N 0.624 123.432 122.820 -0.020 0.000 6.647 193 A HA 0.064 4.412 4.320 0.047 0.000 0.236 193 A C 0.204 177.799 177.584 0.018 0.000 2.220 193 A CA 0.600 52.642 52.037 0.008 0.000 0.695 193 A CB -2.346 16.677 19.000 0.037 0.000 0.942 193 A HN 2.241 nan 8.150 nan 0.000 0.371 194 S N -0.877 114.862 115.700 0.064 0.000 2.578 194 S HA 0.592 5.091 4.470 0.047 0.000 0.301 194 S C 1.235 175.850 174.600 0.026 0.000 1.091 194 S CA 0.051 58.271 58.200 0.033 0.000 1.032 194 S CB 1.722 64.939 63.200 0.029 0.000 1.064 194 S HN 0.929 nan 8.310 nan 0.000 0.508 195 R N 0.707 121.095 120.500 -0.187 0.000 2.133 195 R HA -0.212 4.156 4.340 0.047 0.000 0.245 195 R C 1.019 177.213 176.300 -0.176 0.000 1.137 195 R CA 2.167 58.114 56.100 -0.256 0.000 0.947 195 R CB -0.530 29.511 30.300 -0.431 0.000 0.865 195 R HN 0.762 nan 8.270 nan 0.000 0.437 196 Y N -1.099 119.223 120.300 0.037 0.000 2.569 196 Y HA -0.077 4.501 4.550 0.046 0.000 0.293 196 Y C 0.997 176.609 175.900 -0.480 0.000 1.144 196 Y CA 0.545 58.512 58.100 -0.222 0.000 1.321 196 Y CB -0.145 38.097 38.460 -0.364 0.000 0.982 196 Y HN 0.092 nan 8.280 nan 0.000 0.558 197 F N -0.714 119.400 119.950 0.273 0.000 2.688 197 F HA 0.282 4.836 4.527 0.045 0.000 0.310 197 F C 0.566 176.537 175.800 0.285 0.000 1.098 197 F CA -0.954 57.223 58.000 0.295 0.000 1.228 197 F CB 0.138 39.240 39.000 0.170 0.000 1.042 197 F HN -0.346 nan 8.300 nan 0.000 0.557 198 K N 1.244 121.791 120.400 0.245 0.000 2.322 198 K HA 0.388 4.736 4.320 0.047 0.000 0.283 198 K C 0.804 177.316 176.600 -0.146 0.000 1.042 198 K CA -0.319 55.999 56.287 0.052 0.000 0.958 198 K CB 0.795 33.273 32.500 -0.037 0.000 0.984 198 K HN 0.211 nan 8.250 nan 0.000 0.473 199 G N 3.414 112.011 108.800 -0.339 0.000 2.554 199 G HA2 0.028 4.016 3.960 0.047 0.000 0.238 199 G HA3 0.028 4.016 3.960 0.047 0.000 0.238 199 G C -1.711 172.747 174.900 -0.736 0.000 1.259 199 G CA -1.220 43.357 45.100 -0.872 0.000 0.843 199 G HN 0.401 nan 8.290 nan 0.000 0.582 200 P HA -0.192 nan 4.420 nan 0.000 0.217 200 P C 1.931 179.138 177.300 -0.154 0.000 1.151 200 P CA 1.635 64.470 63.100 -0.441 0.000 0.849 200 P CB 0.196 31.659 31.700 -0.395 0.000 0.787 201 E N 0.254 120.361 120.200 -0.154 0.000 2.097 201 E HA -0.194 4.184 4.350 0.047 0.000 0.196 201 E C 1.994 178.538 176.600 -0.094 0.000 1.000 201 E CA 1.359 57.719 56.400 -0.066 0.000 0.804 201 E CB -1.488 28.101 29.700 -0.186 0.000 0.740 201 E HN 0.288 nan 8.360 nan 0.000 0.454 202 L N 0.328 121.436 121.223 -0.191 0.000 2.056 202 L HA -0.108 4.260 4.340 0.047 0.000 0.207 202 L C 2.810 179.640 176.870 -0.067 0.000 1.078 202 L CA 0.979 55.735 54.840 -0.141 0.000 0.749 202 L CB -0.457 41.484 42.059 -0.197 0.000 0.901 202 L HN 0.078 nan 8.230 nan 0.000 0.433 203 L N -0.285 120.886 121.223 -0.086 0.000 2.478 203 L HA -0.052 4.316 4.340 0.047 0.000 0.223 203 L C 1.812 178.684 176.870 0.003 0.000 1.140 203 L CA 0.283 55.101 54.840 -0.037 0.000 0.842 203 L CB -0.136 41.884 42.059 -0.066 0.000 0.953 203 L HN 0.247 nan 8.230 nan 0.000 0.452 204 V N -5.531 114.383 119.914 0.001 0.000 3.380 204 V HA 0.236 4.384 4.120 0.047 0.000 0.307 204 V C 0.212 176.308 176.094 0.003 0.000 1.434 204 V CA -0.340 61.964 62.300 0.008 0.000 1.075 204 V CB 0.003 31.837 31.823 0.019 0.000 0.954 204 V HN 0.363 nan 8.190 nan 0.000 0.444 205 D N 0.314 120.723 120.400 0.014 0.000 2.945 205 D HA -0.200 4.468 4.640 0.047 0.000 0.225 205 D C 0.113 176.428 176.300 0.024 0.000 1.158 205 D CA 1.120 55.136 54.000 0.027 0.000 0.805 205 D CB -0.927 39.888 40.800 0.025 0.000 1.098 205 D HN 0.618 nan 8.370 nan 0.000 0.426 206 L N 1.098 122.330 121.223 0.015 0.000 2.342 206 L HA 0.056 4.424 4.340 0.047 0.000 0.285 206 L C 1.611 178.541 176.870 0.099 0.000 1.095 206 L CA 0.073 54.915 54.840 0.003 0.000 0.843 206 L CB 0.427 42.438 42.059 -0.080 0.000 1.201 206 L HN -0.040 nan 8.230 nan 0.000 0.445 207 Q N 1.506 121.347 119.800 0.069 0.000 2.354 207 Q HA -0.023 4.345 4.340 0.047 0.000 0.203 207 Q C -0.067 175.881 176.000 -0.086 0.000 0.933 207 Q CA 0.548 56.390 55.803 0.065 0.000 0.901 207 Q CB 0.311 29.047 28.738 -0.003 0.000 1.007 207 Q HN 0.784 nan 8.270 nan 0.000 0.495 208 D N 0.442 120.813 120.400 -0.048 0.000 3.057 208 D HA -0.007 4.661 4.640 0.047 0.000 0.246 208 D C -0.095 176.198 176.300 -0.010 0.000 1.238 208 D CA -0.408 53.561 54.000 -0.051 0.000 0.949 208 D CB -0.753 40.041 40.800 -0.010 0.000 1.086 208 D HN 0.149 nan 8.370 nan 0.000 0.487 209 Y N -0.129 120.194 120.300 0.039 0.000 2.356 209 Y HA 0.585 5.162 4.550 0.045 0.000 0.341 209 Y C 0.138 176.024 175.900 -0.024 0.000 1.343 209 Y CA -1.139 56.880 58.100 -0.136 0.000 1.570 209 Y CB 0.405 38.726 38.460 -0.231 0.000 1.558 209 Y HN 0.095 nan 8.280 nan 0.000 0.557 210 D N -3.067 117.419 120.400 0.144 0.000 2.921 210 D HA 0.184 4.852 4.640 0.047 0.000 0.329 210 D C 0.138 176.294 176.300 -0.241 0.000 1.293 210 D CA -0.754 53.108 54.000 -0.229 0.000 0.964 210 