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 3e0l_1_B DATA FIRST_RESID 8 DATA SEQUENCE PLAHIFRGTF VHSTWTCPME VLRDHLLGVS DSGKIVFLEE ASQQEKLAKE DATA SEQUENCE WCFKPCEIRE LSHHEFFMPG LVDTHIHASQ YSFAGSSIDL PLLEWLTKYT DATA SEQUENCE FPAEHRFQNI DFAEEVYTRV VRRTLKNGTT TACYFATIHT DSSLLLADIT DATA SEQUENCE DKFGQRAFVG KVCMDLNDTF PEYKETTEES IKETERFVSE MLQKNYSRVK DATA SEQUENCE PIVTPGNGVS ETLMGELGNI AKTRDLHIQS HISENRDEVE AVKNLYPSYK DATA SEQUENCE NYTSVYDKNN LLTNKTVMAH GCYLSAEELN VFHERGASIA HCPNSNLSLS DATA SEQUENCE SGFLNVLEVL KHEVKIGLGT DVAGGYSYSM LDAIRRAVMV SNILLINKVN DATA SEQUENCE EKSLTLKEVF RLATLGGSQA LGLDGEIGNF EVGKEFDAIL INPKASDSPI DATA SEQUENCE DLFYGDFFGD ISEAVIQKFL YLGDDRNIEE VYVGGKQVVP FS 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.303 177.300 0.006 0.000 1.155 8 P CA 0.000 63.133 63.100 0.054 0.000 0.800 8 P CB 0.000 31.713 31.700 0.022 0.000 0.726 9 L N 1.613 122.831 121.223 -0.008 0.000 2.416 9 L HA 0.494 4.830 4.340 -0.008 0.000 0.272 9 L C 1.835 178.573 176.870 -0.221 0.000 1.161 9 L CA -0.065 54.699 54.840 -0.127 0.000 0.845 9 L CB 0.877 42.828 42.059 -0.180 0.000 1.119 9 L HN 0.670 nan 8.230 nan 0.000 0.464 10 A N 2.861 125.499 122.820 -0.304 0.000 1.929 10 A HA -0.006 4.309 4.320 -0.008 0.000 0.216 10 A C 0.699 177.774 177.584 -0.848 0.000 1.176 10 A CA 1.075 52.814 52.037 -0.497 0.000 0.628 10 A CB -0.189 18.540 19.000 -0.451 0.000 0.816 10 A HN 0.732 nan 8.150 nan 0.000 0.444 11 H N -2.185 116.634 119.070 -0.418 0.000 2.996 11 H HA 0.576 5.127 4.556 -0.008 0.000 0.368 11 H C -1.817 173.021 175.328 -0.815 0.000 1.185 11 H CA -0.960 54.670 56.048 -0.695 0.000 1.160 11 H CB 1.359 30.519 29.762 -1.004 0.000 1.820 11 H HN 0.125 nan 8.280 nan 0.000 0.547 12 I N 2.382 122.520 120.570 -0.720 0.000 2.478 12 I HA 0.243 4.408 4.170 -0.008 0.000 0.287 12 I C -0.910 174.846 176.117 -0.602 0.000 1.042 12 I CA -0.209 60.697 61.300 -0.657 0.000 1.067 12 I CB 1.090 38.747 38.000 -0.571 0.000 1.233 12 I HN 0.231 nan 8.210 nan 0.000 0.431 13 F N 4.536 124.383 119.950 -0.172 0.000 2.469 13 F HA 0.661 5.184 4.527 -0.008 0.000 0.332 13 F C 0.354 176.236 175.800 0.137 0.000 1.103 13 F CA -0.728 57.283 58.000 0.017 0.000 0.979 13 F CB 1.708 40.772 39.000 0.108 0.000 1.137 13 F HN 0.309 nan 8.300 nan 0.000 0.463 14 R N 1.776 122.472 120.500 0.327 0.000 2.393 14 R HA 0.760 5.095 4.340 -0.008 0.000 0.315 14 R C -0.264 176.167 176.300 0.219 0.000 0.952 14 R CA -0.203 56.064 56.100 0.278 0.000 0.842 14 R CB 1.185 31.589 30.300 0.174 0.000 1.163 14 R HN 0.933 nan 8.270 nan 0.000 0.450 15 G N 0.904 109.850 108.800 0.242 0.000 2.452 15 G HA2 0.051 4.006 3.960 -0.008 0.000 0.224 15 G HA3 0.051 4.006 3.960 -0.008 0.000 0.224 15 G C -1.265 173.650 174.900 0.025 0.000 1.208 15 G CA -0.091 45.044 45.100 0.059 0.000 0.946 15 G HN 0.555 nan 8.290 nan 0.000 0.481 16 T N -0.814 113.625 114.554 -0.193 0.000 2.855 16 T HA 0.763 5.108 4.350 -0.008 0.000 0.281 16 T C -1.471 172.997 174.700 -0.386 0.000 1.007 16 T CA -0.486 61.542 62.100 -0.119 0.000 1.009 16 T CB 1.005 69.850 68.868 -0.039 0.000 0.983 16 T HN 0.527 nan 8.240 nan 0.000 0.455 17 F N 2.628 122.578 119.950 0.000 0.000 2.529 17 F HA 0.647 5.169 4.527 -0.008 0.000 0.320 17 F C -0.454 175.414 175.800 0.113 0.000 1.118 17 F CA -0.942 57.065 58.000 0.012 0.000 0.915 17 F CB 2.470 41.291 39.000 -0.298 0.000 1.161 17 F HN 0.368 nan 8.300 nan 0.000 0.445 18 V N 3.277 123.470 119.914 0.466 0.000 2.483 18 V HA 0.582 4.698 4.120 -0.008 0.000 0.297 18 V C -0.578 175.883 176.094 0.612 0.000 1.027 18 V CA -0.673 61.837 62.300 0.351 0.000 0.855 18 V CB 1.361 33.217 31.823 0.055 0.000 0.995 18 V HN 1.015 nan 8.190 nan 0.000 0.424 19 H N 1.672 120.949 119.070 0.345 0.000 2.905 19 H HA 0.816 5.367 4.556 -0.008 0.000 0.280 19 H C -1.017 174.436 175.328 0.209 0.000 1.445 19 H CA -0.958 55.236 56.048 0.244 0.000 1.165 19 H CB 1.708 31.440 29.762 -0.050 0.000 1.857 19 H HN 0.427 nan 8.280 nan 0.000 0.567 20 S N 0.201 115.770 115.700 -0.217 0.000 2.621 20 S HA 0.563 5.028 4.470 -0.008 0.000 0.302 20 S C -0.382 173.860 174.600 -0.597 0.000 1.093 20 S CA -0.276 57.726 58.200 -0.331 0.000 1.017 20 S CB 1.793 64.819 63.200 -0.289 0.000 1.077 20 S HN 0.870 nan 8.310 nan 0.000 0.517 21 T N -2.295 111.986 114.554 -0.455 0.000 2.858 21 T HA 0.485 4.830 4.350 -0.008 0.000 0.285 21 T C -0.258 174.244 174.700 -0.330 0.000 1.052 21 T CA -0.951 60.882 62.100 -0.444 0.000 1.009 21 T CB 0.564 69.285 68.868 -0.246 0.000 1.241 21 T HN 0.664 nan 8.240 nan 0.000 0.542 22 W N 0.533 121.799 121.300 -0.057 0.000 2.937 22 W HA 0.115 4.770 4.660 -0.008 0.000 0.245 22 W C 2.050 178.554 176.519 -0.026 0.000 1.306 22 W CA 0.445 57.768 57.345 -0.037 0.000 1.470 22 W CB 0.166 29.612 29.460 -0.024 0.000 1.132 22 W HN 0.926 nan 8.180 nan 0.000 0.675 23 T N -4.405 110.238 114.554 0.148 0.000 3.043 23 T HA 0.229 4.574 4.350 -0.008 0.000 0.272 23 T C -0.253 174.476 174.700 0.048 0.000 0.990 23 T CA -0.333 61.826 62.100 0.098 0.000 0.897 23 T CB -0.180 68.738 68.868 0.084 0.000 1.111 23 T HN -0.050 nan 8.240 nan 0.000 0.529 24 C N 2.494 121.802 119.300 0.014 0.000 2.781 24 C HA 0.554 5.009 4.460 -0.008 0.000 0.348 24 C C -1.984 172.993 174.990 -0.023 0.000 1.051 24 C CA -1.511 57.504 59.018 -0.006 0.000 1.347 24 C CB 1.270 28.999 27.740 -0.018 0.000 1.846 24 C HN 0.127 nan 8.230 nan 0.000 0.473 25 P HA -0.136 nan 4.420 nan 0.000 0.216 25 P C 0.162 177.510 177.300 0.079 0.000 1.154 25 P CA 1.460 64.580 63.100 0.033 0.000 0.865 25 P CB 0.136 31.860 