D CB 0.047 40.538 40.800 -0.516 0.000 1.435 210 D HN 0.360 nan 8.370 nan 0.000 0.548 211 Y N 0.332 120.440 120.300 -0.320 0.000 2.228 211 Y HA -0.173 4.409 4.550 0.054 0.000 0.285 211 Y C 2.711 178.426 175.900 -0.308 0.000 1.178 211 Y CA 1.636 59.423 58.100 -0.521 0.000 1.202 211 Y CB -1.220 36.656 38.460 -0.973 0.000 0.974 211 Y HN 0.448 nan 8.280 nan 0.000 0.527 212 S N 0.196 115.901 115.700 0.009 0.000 2.441 212 S HA -0.273 4.225 4.470 0.047 0.000 0.242 212 S C 1.973 176.641 174.600 0.114 0.000 1.018 212 S CA 1.308 59.565 58.200 0.096 0.000 0.988 212 S CB -1.024 62.272 63.200 0.160 0.000 0.778 212 S HN 0.443 nan 8.310 nan 0.000 0.498 213 L N 2.536 123.787 121.223 0.046 0.000 2.043 213 L HA -0.145 4.223 4.340 0.047 0.000 0.212 213 L C 1.665 178.602 176.870 0.112 0.000 1.075 213 L CA 2.223 57.065 54.840 0.003 0.000 0.752 213 L CB -0.980 40.965 42.059 -0.190 0.000 0.891 213 L HN 0.111 nan 8.230 nan 0.000 0.432 214 D N -0.976 119.510 120.400 0.143 0.000 2.218 214 D HA -0.148 4.520 4.640 0.047 0.000 0.204 214 D C 2.151 178.546 176.300 0.158 0.000 0.976 214 D CA 1.096 55.200 54.000 0.175 0.000 0.853 214 D CB -0.059 40.922 40.800 0.301 0.000 0.939 214 D HN 0.358 nan 8.370 nan 0.000 0.481 215 M N -0.857 118.849 119.600 0.176 0.000 2.254 215 M HA -0.084 4.424 4.480 0.047 0.000 0.265 215 M C 2.097 178.452 176.300 0.092 0.000 1.066 215 M CA 0.576 55.945 55.300 0.115 0.000 1.123 215 M CB -1.029 31.639 32.600 0.113 0.000 1.388 215 M HN 0.288 nan 8.290 nan 0.000 0.425 216 W N 1.694 123.001 121.300 0.012 0.000 2.354 216 W HA -0.159 4.528 4.660 0.045 0.000 0.315 216 W C 2.003 178.569 176.519 0.078 0.000 1.206 216 W CA 1.893 59.251 57.345 0.022 0.000 1.290 216 W CB -0.466 28.999 29.460 0.009 0.000 1.152 216 W HN 0.221 nan 8.180 nan 0.000 0.489 217 S N 1.567 117.460 115.700 0.321 0.000 2.370 217 S HA -0.267 4.231 4.470 0.047 0.000 0.226 217 S C 1.754 176.439 174.600 0.143 0.000 1.033 217 S CA 1.713 60.097 58.200 0.307 0.000 1.011 217 S CB -1.007 62.339 63.200 0.243 0.000 0.852 217 S HN 0.301 nan 8.310 nan 0.000 0.457 218 L N 2.202 123.441 121.223 0.027 0.000 2.046 218 L HA 0.028 4.396 4.340 0.047 0.000 0.208 218 L C 2.308 179.127 176.870 -0.085 0.000 1.077 218 L CA 1.975 56.794 54.840 -0.036 0.000 0.747 218 L CB -1.268 40.758 42.059 -0.055 0.000 0.896 218 L HN 0.303 nan 8.230 nan 0.000 0.432 219 G N -1.280 107.391 108.800 -0.215 0.000 2.442 219 G HA2 -0.277 3.711 3.960 0.047 0.000 0.219 219 G HA3 -0.277 3.711 3.960 0.047 0.000 0.219 219 G C 1.557 176.250 174.900 -0.345 0.000 1.141 219 G CA 1.041 45.920 45.100 -0.368 0.000 0.763 219 G HN 0.547 nan 8.290 nan 0.000 0.554 220 C N -0.040 119.103 119.300 -0.262 0.000 2.453 220 C HA 0.065 4.553 4.460 0.047 0.000 0.277 220 C C 2.768 177.777 174.990 0.032 0.000 1.262 220 C CA 1.108 60.047 59.018 -0.132 0.000 1.718 220 C CB -0.852 26.933 27.740 0.075 0.000 2.031 220 C HN 0.567 nan 8.230 nan 0.000 0.480 221 M N -0.171 119.566 119.600 0.228 0.000 2.080 221 M HA -0.197 4.311 4.480 0.047 0.000 0.260 221 M C 2.033 178.366 176.300 0.055 0.000 1.068 221 M CA 2.120 57.547 55.300 0.211 0.000 1.109 221 M CB -0.410 32.254 32.600 0.106 0.000 1.342 221 M HN 0.399 nan 8.290 nan 0.000 0.405 222 F N 0.782 120.615 119.950 -0.194 0.000 2.102 222 F HA -0.109 4.456 4.527 0.064 0.000 0.298 222 F C 2.283 177.828 175.800 -0.424 0.000 1.105 222 F CA 1.586 59.413 58.000 -0.289 0.000 1.239 222 F CB -0.970 37.834 39.000 -0.327 0.000 0.991 222 F HN 0.204 nan 8.300 nan 0.000 0.474 223 A N 0.341 122.781 122.820 -0.632 0.000 1.908 223 A HA -0.099 4.249 4.320 0.047 0.000 0.218 223 A C 2.552 179.805 177.584 -0.550 0.000 1.181 223 A CA 1.797 53.280 52.037 -0.924 0.000 0.627 223 A CB -1.855 16.251 19.000 -1.490 0.000 0.818 223 A HN 0.526 nan 8.150 nan 0.000 0.445 224 G N -0.586 108.048 108.800 -0.278 0.000 2.469 224 G HA2 -0.299 3.689 3.960 0.047 0.000 0.219 224 G HA3 -0.299 3.689 3.960 0.047 0.000 0.219 224 G C 1.643 176.513 174.900 -0.048 0.000 1.150 224 G CA 1.459 46.548 45.100 -0.018 0.000 0.763 224 G HN 0.507 nan 8.290 nan 0.000 0.561 225 M N 0.315 119.808 119.600 -0.179 0.000 2.081 225 M HA 0.095 4.603 4.480 0.047 0.000 0.261 225 M C 2.688 178.787 176.300 -0.336 0.000 1.075 225 M CA 1.472 56.645 55.300 -0.210 0.000 1.133 225 M CB -0.445 31.993 32.600 -0.269 0.000 1.330 225 M HN 0.420 nan 8.290 nan 0.000 0.414 226 I N -2.191 117.978 120.570 -0.669 0.000 2.361 226 I HA -0.201 3.997 4.170 0.047 0.000 0.251 226 I C 1.462 177.201 176.117 -0.630 0.000 1.133 226 I CA 1.651 62.473 61.300 -0.796 0.000 1.413 226 I CB -0.493 36.739 38.000 -1.282 0.000 1.073 226 I HN 0.072 nan 8.210 nan 0.000 0.424 227 F N 1.121 120.907 119.950 -0.273 0.000 2.776 227 F HA 0.353 4.909 4.527 0.048 0.000 0.300 227 F C 0.910 176.699 175.800 -0.018 0.000 1.116 227 F CA -0.389 57.550 58.000 -0.101 0.000 1.375 227 F CB -0.321 38.654 39.000 -0.041 0.000 1.109 227 F HN -0.033 nan 8.300 nan 0.000 0.585 228 R N 0.922 121.481 120.500 0.097 0.000 3.267 228 R HA -0.229 4.139 4.340 0.047 0.000 0.254 228 R C -0.205 176.165 176.300 0.117 0.000 0.993 228 R CA 0.475 56.634 56.100 0.098 0.000 0.670 228 R CB -1.519 28.838 30.300 0.096 0.000 1.125 228 R HN 0.274 nan 8.270 nan 0.000 0.434 229 K N 1.299 121.780 120.400 0.135 0.000 2.690 229 K HA 0.209 4.557 4.320 0.047 0.000 0.243 229 K C -1.349 175.294 176.600 0.070 0.000 0.982 229 K CA -0.652 55.694 56.287 0.098 0.000 0.955 229 K CB 1.141 33.726 32.500 0.143 0.000 1.185 229 K HN 0.060 nan 8.250 nan 0.000 0.467 230 E N 5.504 125.710 120.200 0.009 0.000 2.141 230 E HA 0.352 4.730 4.350 0.047 0.000 0.259 230 E C -2.352 174.167 176.600 -0.134 0.000 0.883 230 E CA -2.071 54.347 56.400 0.029 0.000 0.744 230 E CB 0.982 30.740 29.700 0.096 0.000 1.150 230 E HN 0.376 nan 8.360 nan 0.000 0.420 231 P HA 0.158 nan 4.420 nan 0.000 0.276 231 P C 0.241 177.469 177.300 -0.121 0.000 1.252 231 P CA -0.511 62.516 63.100 -0.122 0.000 0.802 231 P CB 0.669 32.176 31.700 -0.322 0.000 1.035 232 F N 0.606 120.401 119.950 -0.258 0.000 2.113 232 F HA 0.056 4.614 4.527 0.051 0.000 0.297 232 F C 0.637 176.180 175.800 -0.429 0.000 1.103 232 F CA 1.008 58.760 58.000 -0.413 0.000 1.248 232 F CB -0.191 38.440 39.000 -0.614 0.000 0.999 232 F HN 0.038 nan 8.300 nan 0.000 0.475 233 F N 0.416 120.326 119.950 -0.066 0.000 2.313 233 F HA 0.195 4.748 4.527 0.044 0.000 0.369 233 F C -0.714 175.095 175.800 0.014 0.000 1.109 233 F CA -0.959 56.997 58.000 -0.073 0.000 1.132 233 F CB -0.099 38.951 39.000 0.083 0.000 1.291 233 F HN -0.142 nan 8.300 nan 0.000 0.496 234 Y N 3.205 123.469 120.300 -0.059 0.000 2.821 234 Y HA 0.570 5.147 4.550 0.046 0.000 0.331 234 Y C 0.431 176.295 175.900 -0.061 0.000 1.251 234 Y CA -1.326 56.675 58.100 -0.166 0.000 1.494 234 Y CB 0.141 38.451 38.460 -0.250 0.000 1.493 234 Y HN 0.553 nan 8.280 nan 0.000 0.496 235 G N 2.217 111.002 108.800 -0.024 0.000 2.425 235 G HA2 0.155 4.143 3.960 0.047 0.000 0.302 235 G HA3 0.155 4.143 3.960 0.047 0.000 0.302 235 G C 0.234 175.043 174.900 -0.151 0.000 1.159 235 G CA -0.324 44.692 45.100 -0.139 0.000 0.865 235 G HN 0.667 nan 8.290 nan 0.000 0.515 236 H N 0.101 119.100 119.070 -0.117 0.000 2.431 236 H HA 0.091 4.675 4.556 0.047 0.000 0.295 236 H C 0.499 175.793 175.328 -0.057 0.000 1.038 236 H CA 1.219 57.201 56.048 -0.111 0.000 1.360 236 H CB 0.618 30.318 29.762 -0.102 0.000 1.433 236 H HN 0.711 nan 8.280 nan 0.000 0.536 237 D N -1.630 118.810 120.400 0.067 0.000 2.744 237 D HA 0.058 4.726 4.640 0.047 0.000 0.304 237 D C 0.627 176.920 176.300 -0.012 0.000 1.179 237 D CA -0.702 53.298 54.000 0.001 0.000 1.024 237 D CB 0.205 40.990 40.800 -0.025 0.000 1.453 237 D HN -0.298 nan 8.370 nan 0.000 0.529 238 N N -0.992 117.677 118.700 -0.051 0.000 2.309 238 N HA -0.097 4.671 4.740 0.047 0.000 0.182 238 N C 1.231 176.788 175.510 0.077 0.000 1.018 238 N CA 0.941 53.978 53.050 -0.022 0.000 0.876 238 N CB -0.395 38.062 38.487 -0.051 0.000 0.972 238 N HN 0.403 nan 8.380 nan 0.000 0.434 239 H N 0.128 119.190 119.070 -0.014 0.000 2.333 239 H HA -0.023 4.561 4.556 0.046 0.000 0.302 239 H C 1.471 176.788 175.328 -0.018 0.000 1.075 239 H CA 0.985 57.026 56.048 -0.013 0.000 1.348 239 H CB -0.524 29.236 29.762 -0.003 0.000 1.393 239 H HN 0.231 nan 8.280 nan 0.000 0.509 240 D N 0.088 120.558 120.400 0.116 0.000 2.178 240 D HA -0.138 4.530 4.640 0.047 0.000 0.201 240 D C 2.231 178.531 176.300 -0.001 0.000 0.980 240 D CA 0.796 54.817 54.000 0.034 0.000 0.842 240 D CB 0.144 40.944 40.800 0.001 0.000 0.948 240 D HN 0.117 nan 8.370 nan 0.000 0.472 241 Q N -0.067 119.741 119.800 0.014 0.000 2.077 241 Q HA -0.136 4.232 4.340 0.047 0.000 0.206 241 Q C 2.043 178.025 176.000 -0.031 0.000 0.989 241 Q CA 1.226 57.035 55.803 0.010 0.000 0.853 241 Q CB -0.749 27.997 28.738 0.013 0.000 0.907 241 Q HN 0.394 nan 8.270 nan 0.000 0.418 242 L N -0.650 120.561 121.223 -0.020 0.000 2.083 242 L HA -0.107 4.261 4.340 0.047 0.000 0.209 242 L C 2.114 178.961 176.870 -0.038 0.000 1.083 242 L CA 1.368 56.185 54.840 -0.038 0.000 0.752 242 L CB -0.659 41.392 42.059 -0.013 0.000 0.899 242 L HN 0.151 nan 8.230 nan 0.000 0.433 243 V N -0.155 119.741 119.914 -0.030 0.000 2.252 243 V HA -0.327 3.821 4.120 0.047 0.000 0.249 243 V C 2.723 178.756 176.094 -0.102 0.000 1.056 243 V CA 1.919 64.185 62.300 -0.055 0.000 1.022 243 V CB -0.818 30.987 31.823 -0.030 0.000 0.641 243 V HN 0.415 nan 8.190 nan 0.000 0.445 244 K N -0.262 120.097 120.400 -0.068 0.000 2.063 244 K HA -0.096 4.252 4.320 0.047 0.000 0.208 244 K C 2.019 178.598 176.600 -0.034 0.000 1.048 244 K CA 1.618 57.891 56.287 -0.024 0.000 0.928 244 K CB -0.586 31.946 32.500 0.054 0.000 0.713 244 K HN 0.457 nan 8.250 nan 0.000 0.442 245 I N 0.841 121.286 120.570 -0.208 0.000 2.202 245 I HA -0.249 3.949 4.170 0.047 0.000 0.242 245 I C 2.427 178.490 176.117 -0.089 0.000 1.091 245 I CA 1.157 62.205 61.300 -0.420 0.000 1.368 