31.700 0.040 0.000 0.789 26 M N -0.986 118.639 119.600 0.042 0.000 2.238 26 M HA 0.285 4.760 4.480 -0.008 0.000 0.278 26 M C -1.589 174.718 176.300 0.013 0.000 1.040 26 M CA -0.598 54.728 55.300 0.044 0.000 0.969 26 M CB 2.485 35.034 32.600 -0.084 0.000 1.694 26 M HN -0.329 nan 8.290 nan 0.000 0.472 27 E N 4.164 124.404 120.200 0.067 0.000 2.165 27 E HA 0.542 4.887 4.350 -0.008 0.000 0.266 27 E C -1.758 174.923 176.600 0.135 0.000 0.889 27 E CA -0.731 55.727 56.400 0.096 0.000 0.756 27 E CB 1.873 31.645 29.700 0.121 0.000 1.131 27 E HN 0.618 nan 8.360 nan 0.000 0.411 28 V N 6.499 126.439 119.914 0.043 0.000 2.350 28 V HA 0.258 4.373 4.120 -0.008 0.000 0.276 28 V C -0.034 176.062 176.094 0.004 0.000 1.028 28 V CA -0.549 61.755 62.300 0.007 0.000 0.860 28 V CB 0.922 32.706 31.823 -0.065 0.000 0.990 28 V HN 0.645 nan 8.190 nan 0.000 0.453 29 L N 6.781 127.987 121.223 -0.028 0.000 2.283 29 L HA 0.546 4.881 4.340 -0.008 0.000 0.281 29 L C 0.380 177.226 176.870 -0.041 0.000 1.033 29 L CA -0.432 54.257 54.840 -0.252 0.000 0.848 29 L CB 0.680 42.342 42.059 -0.662 0.000 1.226 29 L HN 0.576 nan 8.230 nan 0.000 0.429 30 R N 1.624 122.211 120.500 0.145 0.000 2.404 30 R HA 0.170 4.505 4.340 -0.008 0.000 0.291 30 R C -0.253 176.285 176.300 0.397 0.000 1.025 30 R CA -0.928 55.310 56.100 0.230 0.000 0.991 30 R CB 0.801 31.202 30.300 0.169 0.000 1.053 30 R HN 0.469 nan 8.270 nan 0.000 0.479 31 D N 1.510 122.088 120.400 0.296 0.000 2.802 31 D HA -0.186 4.449 4.640 -0.008 0.000 0.229 31 D C -0.981 175.502 176.300 0.306 0.000 1.203 31 D CA 1.158 55.314 54.000 0.260 0.000 0.712 31 D CB -0.766 40.138 40.800 0.173 0.000 0.973 31 D HN 0.481 nan 8.370 nan 0.000 0.407 32 H N -0.449 118.762 119.070 0.236 0.000 2.595 32 H HA 0.731 5.282 4.556 -0.008 0.000 0.346 32 H C 0.305 175.767 175.328 0.223 0.000 1.181 32 H CA -0.552 55.612 56.048 0.193 0.000 1.242 32 H CB 1.058 30.901 29.762 0.135 0.000 1.652 32 H HN 0.108 nan 8.280 nan 0.000 0.548 33 L N 1.812 123.161 121.223 0.209 0.000 2.334 33 L HA 0.462 4.797 4.340 -0.008 0.000 0.276 33 L C -1.048 175.818 176.870 -0.007 0.000 1.014 33 L CA -0.721 54.230 54.840 0.185 0.000 0.815 33 L CB 1.478 43.677 42.059 0.233 0.000 1.268 33 L HN 0.285 nan 8.230 nan 0.000 0.428 34 L N 2.170 123.259 121.223 -0.222 0.000 2.438 34 L HA 0.732 5.068 4.340 -0.008 0.000 0.270 34 L C -0.357 175.943 176.870 -0.951 0.000 0.972 34 L CA -0.237 54.178 54.840 -0.708 0.000 0.831 34 L CB 1.844 43.324 42.059 -0.965 0.000 1.273 34 L HN 0.610 nan 8.230 nan 0.000 0.405 35 G N 3.609 111.380 108.800 -1.715 0.000 2.400 35 G HA2 0.616 4.571 3.960 -0.008 0.000 0.333 35 G HA3 0.616 4.571 3.960 -0.008 0.000 0.333 35 G C -1.478 172.818 174.900 -1.005 0.000 1.143 35 G CA -0.441 43.744 45.100 -1.526 0.000 0.914 35 G HN 0.393 nan 8.290 nan 0.000 0.480 36 V N 1.713 121.196 119.914 -0.719 0.000 2.443 36 V HA 0.415 4.530 4.120 -0.008 0.000 0.293 36 V C 0.597 176.489 176.094 -0.338 0.000 1.021 36 V CA -0.882 61.117 62.300 -0.502 0.000 0.848 36 V CB 1.157 32.703 31.823 -0.462 0.000 0.998 36 V HN 1.066 nan 8.190 nan 0.000 0.424 37 S N 2.697 118.252 115.700 -0.243 0.000 2.596 37 S HA 0.049 4.514 4.470 -0.008 0.000 0.260 37 S C 1.194 175.733 174.600 -0.101 0.000 1.336 37 S CA 0.242 58.358 58.200 -0.139 0.000 0.993 37 S CB 0.567 63.722 63.200 -0.075 0.000 0.923 37 S HN 0.904 nan 8.310 nan 0.000 0.567 38 D N 0.301 120.663 120.400 -0.062 0.000 2.265 38 D HA -0.160 4.475 4.640 -0.008 0.000 0.208 38 D C 1.452 177.741 176.300 -0.019 0.000 0.977 38 D CA 1.437 55.408 54.000 -0.048 0.000 0.871 38 D CB -0.416 40.370 40.800 -0.023 0.000 0.925 38 D HN 0.613 nan 8.370 nan 0.000 0.485 39 S N -1.624 114.071 115.700 -0.007 0.000 2.557 39 S HA 0.440 4.906 4.470 -0.008 0.000 0.223 39 S C 1.593 176.209 174.600 0.027 0.000 0.969 39 S CA 0.197 58.406 58.200 0.014 0.000 0.927 39 S CB 0.434 63.645 63.200 0.019 0.000 0.806 39 S HN 0.520 nan 8.310 nan 0.000 0.489 40 G N 1.403 110.215 108.800 0.021 0.000 2.131 40 G HA2 -0.192 3.763 3.960 -0.008 0.000 0.223 40 G HA3 -0.192 3.763 3.960 -0.008 0.000 0.223 40 G C -0.238 174.697 174.900 0.058 0.000 0.990 40 G CA -0.161 44.978 45.100 0.066 0.000 0.671 40 G HN 0.573 nan 8.290 nan 0.000 0.521 41 K N -0.001 120.396 120.400 -0.005 0.000 2.156 41 K HA 0.633 4.948 4.320 -0.008 0.000 0.254 41 K C 0.292 176.826 176.600 -0.111 0.000 0.950 41 K CA -1.033 55.244 56.287 -0.017 0.000 0.849 41 K CB 1.968 34.462 32.500 -0.009 0.000 1.100 41 K HN 0.169 nan 8.250 nan 0.000 0.434 42 I N 2.548 123.064 120.570 -0.090 0.000 2.494 42 I HA -0.089 4.076 4.170 -0.008 0.000 0.289 42 I C 1.241 177.201 176.117 -0.261 0.000 1.106 42 I CA -0.071 61.101 61.300 -0.213 0.000 1.369 42 I CB 0.619 38.559 38.000 -0.100 0.000 1.410 42 I HN 0.423 nan 8.210 nan 0.000 0.523 43 V N 7.597 127.222 119.914 -0.481 0.000 2.685 43 V HA 0.110 4.225 4.120 -0.008 0.000 0.244 43 V C 0.090 175.918 176.094 -0.443 0.000 1.054 43 V CA 0.909 62.901 62.300 -0.514 0.000 1.076 43 V CB -0.093 31.276 31.823 -0.757 0.000 0.725 43 V HN 0.711 nan 8.190 nan 0.000 0.467 44 F N -1.532 118.136 119.950 -0.470 0.000 2.693 44 F HA 0.757 5.279 4.527 -0.008 0.000 0.309 44 F C -1.538 174.101 175.800 -0.270 0.000 1.129 44 F CA -1.575 56.246 58.000 -0.298 0.000 0.948 44 F CB 1.817 40.623 39.000 -0.322 0.000 1.315 44 F HN -0.192 nan 8.300 nan 0.000 0.447 45 L N 2.098 123.368 121.223 0.080 0.000 2.611 45 L HA 0.667 5.003 4.340 -0.008 0.000 0.263 45 L C -1.560 175.396 176.870 0.142 0.000 0.969 45 L CA -0.041 54.785 54.840 -0.023 0.000 0.894 45 L CB 1.676 43.617 42.059 -0.196 0.000 1.229 45 L HN 0.860 nan 8.230 nan 0.000 0.416 46 E N 2.010 122.312 120.200 0.171 0.000 2.390 46 E HA 0.413 4.758 4.350 -0.008 0.000 0.277 46 E C -1.235 175.229 176.600 -0.227 0.000 0.939 46 E CA -0.876 55.560 56.400 0.060 0.000 0.769 46 E CB 1.927 31.660 29.700 0.056 0.000 1.251 46 E HN 0.567 nan 8.360 nan 0.000 0.450 47 E N 0.738 120.591 120.200 -0.577 0.000 2.696 47 E HA -0.135 4.210 4.350 -0.008 0.000 0.270 47 E C 0.450 176.918 176.600 -0.219 0.000 0.958 47 E CA 0.533 56.562 56.400 -0.619 0.000 0.964 47 E CB 0.418 29.917 29.700 -0.336 0.000 0.948 47 E HN 0.605 nan 8.360 nan 0.000 0.472 48 A N 2.922 125.669 122.820 -0.122 0.000 2.121 48 A HA -0.178 4.137 4.320 -0.008 0.000 0.218 48 A C 2.116 179.698 177.584 -0.004 0.000 1.154 48 A CA 1.459 53.493 52.037 -0.004 0.000 0.679 48 A CB -0.470 18.559 19.000 0.049 0.000 0.795 48 A HN 0.636 nan 8.150 nan 0.000 0.458 49 S N -0.278 115.405 115.700 -0.028 0.000 2.399 49 S HA -0.188 4.277 4.470 -0.008 0.000 0.231 49 S C 1.457 176.047 174.600 -0.017 0.000 1.022 49 S CA 1.165 59.355 58.200 -0.017 0.000 0.983 49 S CB -0.381 62.807 63.200 -0.020 0.000 0.803 49 S HN 0.592 nan 8.310 nan 0.000 0.480 50 Q N 1.185 120.969 119.800 -0.026 0.000 2.466 50 Q HA 0.074 4.409 4.340 -0.008 0.000 0.210 50 Q C 1.900 177.888 176.000 -0.019 0.000 0.961 50 Q CA 0.337 56.125 55.803 -0.026 0.000 0.953 50 Q CB -0.449 28.272 28.738 -0.030 0.000 1.011 50 Q HN 0.829 nan 8.270 nan 0.000 0.516 51 Q N 1.342 121.147 119.800 0.007 0.000 2.096 51 Q HA -0.289 4.046 4.340 -0.008 0.000 0.208 51 Q C 2.100 178.093 176.000 -0.012 0.000 0.993 51 Q CA 2.619 58.450 55.803 0.046 0.000 0.862 51 Q CB 0.124 28.905 28.738 0.072 0.000 0.915 51 Q HN 0.520 nan 8.270 nan 0.000 0.416 52 E N 1.305 121.481 120.200 -0.040 0.000 2.038 52 E HA -0.251 4.094 4.350 -0.008 0.000 0.195 52 E C 1.721 178.250 176.600 -0.119 0.000 1.000 52 E CA 1.745 58.095 56.400 -0.082 0.000 0.803 52 E CB -0.678 28.986 29.700 -0.059 0.000 0.750 52 E HN 0.602 nan 8.360 nan 0.000 0.448 53 K N -0.083 120.264 120.400 -0.088 0.000 2.103 53 K HA -0.023 4.292 4.320 -0.008 0.000 0.207 53 K C 2.415 178.945 176.600 -0.117 0.000 1.048 53 K CA 1.500 57.731 56.287 -0.095 0.000 0.930 53 K CB -0.299 32.164 32.500 -0.062 0.000 0.716 53 K HN 0.328 nan 8.250 nan 0.000 0.444 54 L N 0.600 121.763 121.223 -0.100 0.000 2.072 54 L HA -0.100 4.236 4.340 -0.008 0.000 0.205 54 L C 2.636 179.358 176.870 -0.246 0.000 1.079 54 L CA 0.921 55.730 54.840 -0.052 0.000 0.752 54 L CB -0.604 41.368 42.059 -0.145 0.000 0.906 54 L HN 0.181 nan 8.230 nan 0.000 0.436 55 A N -0.170 122.280 122.820 -0.616 0.000 2.032 55 A HA -0.263 4.052 4.320 -0.008 0.000 0.221 55 A C 2.387 179.593 177.584 -0.630 0.000 1.165 55 A CA 1.983 53.286 52.037 -1.223 0.000 0.645 55 A CB -0.381 18.177 19.000 -0.736 0.000 0.807 55 A HN 0.347 nan 8.150 nan 0.000 0.453 56 K N -0.797 119.390 120.400 -0.355 0.000 2.020 56 K HA -0.044 4.271 4.320 -0.008 0.000 0.206 56 K C 1.962 178.414 176.600 -0.247 0.000 1.038 56 K CA 0.882 57.021 56.287 -0.247 0.000 0.947 56 K CB -0.197 32.192 32.500 -0.185 0.000 0.744 56 K HN 0.495 nan 8.250 nan 0.000 0.442 57 E N -0.837 119.194 120.200 -0.281 0.000 2.208 57 E HA -0.224 4.121 4.350 -0.008 0.000 0.202 57 E C 0.853 177.043 176.600 -0.684 0.000 1.014 57 E CA 1.641 57.739 56.400 -0.504 0.000 0.819 57 E CB 0.015 29.363 29.700 -0.587 0.000 0.735 57 E HN 0.462 nan 8.360 nan 0.000 0.469 58 W N -1.990 119.266 121.300 -0.074 0.000 2.714 58 W HA 0.214 4.869 4.660 -0.008 0.000 0.353 58 W C 0.083 176.655 176.519 0.088 0.000 0.999 58 W CA -0.485 56.912 57.345 0.087 0.000 1.629 58 W CB 0.195 29.841 29.460 0.309 0.000 1.106 58 W HN -0.134 nan 8.180 nan 0.000 0.545 59 C N 1.988 121.310 119.300 0.036 0.000 4.167 59 C HA -0.233 4.223 4.460 -0.008 0.000 0.302 59 C C 0.230 175.276 174.990 0.095 0.000 1.384 59 C CA -0.152 58.863 59.018 -0.005 0.000 2.041 59 C CB -3.637 24.119 27.740 0.027 0.000 1.303 59 C HN 0.369 nan 8.230 nan 0.000 0.718 60 F N -1.272 118.723 119.950 0.075 0.000 2.538 60 F HA 0.821 5.344 4.527 -0.008 0.000 0.325 60 F C -0.049 175.766 175.800 0.026 0.000 1.066 60 F CA -1.501 56.530 58.000 0.051 0.000 0.946 60 F CB 0.813 39.853 39.000 0.066 0.000 1.199 60 F HN -0.018 nan 8.300 nan 0.000 0.473 61 K N 2.627 123.153 120.400 0.209 0.000 2.130 61 K HA 0.310 4.626 4.320 -0.008 0.000 0.268 61 K C -2.093 174.646 176.600 0.232 0.000 0.983 61 K CA -1.578 54.780 56.287 0.117 0.000 0.893 61 K CB 1.419 33.960 32.500 0.068 0.000 1.066 61 K HN 0.313 nan 8.250 nan 0.000 0.450 62 P HA -0.248 nan 4.420 nan 0.000 0.217 62 P C 1.202 178.577 177.300 0.124 0.000 1.148 62 P CA 1.240 64.440 63.100 0.166 0.000 0.834 62 P CB -0.080 31.673 31.700 0.087 0.000 0.783 63 C N -1.637 117.717 119.300 0.090 0.000 2.491 63 C HA 0.081 4.537 4.460 -0.008 0.000 0.277 63 C C 1.997 177.020 174.990 0.054 0.000 1.455 63 C CA -0.005 59.050 59.018 0.061 0.000 1.758 63 C CB -1.955 25.812 27.740 0.045 0.000 1.745 63 C HN 0.203 nan 8.230 nan 0.000 0.558 64 E N 0.669 120.913 120.200 0.073 0.000 2.478 64 E HA 0.254 4.599 4.350 -0.008 0.000 0.194 64 E C 0.262 176.839 176.600 -0.039 0.000 1.045 64 E CA -0.040 56.375 56.400 0.025 0.000 0.868 64 E CB 0.116 29.846 29.700 0.051 0.000 0.885 64 E HN 0.716 nan 8.360 nan 0.000 0.505 65 I N 2.172 122.739 120.570 -0.006 0.000 2.452 65 I HA 0.038 4.203 4.170 -0.008 0.000 0.287 65 I C 0.543 176.654 176.117 -0.009 0.000 1.079 65 I CA -0.096 61.178 61.300 -0.042 