245 I CB -0.390 37.354 38.000 -0.428 0.000 1.058 245 I HN 0.045 nan 8.210 nan 0.000 0.410 246 A N 0.541 123.355 122.820 -0.009 0.000 1.978 246 A HA -0.209 4.139 4.320 0.047 0.000 0.220 246 A C 2.192 179.758 177.584 -0.029 0.000 1.170 246 A CA 1.508 53.598 52.037 0.088 0.000 0.636 246 A CB -0.444 18.591 19.000 0.060 0.000 0.810 246 A HN 0.341 nan 8.150 nan 0.000 0.448 247 K N -0.663 119.615 120.400 -0.203 0.000 2.525 247 K HA 0.113 4.461 4.320 0.047 0.000 0.192 247 K C 1.163 177.748 176.600 -0.026 0.000 1.029 247 K CA 0.702 56.830 56.287 -0.264 0.000 1.029 247 K CB 0.120 32.416 32.500 -0.339 0.000 0.814 247 K HN 0.399 nan 8.250 nan 0.000 0.503 248 V N 0.234 120.182 119.914 0.057 0.000 2.840 248 V HA -0.037 4.111 4.120 0.047 0.000 0.234 248 V C 1.749 177.835 176.094 -0.014 0.000 1.159 248 V CA 0.465 62.825 62.300 0.100 0.000 1.194 248 V CB -0.039 31.975 31.823 0.319 0.000 0.971 248 V HN 0.166 nan 8.190 nan 0.000 0.494 249 L N 0.758 121.990 121.223 0.014 0.000 2.395 249 L HA 0.325 4.693 4.340 0.047 0.000 0.218 249 L C 1.149 178.101 176.870 0.136 0.000 1.130 249 L CA 0.976 55.810 54.840 -0.011 0.000 0.826 249 L CB -0.879 41.051 42.059 -0.214 0.000 0.941 249 L HN 0.606 nan 8.230 nan 0.000 0.451 250 G N 0.081 108.982 108.800 0.169 0.000 2.716 250 G HA2 -0.256 3.732 3.960 0.047 0.000 0.686 250 G HA3 -0.256 3.732 3.960 0.047 0.000 0.686 250 G C 0.569 175.616 174.900 0.245 0.000 1.337 250 G CA -0.105 45.110 45.100 0.192 0.000 0.829 250 G HN 0.219 nan 8.290 nan 0.000 0.599 251 T N -2.075 112.582 114.554 0.171 0.000 3.043 251 T HA 0.074 4.452 4.350 0.047 0.000 0.263 251 T C 1.553 176.274 174.700 0.034 0.000 1.094 251 T CA 1.714 63.871 62.100 0.094 0.000 1.127 251 T CB 0.033 68.956 68.868 0.092 0.000 0.905 251 T HN 0.476 nan 8.240 nan 0.000 0.490 252 D N 2.185 122.622 120.400 0.062 0.000 2.104 252 D HA -0.033 4.635 4.640 0.047 0.000 0.194 252 D C 2.419 178.747 176.300 0.046 0.000 0.994 252 D CA 1.585 55.611 54.000 0.044 0.000 0.830 252 D CB -0.915 39.917 40.800 0.054 0.000 0.959 252 D HN 0.562 nan 8.370 nan 0.000 0.452 253 G N 0.724 109.589 108.800 0.109 0.000 2.432 253 G HA2 -0.202 3.786 3.960 0.047 0.000 0.219 253 G HA3 -0.202 3.786 3.960 0.047 0.000 0.219 253 G C 1.600 176.448 174.900 -0.086 0.000 1.135 253 G CA 0.478 45.675 45.100 0.161 0.000 0.767 253 G HN 0.223 nan 8.290 nan 0.000 0.550 254 L N 1.039 122.008 121.223 -0.423 0.000 2.027 254 L HA 0.090 4.458 4.340 0.047 0.000 0.206 254 L C 2.267 179.010 176.870 -0.212 0.000 1.074 254 L CA 1.975 56.375 54.840 -0.733 0.000 0.745 254 L CB -0.961 40.709 42.059 -0.649 0.000 0.898 254 L HN 0.252 nan 8.230 nan 0.000 0.433 255 N N -0.984 117.650 118.700 -0.110 0.000 2.120 255 N HA -0.207 4.561 4.740 0.047 0.000 0.188 255 N C 1.967 177.469 175.510 -0.014 0.000 1.024 255 N CA 1.632 54.653 53.050 -0.049 0.000 0.852 255 N CB -0.354 38.114 38.487 -0.031 0.000 1.003 255 N HN 0.415 nan 8.380 nan 0.000 0.424 256 V N 0.251 120.175 119.914 0.016 0.000 2.343 256 V HA -0.268 3.880 4.120 0.047 0.000 0.247 256 V C 1.906 178.055 176.094 0.091 0.000 1.051 256 V CA 1.517 63.844 62.300 0.046 0.000 1.036 256 V CB -0.759 31.101 31.823 0.062 0.000 0.654 256 V HN 0.352 nan 8.190 nan 0.000 0.451 257 Y N 0.954 121.250 120.300 -0.007 0.000 2.081 257 Y HA -0.223 4.356 4.550 0.048 0.000 0.280 257 Y C 2.193 178.165 175.900 0.120 0.000 1.163 257 Y CA 2.364 60.514 58.100 0.083 0.000 1.135 257 Y CB -0.686 37.793 38.460 0.032 0.000 0.970 257 Y HN 0.302 nan 8.280 nan 0.000 0.498 258 L N 0.239 121.402 121.223 -0.100 0.000 2.013 258 L HA -0.323 4.045 4.340 0.047 0.000 0.212 258 L C 2.237 179.039 176.870 -0.113 0.000 1.073 258 L CA 1.812 56.548 54.840 -0.173 0.000 0.753 258 L CB -0.746 41.252 42.059 -0.103 0.000 0.890 258 L HN 0.333 nan 8.230 nan 0.000 0.432 259 N N -0.003 118.651 118.700 -0.076 0.000 2.270 259 N HA -0.174 4.594 4.740 0.047 0.000 0.181 259 N C 1.751 177.193 175.510 -0.115 0.000 1.016 259 N CA 0.920 53.925 53.050 -0.074 0.000 0.870 259 N CB -0.145 38.311 38.487 -0.052 0.000 0.979 259 N HN 0.345 nan 8.380 nan 0.000 0.431 260 K N 0.430 120.735 120.400 -0.159 0.000 2.044 260 K HA -0.152 4.196 4.320 0.047 0.000 0.210 260 K C 0.854 177.154 176.600 -0.500 0.000 1.049 260 K CA 1.424 57.508 56.287 -0.338 0.000 0.927 260 K CB -0.084 32.171 32.500 -0.409 0.000 0.713 260 K HN 0.177 nan 8.250 nan 0.000 0.443 261 Y N -0.020 120.202 120.300 -0.129 0.000 2.468 261 Y HA 0.255 4.832 4.550 0.045 0.000 0.268 261 Y C -0.124 175.716 175.900 -0.099 0.000 1.177 261 Y CA -0.095 57.937 58.100 -0.113 0.000 1.265 261 Y CB 0.434 38.794 38.460 -0.167 0.000 1.103 261 Y HN 0.011 nan 8.280 nan 0.000 0.522 262 R N 0.533 121.016 120.500 -0.029 0.000 3.267 262 R HA -0.174 4.194 4.340 0.047 0.000 0.254 262 R C -1.215 175.073 176.300 -0.020 0.000 0.993 262 R CA 0.373 56.457 56.100 -0.028 0.000 0.670 262 R CB -2.256 28.032 30.300 -0.020 0.000 1.125 262 R HN 0.299 nan 8.270 nan 0.000 0.434 263 