0.000 1.387 65 I CB 0.522 38.539 38.000 0.028 0.000 1.404 65 I HN -0.091 nan 8.210 nan 0.000 0.522 66 R N 6.706 127.188 120.500 -0.030 0.000 2.216 66 R HA 0.188 4.523 4.340 -0.008 0.000 0.332 66 R C -0.398 175.983 176.300 0.136 0.000 1.056 66 R CA -0.393 55.749 56.100 0.070 0.000 0.901 66 R CB 0.503 30.880 30.300 0.128 0.000 1.039 66 R HN 0.574 nan 8.270 nan 0.000 0.456 67 E N 4.305 124.565 120.200 0.101 0.000 2.152 67 E HA 0.071 4.416 4.350 -0.008 0.000 0.285 67 E C -0.482 176.162 176.600 0.073 0.000 1.043 67 E CA -0.634 55.821 56.400 0.092 0.000 0.839 67 E CB 0.876 30.613 29.700 0.062 0.000 1.069 67 E HN 0.319 nan 8.360 nan 0.000 0.399 68 L N 2.291 123.551 121.223 0.062 0.000 2.452 68 L HA 0.038 4.373 4.340 -0.008 0.000 0.267 68 L C 0.789 177.639 176.870 -0.033 0.000 1.188 68 L CA 0.576 55.401 54.840 -0.025 0.000 0.821 68 L CB 0.985 42.979 42.059 -0.107 0.000 1.102 68 L HN 0.394 nan 8.230 nan 0.000 0.470 69 S N 0.968 116.629 115.700 -0.066 0.000 2.572 69 S HA -0.033 4.432 4.470 -0.008 0.000 0.279 69 S C 1.438 175.985 174.600 -0.089 0.000 1.341 69 S CA -0.071 58.093 58.200 -0.061 0.000 1.043 69 S CB 0.096 63.271 63.200 -0.043 0.000 0.887 69 S HN 0.731 nan 8.310 nan 0.000 0.516 70 H N 3.209 122.134 119.070 -0.242 0.000 2.489 70 H HA -0.093 4.458 4.556 -0.008 0.000 0.293 70 H C 1.074 176.211 175.328 -0.318 0.000 1.066 70 H CA 1.799 57.682 56.048 -0.275 0.000 1.305 70 H CB 0.073 29.641 29.762 -0.323 0.000 1.386 70 H HN 0.750 nan 8.280 nan 0.000 0.551 71 H N 0.328 119.237 119.070 -0.269 0.000 2.502 71 H HA 0.092 4.643 4.556 -0.008 0.000 0.283 71 H C 0.404 175.685 175.328 -0.079 0.000 1.015 71 H CA 0.283 56.118 56.048 -0.356 0.000 1.298 71 H CB 0.347 29.769 29.762 -0.567 0.000 1.411 71 H HN 0.497 nan 8.280 nan 0.000 0.556 72 E N 0.694 120.854 120.200 -0.066 0.000 2.319 72 E HA 0.367 4.712 4.350 -0.008 0.000 0.268 72 E C -0.729 175.776 176.600 -0.158 0.000 1.050 72 E CA -0.511 55.764 56.400 -0.209 0.000 0.878 72 E CB 1.154 30.669 29.700 -0.308 0.000 1.066 72 E HN 0.110 nan 8.360 nan 0.000 0.406 73 F N -0.794 118.944 119.950 -0.354 0.000 2.619 73 F HA 0.526 5.048 4.527 -0.008 0.000 0.308 73 F C -1.361 174.185 175.800 -0.423 0.000 1.097 73 F CA -1.298 56.481 58.000 -0.369 0.000 0.953 73 F CB 0.714 39.574 39.000 -0.234 0.000 1.287 73 F HN 0.245 nan 8.300 nan 0.000 0.446 74 F N 3.690 123.490 119.950 -0.249 0.000 2.375 74 F HA 0.689 5.211 4.527 -0.008 0.000 0.333 74 F C 0.470 176.445 175.800 0.292 0.000 1.104 74 F CA -0.621 57.292 58.000 -0.144 0.000 1.149 74 F CB 1.721 40.515 39.000 -0.343 0.000 1.190 74 F HN 0.720 nan 8.300 nan 0.000 0.533 75 M N 2.461 122.431 119.600 0.617 0.000 2.618 75 M HA 0.652 5.127 4.480 -0.008 0.000 0.281 75 M C -3.112 173.397 176.300 0.348 0.000 1.267 75 M CA -2.278 53.392 55.300 0.616 0.000 0.845 75 M CB 2.257 35.209 32.600 0.587 0.000 1.732 75 M HN 0.041 nan 8.290 nan 0.000 0.461 76 P HA 0.244 nan 4.420 nan 0.000 0.272 76 P C 0.026 177.257 177.300 -0.115 0.000 1.223 76 P CA 0.071 62.989 63.100 -0.304 0.000 0.784 76 P CB 0.349 31.743 31.700 -0.510 0.000 0.923 77 G N 2.017 110.742 108.800 -0.125 0.000 2.414 77 G HA2 0.174 4.129 3.960 -0.008 0.000 0.236 77 G HA3 0.174 4.129 3.960 -0.008 0.000 0.236 77 G C -0.291 174.554 174.900 -0.092 0.000 1.293 77 G CA -0.399 44.656 45.100 -0.074 0.000 0.869 77 G HN 0.395 nan 8.290 nan 0.000 0.556 78 L N 0.904 122.095 121.223 -0.054 0.000 2.397 78 L HA 0.290 4.626 4.340 -0.008 0.000 0.271 78 L C 0.107 176.927 176.870 -0.083 0.000 1.148 78 L CA -0.582 54.214 54.840 -0.073 0.000 0.825 78 L CB 1.403 43.443 42.059 -0.032 0.000 1.117 78 L HN 0.151 nan 8.230 nan 0.000 0.456 79 V N 1.691 121.545 119.914 -0.100 0.000 2.304 79 V HA 0.151 4.266 4.120 -0.008 0.000 0.278 79 V C -0.368 175.672 176.094 -0.090 0.000 1.018 79 V CA -0.561 61.684 62.300 -0.091 0.000 0.814 79 V CB 1.243 33.012 31.823 -0.090 0.000 1.021 79 V HN 0.603 nan 8.190 nan 0.000 0.440 80 D N 3.702 124.040 120.400 -0.103 0.000 2.352 80 D HA 0.121 4.756 4.640 -0.008 0.000 0.245 80 D C 1.420 177.646 176.300 -0.123 0.000 1.224 80 D CA 0.028 53.961 54.000 -0.112 0.000 0.879 80 D CB 1.670 42.389 40.800 -0.134 0.000 1.057 80 D HN 0.668 nan 8.370 nan 0.000 0.491 81 T N 0.786 115.289 114.554 -0.084 0.000 3.148 81 T HA 0.006 4.351 4.350 -0.008 0.000 0.253 81 T C 0.522 175.210 174.700 -0.019 0.000 1.134 81 T CA 0.190 62.246 62.100 -0.073 0.000 1.051 81 T CB -0.136 68.693 68.868 -0.064 0.000 0.959 81 T HN 0.484 nan 8.240 nan 0.000 0.525 82 H N -0.415 118.560 119.070 -0.159 0.000 3.222 82 H HA 0.597 5.148 4.556 -0.008 0.000 0.315 82 H C -1.815 173.431 175.328 -0.138 0.000 1.116 82 H CA -1.013 54.934 56.048 -0.169 0.000 1.511 82 H CB 0.863 30.481 29.762 -0.240 0.000 2.059 82 H HN 0.379 nan 8.280 nan 0.000 0.420 83 I N 4.295 124.572 120.570 -0.487 0.000 2.743 83 I HA 0.308 4.473 4.170 -0.008 0.000 0.292 83 I C -1.430 174.582 176.117 -0.174 0.000 1.343 83 I CA -0.529 60.626 61.300 -0.241 0.000 1.038 83 I CB 1.568 39.535 38.000 -0.055 0.000 1.311 83 I HN 0.719 nan 8.210 nan 0.000 0.426 84 H N 7.143 126.203 119.070 -0.017 0.000 2.820 84 H HA 0.332 4.883 4.556 -0.008 0.000 0.278 84 H C 0.890 176.322 175.328 0.173 0.000 1.142 84 H CA 0.258 56.375 56.048 0.116 0.000 1.346 84 H CB 1.754 31.562 29.762 0.077 0.000 1.438 84 H HN 0.837 nan 8.280 nan 0.000 0.473 85 A N 3.338 126.339 122.820 0.301 0.000 1.940 85 A HA -0.197 4.119 4.320 -0.008 0.000 0.219 85 A C 2.262 180.013 177.584 0.278 0.000 1.176 85 A CA 1.765 53.925 52.037 0.205 0.000 0.631 85 A CB -0.355 18.553 19.000 -0.154 0.000 0.814 85 A HN 0.652 nan 8.150 nan 0.000 0.446 86 S N -1.183 114.631 115.700 0.190 0.000 2.660 86 S HA 0.025 4.490 4.470 -0.008 0.000 0.223 86 S C 1.176 175.800 174.600 0.040 0.000 0.963 86 S CA 0.790 58.854 58.200 -0.227 0.000 0.932 86 S CB -0.118 62.713 63.200 -0.614 0.000 0.775 86 S HN 0.689 nan 8.310 nan 0.000 0.531 87 Q N -1.115 118.757 119.800 0.120 0.000 2.217 87 Q HA 0.244 4.580 4.340 -0.008 0.000 0.217 87 Q C 0.671 176.525 176.000 -0.243 0.000 0.844 87 Q CA -0.239 55.540 55.803 -0.041 0.000 0.957 87 Q CB -0.001 28.684 28.738 -0.087 0.000 1.127 87 Q HN 0.645 nan 8.270 nan 0.000 0.503 88 Y N 1.602 121.845 120.300 -0.095 0.000 2.274 88 Y HA -0.253 4.293 4.550 -0.008 0.000 0.290 88 Y C 2.427 178.278 175.900 -0.081 0.000 1.145 88 Y CA 1.757 59.807 58.100 -0.083 0.000 1.203 88 Y CB -0.033 38.425 38.460 -0.003 0.000 0.984 88 Y HN 0.168 nan 8.280 nan 0.000 0.533 89 S N -0.230 115.450 115.700 -0.033 0.000 2.419 89 S HA -0.210 4.255 4.470 -0.008 0.000 0.233 89 S C 1.481 176.108 174.600 0.046 0.000 1.016 89 S CA 1.273 59.477 58.200 0.006 0.000 0.974 89 S CB -1.352 62.003 63.200 0.259 0.000 0.786 89 S HN 0.566 nan 8.310 nan 0.000 0.492 90 F N 0.601 120.553 119.950 0.004 0.000 2.682 90 F HA 0.755 5.277 4.527 -0.008 0.000 0.308 90 F C 0.578 176.344 175.800 -0.058 0.000 1.093 90 F CA -1.163 56.828 58.000 -0.014 0.000 1.244 90 F CB -0.389 38.638 39.000 0.045 0.000 1.052 90 F HN 0.214 nan 8.300 nan 0.000 0.573 91 A N 1.486 124.005 122.820 -0.501 0.000 2.561 91 A HA 0.406 4.721 4.320 -0.008 0.000 0.251 91 A C 1.503 179.034 177.584 -0.088 0.000 1.062 91 A CA 0.869 52.737 52.037 -0.280 0.000 0.761 91 A CB -1.070 17.832 19.000 -0.162 0.000 0.986 91 A HN 1.536 nan 8.150 nan 0.000 0.510 92 G N 1.946 110.751 108.800 0.008 0.000 2.184 92 G HA2 -0.144 3.811 3.960 -0.008 0.000 0.206 92 G HA3 -0.144 3.811 3.960 -0.008 0.000 0.206 92 G C 0.515 175.388 174.900 -0.046 0.000 0.995 92 G CA 0.253 45.340 45.100 -0.021 0.000 0.651 92 G HN 1.037 nan 8.290 nan 0.000 0.511 93 S N -0.381 115.313 115.700 -0.009 0.000 2.671 93 S HA 0.650 5.115 4.470 -0.008 0.000 0.272 93 S C 0.907 175.459 174.600 -0.080 0.000 1.174 93 S CA 0.426 58.599 58.200 -0.045 0.000 1.004 93 S CB 1.284 64.426 63.200 -0.096 0.000 1.077 93 S HN 1.026 nan 8.310 nan 0.000 0.553 94 S N 0.862 116.525 115.700 -0.061 0.000 2.575 94 S HA 0.041 4.506 4.470 -0.008 0.000 0.295 94 S C 0.738 175.351 174.600 0.022 0.000 1.267 94 S CA -0.296 57.910 58.200 0.009 0.000 1.074 94 S CB -0.703 62.571 63.200 0.125 0.000 0.829 94 S HN 0.559 nan 8.310 nan 0.000 0.497 95 I N 0.962 121.538 120.570 0.010 0.000 4.009 95 I HA 0.408 4.573 4.170 -0.008 0.000 0.331 95 I C -0.525 175.577 176.117 -0.025 0.000 1.462 95 I CA -0.456 60.822 61.300 -0.037 0.000 1.117 95 I CB 0.210 38.106 38.000 -0.173 0.000 1.091 95 I HN 0.334 nan 8.210 nan 0.000 0.410 96 D N 3.604 124.021 120.400 0.028 0.000 2.558 96 D HA 0.509 5.145 4.640 -0.008 0.000 0.221 96 D C -0.700 175.636 176.300 0.060 0.000 1.143 96 D CA 0.322 54.337 54.000 0.024 0.000 1.010 96 D CB 1.365 42.176 40.800 0.018 0.000 1.068 96 D HN 0.200 nan 8.370 nan 0.000 0.511 97 L N 1.751 123.011 121.223 0.061 0.000 2.643 97 L HA 0.270 4.606 4.340 -0.008 0.000 0.256 97 L C -2.548 174.368 176.870 0.077 0.000 0.931 97 L CA -1.397 53.505 54.840 0.102 0.000 0.895 97 L CB 2.151 44.335 42.059 0.208 0.000 1.430 97 L HN -0.094 nan 8.230 nan 0.000 0.419 98 P HA 0.125 nan 4.420 nan 0.000 0.267 98 P C 0.671 178.031 177.300 0.099 0.000 1.200 98 P CA -0.304 62.830 63.100 0.056 0.000 0.772 98 P CB 0.525 32.256 31.700 0.052 0.000 0.855 99 L N 3.857 125.117 121.223 0.062 0.000 2.021 99 L HA -0.209 4.126 4.340 -0.008 0.000 0.215 99 L C 1.994 178.983 176.870 0.198 0.000 1.074 99 L CA 1.805 56.710 54.840 0.108 0.000 0.760 99 L CB -1.379 40.699 42.059 0.032 0.000 0.889 99 L HN 0.365 nan 8.230 nan 0.000 0.433 100 L N -0.357 120.944 121.223 0.130 0.000 2.021 100 L HA -0.279 4.056 4.340 -0.008 0.000 0.215 100 L C 2.415 179.361 176.870 0.127 0.000 1.074 100 L CA 2.147 57.062 54.840 0.126 0.000 0.760 100 L CB -0.669 41.449 42.059 0.097 0.000 0.889 100 L HN 0.431 nan 8.230 nan 0.000 0.433 101 E N -1.726 118.550 120.200 0.127 0.000 2.107 101 E HA -0.256 4.089 4.350 -0.008 0.000 0.191 101 E C 1.819 178.493 176.600 0.123 0.000 0.982 101 E CA 1.206 57.667 56.400 0.102 0.000 0.809 101 E CB -0.402 29.353 29.700 0.092 0.000 0.756 101 E HN 0.688 nan 8.360 nan 0.000 0.459 102 W N 1.761 123.072 121.300 0.018 0.000 2.318 102 W HA -0.214 4.441 4.660 -0.007 0.000 0.313 102 W C 1.751 178.232 176.519 -0.063 0.000 1.221 102 W CA 1.513 58.892 57.345 0.057 0.000 1.266 102 W CB -0.349 29.125 29.460 0.024 0.000 1.150 102 W HN -0.033 nan 8.180 nan 0.000 0.496 103 L N -0.631 120.530 121.223 -0.104 0.000 2.046 103 L HA -0.229 4.106 4.340 -0.008 0.000 0.208 103 L C 2.385 178.956 176.870 -0.497 0.000 1.077 103 L CA 1.883 56.396 54.840 -0.544 0.000 0.747 103 L CB -1.248 40.583 42.059 -0.379 0.000 0.896 103 L HN -0.087 nan 8.230 nan 0.000 0.432 104 T N -1.192 113.293 114.554 -0.116 0.000 2.942 104 T HA -0.142 4.203 4.350 -0.008 0.000 0.265 104 T C 1.925 176.586 174.700 -0.065 0.000 1.062 104 T CA 0.977 63.133 62.100 0.093 0.000 1.139 104 T CB 0.104 69.070 68.868 0.164 0.000 0.883 104 T HN 0.208 nan 8.240 nan 0.000 0.468 105 K N -0.821 119.432 120.400 -0.244 0.000 2.166 105 K HA 0.040 4.355 4.320 -0.008 0.000 0.201 105 K C 1.308 177.445 176.600 -0.771 0.000 1.052 105 K CA 0.870 56.881 56.287 -0.459 0.000 0.969 105 K CB 0.158 32.339 32.500 -0.531 0.000 0.761 105 K HN 0.323 nan 8.250 nan 0.000 0.459 106 Y N -0.514 119.358 120.300 -0.712 0.000 2.624 106 Y HA 0.098 4.644 4.550 -0.008 0.000 0.260 106 Y C 2.450 177.586 175.900 -1.273 0.000 1.090 106 Y CA 0.681 58.069 58.100 -1.188 0.000 1.347 106 Y CB -0.391 37.064 38.460 -1.675 0.000 1.349 106 Y HN -0.099 nan 8.280 nan 0.000 0.502 107 T N 1.182 115.056 114.554 -1.134 0.000 2.595 107 T HA -0.201 4.144 4.350 -0.008 0.000 0.264 107 T C 1.792 176.105 174.700 -0.646 0.000 1.058 107 T CA 2.129 63.717 62.100 -0.853 0.000 1.166 107 T CB -0.896 67.304 68.868 -1.114 0.000 0.863 107 T HN 0.169 nan 8.240 nan 0.000 0.415 108 F N 1.302 120.826 119.950 -0.710 0.000 2.102 108 F HA -0.027 4.495 4.527 -0.008 0.000 0.298 108 F C -0.434 174.727 175.800 -1.064 0.000 1.105 108 F CA 0.538 57.898 58.000 -1.068 0.000 1.239 108 F CB -1.497 36.670 39.000 -1.388 0.000 0.991 108 F HN 0.187 nan 8.300 nan 0.000 0.474 109 P HA -0.199 nan 4.420 nan 0.000 0.216 109 P C 1.284 178.513 177.300 -0.120 0.000 1.150 109 P CA 2.055 64.983 63.100 -0.286 0.000 0.837 109 P CB -0.175 31.402 31.700 -0.205 0.000 0.786 110 A N 0.088 122.836 122.820 -0.121 0.000 1.855 110 A HA -0.201 4.114 4.320 -0.008 0.000 0.215 110 A C 2.173 179.980 177.584 0.372 0.000 1.191 110 A CA 1.492 53.629 52.037 0.167 0.000 0.613 110 A CB -1.182 18.024 19.000 0.343 0.000 0.829 110 A HN 0.143 nan 8.150 nan 0.000 0.442 111 E N -1.390 118.893 120.200 0.139 0.000 2.106 111 E HA -0.225 4.121 4.350 -0.008 0.000 0.192 111 E C 1.877 178.706 176.600 0.381 0.000 0.984 111 E CA 1.310 57.800 56.400 0.150 0.000 0.806 111 E CB -0.289 29.285 29.700 -0.211 0.000 0.750 111 E HN 0.879 nan 8.360 nan 0.000 0.458 112 H N 1.006 120.099 119.070 0.039 0.000 2.421 112 H HA -0.025 4.527 4.556 -0.008 0.000 0.298 112 H C 2.037 177.569 175.328 0.339 0.000 1.087 112 H CA 1.354 57.617 56.048 0.359 0.000 1.330 112 H CB 0.140 30.036 29.762 0.224 0.000 1.388 112 H HN -0.108 nan 8.280 nan 0.000 0.526 113 R N -0.615 120.058 120.500 0.287 0.000 2.328 113 R HA -0.073 4.262 4.340 -0.008 0.000 0.207 113 R C 0.671 176.958 176.300 -0.021 0.000 1.056 113 R CA 0.665 56.753 56.100 -0.020 0.000 1.016 113 R CB -0.212 29.800 30.300 -0.480 0.000 0.872 113 R HN 0.345 nan 8.270 nan 0.000 0.471 114 F N 0.871 120.867 119.950 0.078 0.000 2.804 114 F HA -0.024 4.499 4.527 -0.008 0.000 0.303 114 F C 2.044 177.590 175.800 -0.424 0.000 1.154 114 F CA 0.277 58.295 58.000 0.031 0.000 1.401 114 F CB 0.222 39.368 39.000 0.244 0.000 1.106 114 F HN 0.197 nan 8.300 nan 0.000 0.568 115 Q N -0.306 119.171 119.800 -0.539 0.000 2.297 115 Q HA -0.138 4.197 4.340 -0.008 0.000 0.204 115 Q C 0.647 176.533 176.000 -0.190 0.000 0.962 115 Q CA 0.818 56.311 55.803 -0.516 0.000 0.879 115 Q CB -0.286 28.247 28.738 -0.340 0.000 0.947 115 Q HN 0.163 nan 8.270 nan 0.000 0.462 116 N N 1.012 119.633 118.700 -0.131 0.000 2.406 116 N HA 0.027 4.762 4.740 -0.008 0.000 0.251 116 N C 0.266 175.756 175.510 -0.034 0.000 1.069 116 N CA -0.143 52.869 53.050 -0.063 0.000 0.947 116 N CB 1.160 39.611 38.487 -0.060 0.000 1.111 116 N HN 0.180 nan 8.380 nan 0.000 0.497 117 I N 3.557 124.125 120.570 -0.004 0.000 2.454 117 I HA -0.203 3.962 4.170 -0.008 0.000 0.254 117 I C 1.308 177.430 176.117 0.008 0.000 1.156 117 I CA 1.390 62.706 61.300 0.027 0.000 1.433 117 I CB 0.061 38.089 38.000 0.047 0.000 1.082 117 I HN 0.519 nan 8.210 nan 0.000 0.432 118 D N -0.481 119.920 120.400 0.001 0.000 2.149 118 D HA -0.185 4.450 4.640 -0.008 0.000 0.201 118 D C 1.989 178.267 176.300 -0.037 0.000 0.972 118 D CA 1.054 55.050 54.000 -0.006 0.000 0.835 118 D CB -0.347 40.458 40.800 0.009 0.000 0.966 118 D HN 0.359 nan 8.370 nan 0.000 0.476 119 F N 2.092 121.909 119.950 -0.223 0.000 2.134 119 F HA -0.113 4.409 4.527 -0.008 0.000 0.299 119 F C 2.247 177.725 175.800 -0.538 0.000 1.097 119 F CA 1.257 59.039 58.000 -0.364 0.000 1.264 119 F CB -0.271 38.457 39.000 -0.452 0.000 1.001 119 F HN -0.086 nan 8.300 nan 0.000 0.479 120 A N -0.066 122.458 122.820 -0.494 0.000 1.883 120 A HA -0.272 4.043 4.320 -0.008 0.000 0.217 120 A C 2.178 179.624 177.584 -0.231 0.000 1.186 120 A CA 1.926 53.678 52.037 -0.474 0.000 0.624 120 A CB -1.102 17.938 19.000 0.067 0.000 0.822 120 A HN 0.560 nan 8.150 nan 0.000 0.444 121 E N -0.348 119.802 120.200 -0.084 0.000 2.058 121 E HA -0.196 4.149 4.350 -0.008 0.000 0.194 121 E C 2.130 178.689 176.600 -0.067 0.000 0.997 121 E CA 2.144 58.545 56.400 0.002 0.000 0.801 121 E CB -0.320 29.388 29.700 0.012 0.000 0.746 121 E HN 0.612 nan 8.360 nan 0.000 0.450 122 E N 0.347 120.441 120.200 -0.175 0.000 2.012 122 E HA -0.192 4.153 4.350 -0.008 0.000 0.197 122 E C 2.179 178.642 176.600 -0.227 0.000 1.007 122 E CA 1.914 58.199 56.400 -0.193 0.000 0.816 122 E CB -1.276 28.281 29.700 -0.238 0.000 0.762 122 E HN 0.202 nan 8.360 nan 0.000 0.451 123 V N -0.288 119.365 119.914 -0.435 0.000 2.287 123 V HA -0.249 3.866 4.120 -0.008 0.000 0.248 123 V C 2.580 178.627 176.094 -0.078 0.000 1.053 123 V CA 1.986 64.105 62.300 -0.301 0.000 1.027 123 V CB -0.802 30.739 31.823 -0.469 0.000 0.646 123 V HN 0.651 nan 8.190 nan 0.000 0.447 124 Y N 1.102 121.376 120.300 -0.044 0.000 2.242 124 Y HA -0.165 4.380 4.550 -0.008 0.000 0.291 124 Y C 2.845 178.661 175.900 -0.140 0.000 1.137 124 Y CA 1.349 59.404 58.100 -0.076 0.000 1.181 124 Y CB -1.553 36.898 38.460 -0.015 0.000 0.989 124 Y HN 0.239 nan 8.280 nan 0.000 0.527 125 T N -0.340 114.251 114.554 0.061 0.000 2.720 125 