I N 0.153 120.698 120.570 -0.041 0.000 2.441 263 I HA 0.266 4.464 4.170 0.047 0.000 0.295 263 I C 0.361 176.446 176.117 -0.053 0.000 0.994 263 I CA -0.566 60.704 61.300 -0.050 0.000 1.144 263 I CB 1.909 39.853 38.000 -0.093 0.000 1.314 263 I HN 0.102 nan 8.210 nan 0.000 0.445 264 E N 4.749 124.925 120.200 -0.040 0.000 2.187 264 E HA 0.410 4.788 4.350 0.047 0.000 0.268 264 E C -1.220 175.358 176.600 -0.038 0.000 0.896 264 E CA -1.013 55.363 56.400 -0.039 0.000 0.766 264 E CB 2.118 31.800 29.700 -0.029 0.000 1.142 264 E HN 0.252 nan 8.360 nan 0.000 0.408 265 L N 3.106 124.302 121.223 -0.045 0.000 2.439 265 L HA 0.062 4.430 4.340 0.047 0.000 0.269 265 L C 0.022 176.863 176.870 -0.049 0.000 1.179 265 L CA 0.249 55.057 54.840 -0.052 0.000 0.828 265 L CB 0.208 42.226 42.059 -0.067 0.000 1.106 265 L HN 0.476 nan 8.230 nan 0.000 0.467 266 D N 5.016 125.386 120.400 -0.050 0.000 2.488 266 D HA -0.004 4.664 4.640 0.047 0.000 0.238 266 D C -1.390 174.874 176.300 -0.060 0.000 1.138 266 D CA -0.993 52.983 54.000 -0.039 0.000 0.873 266 D CB 0.528 41.318 40.800 -0.017 0.000 1.183 266 D HN 0.341 nan 8.370 nan 0.000 0.458 267 P HA -0.229 nan 4.420 nan 0.000 0.216 267 P C 1.344 178.613 177.300 -0.051 0.000 1.154 267 P CA 1.406 64.483 63.100 -0.038 0.000 0.865 267 P CB 0.251 31.939 31.700 -0.020 0.000 0.789 268 Q N -1.055 118.714 119.800 -0.051 0.000 2.124 268 Q HA -0.179 4.189 4.340 0.047 0.000 0.202 268 Q C 1.972 177.881 176.000 -0.152 0.000 0.977 268 Q CA 1.124 56.893 55.803 -0.056 0.000 0.850 268 Q CB -0.584 28.157 28.738 0.006 0.000 0.901 268 Q HN 0.099 nan 8.270 nan 0.000 0.429 269 L N 1.214 122.267 121.223 -0.283 0.000 2.027 269 L HA -0.137 4.231 4.340 0.047 0.000 0.206 269 L C 2.188 178.942 176.870 -0.192 0.000 1.074 269 L CA 2.076 56.663 54.840 -0.423 0.000 0.745 269 L CB -0.742 41.011 42.059 -0.509 0.000 0.898 269 L HN 0.295 nan 8.230 nan 0.000 0.433 270 E N -0.552 119.572 120.200 -0.126 0.000 2.070 270 E HA -0.299 4.079 4.350 0.047 0.000 0.197 270 E C 2.039 178.609 176.600 -0.051 0.000 1.004 270 E CA 1.455 57.812 56.400 -0.072 0.000 0.805 270 E CB -0.150 29.516 29.700 -0.056 0.000 0.744 270 E HN 0.614 nan 8.360 nan 0.000 0.451 271 A N 0.909 123.698 122.820 -0.051 0.000 1.877 271 A HA -0.175 4.174 4.320 0.047 0.000 0.216 271 A C 2.232 179.807 177.584 -0.015 0.000 1.186 271 A CA 1.315 53.335 52.037 -0.029 0.000 0.620 271 A CB -0.740 18.246 19.000 -0.024 0.000 0.822 271 A HN 0.311 nan 8.150 nan 0.000 0.443 272 L N -0.551 120.656 121.223 -0.028 0.000 2.042 272 L HA -0.178 4.190 4.340 0.047 0.000 0.210 272 L C 2.537 179.429 176.870 0.036 0.000 1.076 272 L CA 1.133 55.973 54.840 0.001 0.000 0.749 272 L CB -0.433 41.616 42.059 -0.016 0.000 0.893 272 L HN 0.259 nan 8.230 nan 0.000 0.432 273 V N -0.501 119.425 119.914 0.020 0.000 2.343 273 V HA -0.096 4.052 4.120 0.047 0.000 0.247 273 V C 1.645 177.848 176.094 0.182 0.000 1.051 273 V CA 1.289 63.636 62.300 0.077 0.000 1.036 273 V CB -1.294 30.548 31.823 0.030 0.000 0.654 273 V HN 0.714 nan 8.190 nan 0.000 0.451 274 G N 0.121 108.966 108.800 0.074 0.000 2.552 274 G HA2 -0.342 3.646 3.960 0.047 0.000 0.265 274 G HA3 -0.342 3.646 3.960 0.047 0.000 0.265 274 G C 0.012 174.879 174.900 -0.055 0.000 1.234 274 G CA 0.571 45.667 45.100 -0.006 0.000 0.944 274 G HN 0.682 nan 8.290 nan 0.000 0.568 275 R N 0.185 120.523 120.500 -0.270 0.000 2.561 275 R HA 0.645 5.013 4.340 0.047 0.000 0.297 275 R C -1.057 174.921 176.300 -0.537 0.000 0.969 275 R CA -0.745 55.213 56.100 -0.236 0.000 0.879 275 R CB 1.037 31.249 30.300 -0.147 0.000 1.178 275 R HN 0.787 nan 8.270 nan 0.000 0.445 276 H N 1.050 120.126 119.070 0.011 0.000 2.974 276 H HA 0.241 4.825 4.556 0.047 0.000 0.366 276 H C -0.821 174.517 175.328 0.018 0.000 1.155 276 H CA -0.735 55.322 56.048 0.014 0.000 1.186 276 H CB 2.398 32.176 29.762 0.026 0.000 1.799 276 H HN 0.510 nan 8.280 nan 0.000 0.541 277 S N 1.057 116.827 115.700 0.116 0.000 2.617 277 S HA 0.196 4.694 4.470 0.047 0.000 0.269 277 S C 0.583 175.221 174.600 0.063 0.000 1.292 277 S CA -0.663 57.578 58.200 0.067 0.000 1.010 277 S CB 1.151 64.368 63.200 0.027 0.000 0.944 277 S HN 0.444 nan 8.310 nan 0.000 0.536 278 R N 1.621 122.141 120.500 0.033 0.000 2.489 278 R HA 0.091 4.459 4.340 0.047 0.000 0.287 278 R C -0.190 176.071 176.300 -0.065 0.000 1.053 278 R CA 0.102 56.194 56.100 -0.013 0.000 1.036 278 R CB 0.282 30.571 30.300 -0.019 0.000 0.966 278 R HN 0.440 nan 8.270 nan 0.000 0.432 279 K N 6.684 127.019 120.400 -0.110 0.000 2.264 279 K HA 0.289 4.638 4.320 0.047 0.000 0.277 279 K C -2.269 174.188 176.600 -0.238 0.000 1.067 279 K CA -2.067 54.128 56.287 -0.153 0.000 0.900 279 K CB 1.114 33.532 32.500 -0.136 0.000 1.124 279 K HN 0.382 nan 8.250 nan 0.000 0.469 280 P HA -0.087 nan 4.420 nan 0.000 0.266 280 P C -0.272 176.972 177.300 -0.092 0.000 1.193 280 P CA 0.044 63.046 63.100 -0.164 0.000 0.770 280 P CB 0.348 32.018 31.700 -0.050 0.000 