T HA -0.215 4.130 4.350 -0.008 0.000 0.268 125 T C 2.077 176.644 174.700 -0.222 0.000 1.037 125 T CA 1.727 63.812 62.100 -0.024 0.000 1.144 125 T CB -0.186 68.704 68.868 0.036 0.000 0.864 125 T HN 0.132 nan 8.240 nan 0.000 0.444 126 R N 0.141 120.547 120.500 -0.156 0.000 2.075 126 R HA 0.043 4.378 4.340 -0.008 0.000 0.232 126 R C 2.440 178.521 176.300 -0.364 0.000 1.126 126 R CA 0.743 56.732 56.100 -0.184 0.000 0.963 126 R CB -0.828 29.475 30.300 0.004 0.000 0.858 126 R HN 0.207 nan 8.270 nan 0.000 0.435 127 V N -0.221 119.435 119.914 -0.431 0.000 2.548 127 V HA -0.131 3.984 4.120 -0.008 0.000 0.249 127 V C 1.775 177.619 176.094 -0.416 0.000 1.055 127 V CA 1.326 63.201 62.300 -0.709 0.000 1.065 127 V CB 0.139 31.645 31.823 -0.527 0.000 0.681 127 V HN 0.145 nan 8.190 nan 0.000 0.462 128 V N 0.154 119.865 119.914 -0.337 0.000 2.323 128 V HA -0.194 3.921 4.120 -0.008 0.000 0.244 128 V C 2.588 178.448 176.094 -0.390 0.000 1.041 128 V CA 2.251 64.382 62.300 -0.281 0.000 1.025 128 V CB -0.751 30.914 31.823 -0.263 0.000 0.656 128 V HN 0.484 nan 8.190 nan 0.000 0.451 129 R N -0.106 120.001 120.500 -0.654 0.000 2.083 129 R HA -0.224 4.111 4.340 -0.008 0.000 0.237 129 R C 2.510 178.663 176.300 -0.245 0.000 1.137 129 R CA 1.926 57.641 56.100 -0.642 0.000 0.951 129 R CB -0.439 29.337 30.300 -0.873 0.000 0.851 129 R HN 0.286 nan 8.270 nan 0.000 0.434 130 R N 0.864 121.161 120.500 -0.340 0.000 2.081 130 R HA -0.106 4.230 4.340 -0.008 0.000 0.235 130 R C 2.225 178.371 176.300 -0.258 0.000 1.131 130 R CA 2.400 58.288 56.100 -0.354 0.000 0.960 130 R CB -0.779 29.170 30.300 -0.586 0.000 0.856 130 R HN 0.419 nan 8.270 nan 0.000 0.436 131 T N -1.646 112.790 114.554 -0.196 0.000 2.896 131 T HA -0.005 4.341 4.350 -0.008 0.000 0.263 131 T C 2.056 176.752 174.700 -0.007 0.000 1.050 131 T CA 0.998 63.063 62.100 -0.059 0.000 1.140 131 T CB -0.350 68.512 68.868 -0.011 0.000 0.877 131 T HN 0.189 nan 8.240 nan 0.000 0.457 132 L N 1.581 122.807 121.223 0.006 0.000 2.017 132 L HA -0.079 4.256 4.340 -0.008 0.000 0.208 132 L C 2.907 179.780 176.870 0.005 0.000 1.073 132 L CA 2.003 56.862 54.840 0.032 0.000 0.745 132 L CB -0.481 41.645 42.059 0.112 0.000 0.894 132 L HN 0.449 nan 8.230 nan 0.000 0.432 133 K N -0.872 119.558 120.400 0.051 0.000 2.515 133 K HA -0.106 4.209 4.320 -0.008 0.000 0.196 133 K C 0.989 177.602 176.600 0.021 0.000 1.038 133 K CA 1.144 57.435 56.287 0.006 0.000 0.967 133 K CB -0.168 32.390 32.500 0.096 0.000 0.780 133 K HN 0.366 nan 8.250 nan 0.000 0.483 134 N N 0.440 119.166 118.700 0.043 0.000 2.214 134 N HA 0.051 4.787 4.740 -0.008 0.000 0.214 134 N C 0.262 175.819 175.510 0.078 0.000 1.132 134 N CA 0.680 53.786 53.050 0.093 0.000 0.856 134 N CB 1.256 39.845 38.487 0.170 0.000 1.020 134 N HN 0.536 nan 8.380 nan 0.000 0.509 135 G N 0.861 109.685 108.800 0.040 0.000 2.176 135 G HA2 -0.248 3.707 3.960 -0.008 0.000 0.253 135 G HA3 -0.248 3.707 3.960 -0.008 0.000 0.253 135 G C 0.205 175.115 174.900 0.016 0.000 0.979 135 G CA 0.155 45.277 45.100 0.036 0.000 0.641 135 G HN 0.273 nan 8.290 nan 0.000 0.530 136 T N 2.165 116.725 114.554 0.010 0.000 2.775 136 T HA 0.403 4.748 4.350 -0.008 0.000 0.281 136 T C 1.810 176.496 174.700 -0.024 0.000 0.908 136 T CA 0.827 62.917 62.100 -0.017 0.000 1.123 136 T CB 0.826 69.682 68.868 -0.021 0.000 0.879 136 T HN 0.636 nan 8.240 nan 0.000 0.547 137 T N 0.081 114.614 114.554 -0.035 0.000 3.035 137 T HA 0.072 4.417 4.350 -0.008 0.000 0.259 137 T C 0.855 175.531 174.700 -0.039 0.000 1.078 137 T CA 0.150 62.231 62.100 -0.032 0.000 1.132 137 T CB 0.224 69.067 68.868 -0.042 0.000 0.900 137 T HN 0.442 nan 8.240 nan 0.000 0.480 138 T N 1.876 116.394 114.554 -0.059 0.000 2.841 138 T HA 0.736 5.081 4.350 -0.008 0.000 0.285 138 T C -1.081 173.546 174.700 -0.122 0.000 0.991 138 T CA -0.622 61.438 62.100 -0.067 0.000 0.966 138 T CB 1.642 70.486 68.868 -0.041 0.000 0.962 138 T HN 0.466 nan 8.240 nan 0.000 0.438 139 A N 1.432 124.135 122.820 -0.196 0.000 2.359 139 A HA 0.622 4.937 4.320 -0.008 0.000 0.303 139 A C -0.276 177.053 177.584 -0.426 0.000 1.066 139 A CA -0.656 51.111 52.037 -0.450 0.000 0.730 139 A CB 1.013 19.490 19.000 -0.871 0.000 1.211 139 A HN 0.929 nan 8.150 nan 0.000 0.439 140 C N 4.067 123.175 119.300 -0.320 0.000 2.176 140 C HA 0.625 5.080 4.460 -0.008 0.000 0.329 140 C C -0.663 174.227 174.990 -0.167 0.000 1.113 140 C CA -0.546 58.393 59.018 -0.132 0.000 1.562 140 C CB -2.211 25.465 27.740 -0.107 0.000 2.040 140 C HN 0.660 nan 8.230 nan 0.000 0.460 141 Y N 3.759 124.073 120.300 0.023 0.000 2.308 141 Y HA 0.456 5.002 4.550 -0.008 0.000 0.329 141 Y C 0.419 176.321 175.900 0.005 0.000 1.111 141 Y CA -0.492 57.601 58.100 -0.011 0.000 1.179 141 Y CB 0.670 39.106 38.460 -0.041 0.000 1.201 141 Y HN 0.523 nan 8.280 nan 0.000 0.483 142 F N 1.706 121.605 119.950 -0.085 0.000 2.396 142 F HA 0.472 4.995 4.527 -0.008 0.000 0.343 142 F C 0.675 176.493 175.800 0.030 0.000 1.104 142 F CA -0.259 57.688 58.000 -0.088 0.000 1.161 142 F CB 0.957 39.774 39.000 -0.305 0.000 1.146 142 F HN 0.637 nan 8.300 nan 0.000 0.522 143 A N 2.135 125.020 122.820 0.108 0.000 3.388 143 A HA 0.745 5.060 4.320 -0.008 0.000 0.200 143 A C 0.339 178.005 177.584 0.136 0.000 1.866 143 A CA 0.623 52.710 52.037 0.082 0.000 1.898 143 A CB 0.041 19.013 19.000 -0.047 0.000 1.383 143 A HN 0.658 nan 8.150 nan 0.000 0.410 144 T N -3.043 111.571 114.554 0.100 0.000 2.716 144 T HA 0.462 4.807 4.350 -0.008 0.000 0.286 144 T C 0.910 175.620 174.700 0.017 