0.836 281 W N 1.364 122.776 121.300 0.186 0.000 2.392 281 W HA -0.099 4.593 4.660 0.053 0.000 0.279 281 W C 1.922 178.587 176.519 0.242 0.000 1.225 281 W CA 0.184 57.693 57.345 0.274 0.000 1.233 281 W CB -0.784 28.816 29.460 0.234 0.000 1.122 281 W HN 0.330 nan 8.180 nan 0.000 0.561 282 L N 0.208 121.627 121.223 0.327 0.000 2.201 282 L HA -0.166 4.202 4.340 0.047 0.000 0.212 282 L C 2.167 179.090 176.870 0.087 0.000 1.105 282 L CA 0.869 55.845 54.840 0.226 0.000 0.775 282 L CB -0.562 41.588 42.059 0.152 0.000 0.913 282 L HN -0.194 nan 8.230 nan 0.000 0.440 283 K N -0.188 120.175 120.400 -0.063 0.000 2.362 283 K HA -0.146 4.202 4.320 0.047 0.000 0.202 283 K C 1.349 177.678 176.600 -0.452 0.000 1.045 283 K CA 1.379 57.490 56.287 -0.292 0.000 0.936 283 K CB -0.329 31.892 32.500 -0.464 0.000 0.747 283 K HN 0.205 nan 8.250 nan 0.000 0.467 284 F N -0.670 119.172 119.950 -0.179 0.000 2.749 284 F HA 0.245 4.800 4.527 0.048 0.000 0.300 284 F C 0.969 176.719 175.800 -0.083 0.000 1.103 284 F CA -0.361 57.451 58.000 -0.313 0.000 1.342 284 F CB -0.130 38.319 39.000 -0.918 0.000 1.098 284 F HN -0.067 nan 8.300 nan 0.000 0.586 285 M N 2.136 121.848 119.600 0.187 0.000 2.238 285 M HA 0.200 4.708 4.480 0.047 0.000 0.347 285 M C -0.468 175.911 176.300 0.133 0.000 1.173 285 M CA 0.096 55.539 55.300 0.239 0.000 1.147 285 M CB 0.423 33.152 32.600 0.216 0.000 1.547 285 M HN 0.293 nan 8.290 nan 0.000 0.455 286 N N 3.182 121.966 118.700 0.141 0.000 3.243 286 N HA 0.520 5.288 4.740 0.047 0.000 0.280 286 N C -0.375 175.195 175.510 0.100 0.000 1.545 286 N CA -0.271 52.836 53.050 0.095 0.000 0.854 286 N CB 0.524 39.060 38.487 0.082 0.000 1.612 286 N HN 0.500 nan 8.380 nan 0.000 0.577 287 A N -0.513 122.353 122.820 0.076 0.000 1.930 287 A HA -0.140 4.208 4.320 0.047 0.000 0.217 287 A C 1.580 179.217 177.584 0.089 0.000 1.175 287 A CA 2.151 54.230 52.037 0.071 0.000 0.627 287 A CB -1.200 17.826 19.000 0.044 0.000 0.815 287 A HN 0.800 nan 8.150 nan 0.000 0.443 288 D N 0.650 121.105 120.400 0.093 0.000 2.117 288 D HA -0.179 4.489 4.640 0.047 0.000 0.197 288 D C 1.484 177.904 176.300 0.201 0.000 0.987 288 D CA 1.727 55.792 54.000 0.110 0.000 0.829 288 D CB -0.199 40.658 40.800 0.095 0.000 0.961 288 D HN 0.625 nan 8.370 nan 0.000 0.460 289 N N -0.294 118.518 118.700 0.186 0.000 2.299 289 N HA -0.060 4.708 4.740 0.047 0.000 0.187 289 N C 1.487 177.070 175.510 0.120 0.000 1.099 289 N CA 0.312 53.454 53.050 0.153 0.000 0.867 289 N CB -0.606 37.961 38.487 0.133 0.000 0.974 289 N HN 0.264 nan 8.380 nan 0.000 0.477 290 Q N 0.960 120.880 119.800 0.199 0.000 2.112 290 Q HA -0.277 4.091 4.340 0.047 0.000 0.206 290 Q C 1.478 177.552 176.000 0.125 0.000 0.987 290 Q CA 2.000 57.889 55.803 0.143 0.000 0.858 290 Q CB -0.433 28.384 28.738 0.131 0.000 0.905 290 Q HN 0.886 nan 8.270 nan 0.000 0.420 291 H N -1.616 117.464 119.070 0.017 0.000 2.543 291 H HA -0.017 4.568 4.556 0.049 0.000 0.286 291 H C 1.408 176.736 175.328 0.001 0.000 1.037 291 H CA 0.935 56.991 56.048 0.013 0.000 1.250 291 H CB -0.050 29.722 29.762 0.016 0.000 1.373 291 H HN 0.278 nan 8.280 nan 0.000 0.580 292 L N 0.268 121.213 121.223 -0.464 0.000 2.513 292 L HA 0.154 4.522 4.340 0.047 0.000 0.222 292 L C 0.590 177.302 176.870 -0.263 0.000 1.096 292 L CA -0.101 54.495 54.840 -0.406 0.000 0.857 292 L CB 0.828 42.575 42.059 -0.521 0.000 1.026 292 L HN 0.177 nan 8.230 nan 0.000 0.469 293 V N 0.445 120.252 119.914 -0.179 0.000 2.993 293 V HA 0.085 4.233 4.120 0.047 0.000 0.377 293 V C 0.916 176.970 176.094 -0.066 0.000 1.318 293 V CA -0.306 61.885 62.300 -0.182 0.000 1.312 293 V CB -0.408 31.359 31.823 -0.094 0.000 1.342 293 V HN 0.373 nan 8.190 nan 0.000 0.544 294 S N 0.941 116.619 115.700 -0.035 0.000 2.560 294 S HA 0.075 4.573 4.470 0.047 0.000 0.276 294 S C -1.328 173.287 174.600 0.026 0.000 1.350 294 S CA -0.446 57.766 58.200 0.019 0.000 1.024 294 S CB 0.141 63.370 63.200 0.048 0.000 0.864 294 S HN 0.284 nan 8.310 nan 0.000 0.536 295 P HA -0.101 nan 4.420 nan 0.000 0.218 295 P C 1.350 178.695 177.300 0.075 0.000 1.146 295 P CA 1.038 64.177 63.100 0.066 0.000 0.813 295 P CB 0.071 31.814 31.700 0.071 0.000 0.778 296 E N -0.582 119.676 120.200 0.097 0.000 2.072 296 E HA -0.085 4.293 4.350 0.047 0.000 0.190 296 E C 2.095 178.714 176.600 0.033 0.000 0.982 296 E CA 1.195 57.696 56.400 0.169 0.000 0.803 296 E CB -0.847 28.994 29.700 0.235 0.000 0.755 296 E HN 0.130 nan 8.360 nan 0.000 0.453 297 A N 2.004 124.780 122.820 -0.072 0.000 1.873 297 A HA -0.209 4.139 4.320 0.047 0.000 0.218 297 A C 2.202 179.627 177.584 -0.264 0.000 1.193 297 A CA 1.533 53.354 52.037 -0.360 0.000 0.629 297 A CB -0.607 18.218 19.000 -0.291 0.000 0.826 297 A HN 0.141 nan 8.150 nan 0.000 0.447 298 I N 0.168 120.627 120.570 -0.185 0.000 2.179 298 I HA -0.211 3.987 4.170 0.047 0.000 0.242 298 I C 2.197 178.218 176.117 -0.160 0.000 1.088 298 I CA 2.166 63.357 61.300 -0.180 0.000 1.357 298 I CB -1.647 36.365 38.000 0.020 0.000 1.051 298 I HN 0.457 nan 8.210 nan 0.000 0.409 299 D N 0.568 120.957 120.400 -0.019 0.000 2.123 299 D HA -0.278 4.390 4.640 0.047 0.000 0.196 299 D C 2.162 178.442 176.300 -0.035 0.000 0.992 299 D CA 1.187 55.223 54.000 0.060 0.000 0.833 299 D CB -0.130 40.798 40.800 0.214 0.000 0.954 299 D HN 0.202 nan 8.370 nan 0.000 0.455 300 F N 0.611 120.300 119.950 -0.435 0.000 2.113 300 F HA -0.055 4.496 4.527 0.040 0.000 0.297 300 F C 1.925 177.432 175.800 -0.489 0.000 1.103 300 F CA 0.948 58.496 58.000 -0.753 0.000 1.248 300 F CB -0.936 37.377 39.000 -1.146 0.000 0.999 300 F HN 0.096 nan 8.300 nan 0.000 0.475 301 L N 0.945 121.796 121.223 -0.620 0.000 2.042 301 L HA -0.218 4.150 4.340 0.047 0.000 0.210 301 L C 1.977 178.386 176.870 -0.768 0.000 1.076 301 L CA 2.546 56.933 54.840 -0.755 0.000 0.749 301 L CB -1.362 40.226 42.059 -0.784 0.000 0.893 301 L HN 0.281 nan 8.230 nan 0.000 0.432 302 D N -0.782 119.257 120.400 -0.601 0.000 2.178 302 D HA -0.216 4.452 4.640 0.047 0.000 0.201 302 D C 1.973 178.213 176.300 -0.100 0.000 0.980 302 D CA 1.312 55.181 54.000 -0.219 0.000 0.842 302 D CB 0.015 40.863 40.800 0.080 0.000 0.948 302 D HN 0.372 nan 8.370 nan 0.000 0.472 303 K N -0.698 119.597 120.400 -0.174 0.000 2.432 303 K HA 0.065 4.413 4.320 0.047 0.000 0.196 303 K C 1.672 178.175 176.600 -0.162 0.000 1.038 303 K CA 0.232 56.463 56.287 -0.094 0.000 0.986 303 K CB 0.350 32.843 32.500 -0.012 0.000 0.782 303 K HN 0.278 nan 8.250 nan 0.000 0.485 304 L N 0.091 121.108 121.223 -0.343 0.000 2.262 304 L HA 0.068 4.436 4.340 0.047 0.000 0.197 304 L C 0.892 177.638 176.870 -0.207 0.000 1.073 304 L CA 0.271 54.915 54.840 -0.325 0.000 0.800 304 L CB 0.060 41.779 42.059 -0.568 0.000 0.987 304 L HN 0.059 nan 8.230 nan 0.000 0.470 305 L N 2.651 123.697 121.223 -0.294 0.000 2.384 305 L HA 0.164 4.532 4.340 0.047 0.000 0.258 305 L C -0.318 176.621 176.870 0.114 0.000 1.266 305 L CA 0.003 54.674 54.840 -0.281 0.000 1.162 305 L CB -0.462 41.382 42.059 -0.358 0.000 1.375 305 L HN 0.169 nan 8.230 nan 0.000 0.420 306 R N 0.977 121.625 120.500 0.247 0.000 2.494 306 R HA 0.199 4.567 4.340 0.047 0.000 0.305 306 R C 0.274 176.686 176.300 0.187 0.000 0.959 306 R CA -0.760 55.458 56.100 0.197 0.000 0.864 306 R CB 1.403 31.789 30.300 0.144 0.000 1.159 306 R HN 0.206 nan 8.270 nan 0.000 0.446 307 Y N 0.350 120.668 120.300 0.030 0.000 2.102 307 Y HA -0.263 4.316 4.550 0.047 0.000 0.280 307 Y C 1.246 176.703 175.900 -0.738 0.000 1.178 307 Y CA 1.627 59.446 58.100 -0.469 0.000 1.146 307 Y CB -0.082 38.047 38.460 -0.553 0.000 0.968 307 Y HN 0.455 nan 8.280 nan 0.000 0.504 308 D N 0.247 120.539 120.400 -0.179 0.000 2.338 308 D HA -0.052 4.616 4.640 0.047 0.000 0.255 308 D C 1.281 177.602 176.300 0.034 0.000 1.237 308 D CA 0.004 53.992 54.000 -0.019 0.000 0.883 308 D CB 0.194 41.122 40.800 0.212 0.000 1.087 308 D HN 0.479 nan 8.370 nan 0.000 0.485 309 H N 2.874 121.973 119.070 0.048 0.000 2.422 309 H HA -0.135 4.448 4.556 0.046 0.000 0.298 309 H C 0.886 176.280 175.328 0.109 0.000 1.098 309 H CA 0.918 57.006 56.048 0.066 0.000 1.315 309 H CB 0.023 29.804 29.762 0.032 0.000 1.382 309 H HN 0.527 nan 8.280 nan 0.000 0.523 310 Q N 0.529 120.208 119.800 -0.202 0.000 2.297 310 Q HA -0.047 4.321 4.340 0.047 0.000 0.204 310 Q C 1.729 177.752 176.000 0.037 0.000 0.962 310 Q CA 0.736 56.508 55.803 -0.051 0.000 0.879 310 Q CB 0.232 28.945 28.738 -0.043 0.000 0.947 310 Q HN 0.680 nan 8.270 nan 0.000 0.462 311 E N 0.256 120.491 120.200 0.058 0.000 2.299 311 E HA -0.009 4.369 4.350 0.047 0.000 0.193 311 E C 0.064 176.712 176.600 0.080 0.000 0.998 311 E CA -0.033 56.413 56.400 0.077 0.000 0.851 311 E CB 0.353 30.110 29.700 0.095 0.000 0.795 311 E HN 0.216 nan 8.360 nan 0.000 0.492 312 R N 0.994 121.548 120.500 0.090 0.000 2.694 312 R HA 0.161 4.529 4.340 0.047 0.000 0.268 312 R C 0.196 176.538 176.300 0.070 0.000 1.061 312 R CA -0.260 55.888 56.100 0.080 0.000 1.133 312 R CB 0.507 30.872 30.300 0.107 0.000 1.020 312 R HN 0.027 nan 8.270 nan 0.000 0.475 313 L N 1.632 122.889 121.223 0.056 0.000 2.483 313 L HA 0.007 4.375 4.340 0.047 0.000 0.276 313 L C 1.110 178.031 176.870 0.084 0.000 1.213 313 L CA 0.125 55.014 54.840 0.082 0.000 0.843 313 L CB 0.251 42.378 42.059 0.114 0.000 1.107 313 L HN 0.778 nan 8.230 nan 0.000 0.487 314 T N -0.500 114.102 114.554 0.080 0.000 2.828 314 T HA 0.318 4.696 4.350 0.047 0.000 0.290 314 T C 1.149 175.910 174.700 0.102 0.000 1.019 314 T CA -0.267 61.883 62.100 0.082 0.000 1.031 314 T CB 1.480 70.364 68.868 0.026 0.000 1.001 314 T HN 0.652 nan 8.240 nan 0.000 0.531 315 A N 0.995 123.896 122.820 0.135 0.000 1.940 315 A HA -0.010 4.338 4.320 0.047 0.000 0.219 315 A C 2.147 179.741 177.584 0.016 0.000 1.176 315 A CA 1.552 53.630 52.037 0.070 0.000 0.631 315 A CB -1.021 18.003 19.000 0.041 0.000 0.814 315 A HN 0.832 nan 8.150 nan 0.000 0.446 316 L N 0.047 121.294 121.223 0.041 0.000 2.017 316 L HA -0.171 4.197 4.340 0.047 0.000 0.208 316 L C 2.295 179.179 176.870 0.023 0.000 1.073 316 L CA 2.452 57.301 54.840 0.014 0.000 0.745 316 L CB -0.599 41.475 42.059 0.025 0.000 0.894 316 L HN 0.530 nan 8.230 nan 0.000 0.432 317 E N -0.501 119.730 120.200 0.050 0.000 2.058 317 E HA -0.270 4.108 4.350 0.047 0.000 0.194 317 E C 2.162 178.853 176.600 0.152 0.000 0.997 317 E CA 1.257 57.712 56.400 0.092 0.000 0.801 317 E CB -0.390 29.369 29.700 0.099 0.000 0.746 317 E HN 0.659 nan 8.360 nan 0.000 0.450 318 A N 1.053 123.976 122.820 0.172 0.000 1.933 318 A HA -0.184 4.164 4.320 0.047 0.000 0.218 318 A C 2.140 179.801 177.584 0.128 0.000 1.175 318 A CA 1.389 53.606 52.037 0.299 0.000 0.628 318 A CB -0.469 18.745 19.000 0.356 0.000 0.814 318 A HN 0.159 nan 8.150 nan 0.000 0.444 319 M N -0.032 119.535 119.600 -0.056 0.000 2.358 319 M HA -0.110 4.398 4.480 0.047 0.000 0.264 319 M C 2.017 178.401 176.300 0.139 0.000 1.064 319 M CA 1.736 56.939 55.300 -0.162 0.000 1.093 319 M CB -0.393 32.036 32.600 -0.284 0.000 1.401 319 M HN 0.692 nan 8.290 nan 0.000 0.440 320 T N -3.745 110.893 114.554 0.140 0.000 3.081 320 T HA -0.009 4.369 4.350 0.047 0.000 0.250 320 T C 0.731 175.528 174.700 0.162 0.000 1.100 320 T CA -0.175 62.008 62.100 0.138 0.000 1.038 320 T CB -0.385 68.531 68.868 0.081 0.000 0.962 320 T HN 0.313 nan 8.240 nan 0.000 0.516 321 H N 2.958 122.123 119.070 0.158 0.000 3.001 321 H HA 0.100 4.676 4.556 0.032 0.000 0.334 321 H C -1.802 173.565 175.328 0.066 0.000 1.034 321 H CA -1.286 54.830 56.048 0.114 0.000 1.420 321 H CB 1.434 31.244 29.762 0.081 0.000 1.405 321 H HN 0.006 nan 8.280 nan 0.000 0.593 322 P HA -0.199 nan 4.420 nan 0.000 0.218 322 P C 1.169 178.486 177.300 0.027 0.000 1.146 322 P CA 1.085 64.139 63.100 -0.076 0.000 0.813 322 P CB -0.267 31.342 31.700 -0.151 0.000 0.778 323 Y N -0.174 120.158 120.300 0.055 0.000 2.173 323 Y HA -0.227 4.343 4.550 0.035 0.000 0.282 323 Y C 1.398 176.980 175.900 -0.530 0.000 1.192 323 Y CA 1.625 59.526 58.100 -0.332 0.000 1.176 323 Y CB -0.969 37.045 38.460 -0.743 0.000 0.969 323 Y HN -0.105 nan 8.280 nan 0.000 0.519 324 F N 0.524 120.318 119.950 -0.260 0.000 2.660 324 F HA 0.102 4.649 4.527 0.033 0.000 0.302 324 F C 2.078 177.677 175.800 -0.335 0.000 1.103 324 F CA 0.313 58.070 58.000 -0.405 0.000 1.340 324 F CB -0.590 38.225 39.000 -0.308 0.000 1.048 324 F HN 0.214 nan 8.300 nan 0.000 0.551 325 Q N 0.402 120.144 119.800 -0.097 0.000 2.181 325 Q HA -0.259 4.109 4.340 0.047 0.000 0.205 325 Q C 1.963 177.910 176.000 -0.087 0.000 0.980 325 Q CA 1.929 57.686 55.803 -0.077 0.000 0.862 325 Q CB -0.539 28.163 28.738 -0.059 0.000 0.905 325 Q HN 0.538 nan 8.270 nan 0.000 0.429 326 Q N 0.212 119.966 119.800 -0.077 0.000 2.079 326 Q HA -0.105 4.263 4.340 0.047 0.000 0.200 326 Q C 2.096 178.119 176.000 0.037 0.000 0.974 326 Q CA 1.677 57.476 55.803 -0.007 0.000 0.840 326 Q CB 0.113 28.883 28.738 0.054 0.000 0.898 326 Q HN 0.429 nan 8.270 nan 0.000 0.430 327 V N 1.090 120.983 119.914 -0.035 0.000 2.332 327 V HA -0.297 3.851 4.120 0.047 0.000 0.248 327 V C 2.326 178.253 176.094 -0.279 0.000 1.055 327 V CA 2.090 64.296 62.300 -0.156 0.000 1.038 327 V CB -0.632 30.936 31.823 -0.425 0.000 0.651 327 V HN 0.343 nan 8.190 nan 0.000 0.450 328 R N 0.249 120.532 120.500 -0.361 0.000 2.066 328 R HA -0.077 4.291 4.340 0.047 0.000 0.232 328 R C 2.509 178.746 176.300 -0.106 0.000 1.131 328 R CA 1.443 57.392 56.100 -0.251 0.000 0.955 328 R CB -0.676 29.522 30.300 -0.171 0.000 0.851 328 R HN 0.528 nan 8.270 nan 0.000 0.432 329 A N 1.473 124.244 122.820 -0.081 0.000 1.908 329 A HA -0.138 4.210 4.320 0.047 0.000 0.218 329 A C 2.392 179.955 177.584 -0.035 0.000 1.181 329 A CA 1.788 53.796 52.037 -0.048 0.000 0.627 329 A CB -0.623 18.349 19.000 -0.046 0.000 0.818 329 A HN 0.407 nan 8.150 nan 0.000 0.445 330 A N -0.684 122.121 122.820 -0.025 0.000 1.933 330 A HA -0.160 4.188 4.320 0.047 0.000 0.218 330 A C 2.030 179.617 177.584 0.004 0.000 1.175 330 A CA 1.757 53.790 52.037 -0.006 0.000 0.628 330 A CB -0.446 18.577 19.000 0.038 0.000 0.814 330 A HN 0.668 nan 8.150 nan 0.000 0.444 331 E N -0.102 120.100 120.200 0.003 0.000 2.107 331 E HA -0.157 4.221 4.350 0.047 0.000 0.191 331 E C 1.805 178.412 176.600 0.013 0.000 0.982 331 E CA 1.063 57.477 56.400 0.022 0.000 0.809 331 E CB -0.169 29.548 29.700 0.029 0.000 0.756 331 E HN 0.790 nan 8.360 nan 0.000 0.459 332 N N 0.617 119.316 118.700 -0.002 0.000 2.069 332 N HA -0.160 4.608 4.740 0.047 0.000 0.191 332 N C 0.649 176.157 175.510 -0.003 0.000 1.031 332 N CA 1.020 54.069 53.050 -0.001 0.000 0.852 332 N CB -0.208 38.274 38.487 -0.008 0.000 1.018 332 N HN 0.146 nan 8.380 nan 0.000 0.423 333 S N 0.000 115.694 115.700 -0.009 0.000 2.498 333 S HA 0.000 4.498 4.470 0.047 0.000 0.327 333 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 333 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517