0.000 1.052 144 T CA 0.194 62.399 62.100 0.175 0.000 1.024 144 T CB 0.404 69.454 68.868 0.303 0.000 1.349 144 T HN 1.062 nan 8.240 nan 0.000 0.525 145 I N -1.492 119.001 120.570 -0.128 0.000 3.176 145 I HA 0.214 4.380 4.170 -0.008 0.000 0.275 145 I C 0.072 176.001 176.117 -0.314 0.000 1.298 145 I CA 0.098 61.203 61.300 -0.326 0.000 1.445 145 I CB -0.957 36.705 38.000 -0.564 0.000 1.075 145 I HN 0.480 nan 8.210 nan 0.000 0.482 146 H N 1.435 120.531 119.070 0.044 0.000 2.723 146 H HA 0.236 4.787 4.556 -0.008 0.000 0.294 146 H C 1.209 176.574 175.328 0.062 0.000 1.079 146 H CA -0.089 56.005 56.048 0.076 0.000 1.411 146 H CB 1.194 31.056 29.762 0.166 0.000 1.439 146 H HN -0.001 nan 8.280 nan 0.000 0.474 147 T N 2.030 116.682 114.554 0.163 0.000 2.674 147 T HA -0.162 4.183 4.350 -0.008 0.000 0.265 147 T C 1.239 176.111 174.700 0.286 0.000 1.039 147 T CA 1.581 63.797 62.100 0.192 0.000 1.150 147 T CB -0.063 68.929 68.868 0.208 0.000 0.864 147 T HN 0.625 nan 8.240 nan 0.000 0.427 148 D N 0.695 121.240 120.400 0.241 0.000 2.144 148 D HA -0.000 4.635 4.640 -0.008 0.000 0.200 148 D C 2.430 178.878 176.300 0.245 0.000 0.978 148 D CA 0.767 54.898 54.000 0.219 0.000 0.833 148 D CB -0.355 40.541 40.800 0.160 0.000 0.961 148 D HN 0.214 nan 8.370 nan 0.000 0.470 149 S N -0.234 115.640 115.700 0.289 0.000 2.371 149 S HA -0.070 4.395 4.470 -0.008 0.000 0.224 149 S C 2.117 176.957 174.600 0.400 0.000 1.029 149 S CA 0.740 59.165 58.200 0.375 0.000 0.978 149 S CB -0.058 63.422 63.200 0.466 0.000 0.833 149 S HN 0.158 nan 8.310 nan 0.000 0.466 150 S N 1.871 117.752 115.700 0.303 0.000 2.382 150 S HA 0.041 4.506 4.470 -0.008 0.000 0.228 150 S C 1.765 176.535 174.600 0.284 0.000 1.027 150 S CA 0.801 59.102 58.200 0.170 0.000 0.991 150 S CB -0.393 62.778 63.200 -0.050 0.000 0.823 150 S HN 0.363 nan 8.310 nan 0.000 0.469 151 L N 0.712 122.168 121.223 0.388 0.000 2.083 151 L HA -0.112 4.223 4.340 -0.008 0.000 0.209 151 L C 2.372 179.349 176.870 0.178 0.000 1.083 151 L CA 0.726 55.743 54.840 0.294 0.000 0.752 151 L CB -0.487 41.716 42.059 0.239 0.000 0.899 151 L HN 0.290 nan 8.230 nan 0.000 0.433 152 L N -0.192 121.138 121.223 0.178 0.000 2.042 152 L HA -0.229 4.106 4.340 -0.008 0.000 0.210 152 L C 2.339 179.241 176.870 0.053 0.000 1.076 152 L CA 1.584 56.513 54.840 0.149 0.000 0.749 152 L CB -0.520 41.674 42.059 0.226 0.000 0.893 152 L HN 0.131 nan 8.230 nan 0.000 0.432 153 L N 0.077 121.239 121.223 -0.102 0.000 1.990 153 L HA -0.173 4.162 4.340 -0.008 0.000 0.213 153 L C 2.538 179.269 176.870 -0.232 0.000 1.072 153 L CA 2.297 56.886 54.840 -0.419 0.000 0.755 153 L CB -1.310 40.164 42.059 -0.974 0.000 0.889 153 L HN 0.302 nan 8.230 nan 0.000 0.432 154 A N -0.890 121.850 122.820 -0.133 0.000 1.908 154 A HA -0.317 3.999 4.320 -0.008 0.000 0.218 154 A C 2.124 179.497 177.584 -0.351 0.000 1.181 154 A CA 2.065 53.994 52.037 -0.180 0.000 0.627 154 A CB -1.167 17.807 19.000 -0.043 0.000 0.818 154 A HN 0.617 nan 8.150 nan 0.000 0.445 155 D N -0.521 119.793 120.400 -0.143 0.000 2.144 155 D HA -0.104 4.531 4.640 -0.008 0.000 0.199 155 D C 1.706 177.945 176.300 -0.102 0.000 0.984 155 D CA 1.260 55.210 54.000 -0.084 0.000 0.834 155 D CB -0.162 40.699 40.800 0.102 0.000 0.955 155 D HN 0.516 nan 8.370 nan 0.000 0.465 156 I N 0.063 120.604 120.570 -0.048 0.000 2.286 156 I HA -0.200 3.965 4.170 -0.008 0.000 0.245 156 I C 2.455 178.635 176.117 0.106 0.000 1.104 156 I CA 1.461 62.793 61.300 0.052 0.000 1.397 156 I CB -0.571 37.496 38.000 0.112 0.000 1.072 156 I HN 0.197 nan 8.210 nan 0.000 0.417 157 T N -2.222 112.320 114.554 -0.020 0.000 2.833 157 T HA -0.246 4.099 4.350 -0.008 0.000 0.269 157 T C 1.462 176.145 174.700 -0.029 0.000 1.054 157 T CA 1.804 63.914 62.100 0.016 0.000 1.135 157 T CB -0.472 68.381 68.868 -0.024 0.000 0.869 157 T HN 0.388 nan 8.240 nan 0.000 0.466 158 D N 1.122 121.405 120.400 -0.194 0.000 2.162 158 D HA -0.055 4.580 4.640 -0.008 0.000 0.203 158 D C 2.195 178.440 176.300 -0.091 0.000 0.967 158 D CA 0.922 54.797 54.000 -0.207 0.000 0.840 158 D CB -0.252 40.264 40.800 -0.474 0.000 0.972 158 D HN 0.502 nan 8.370 nan 0.000 0.482 159 K N -0.753 119.577 120.400 -0.116 0.000 2.097 159 K HA -0.134 4.181 4.320 -0.008 0.000 0.206 159 K C 1.359 177.794 176.600 -0.275 0.000 1.049 159 K CA 1.061 57.224 56.287 -0.207 0.000 0.933 159 K CB -0.237 32.075 32.500 -0.314 0.000 0.717 159 K HN 0.220 nan 8.250 nan 0.000 0.442 160 F N -0.209 119.740 119.950 -0.002 0.000 2.743 160 F HA 0.203 4.725 4.527 -0.008 0.000 0.297 160 F C 1.385 177.218 175.800 0.055 0.000 1.131 160 F CA 0.661 58.693 58.000 0.054 0.000 1.426 160 F CB 0.838 39.878 39.000 0.065 0.000 1.116 160 F HN 0.339 nan 8.300 nan 0.000 0.583 161 G N 0.921 109.807 108.800 0.144 0.000 2.132 161 G HA2 -0.310 3.645 3.960 -0.008 0.000 0.234 161 G HA3 -0.310 3.645 3.960 -0.008 0.000 0.234 161 G C 0.133 175.080 174.900 0.077 0.000 0.989 161 G CA -0.088 45.064 45.100 0.086 0.000 0.676 161 G HN 0.388 nan 8.290 nan 0.000 0.522 162 Q N -0.023 119.833 119.800 0.092 0.000 2.288 162 Q HA 0.485 4.821 4.340 -0.008 0.000 0.254 162 Q C 0.816 176.821 176.000 0.008 0.000 0.932 162 Q CA -0.736 55.103 55.803 0.060 0.000 0.902 162 Q CB 0.514 29.309 28.738 0.095 0.000 1.203 162 Q HN 0.442 nan 8.270 nan 0.000 0.415 163 R N 1.784 122.274 120.500 -0.016 0.000 2.491 163 R HA 0.486 4.821 4.340 -0.008 0.000 0.283 163 R C -1.409 174.845 176.300 -0.077 0.000 1.072 163 R CA 0.426 56.489 56.100 -0.062 0.000 1.048 163 R CB 0.572 30.837 30.300 -0.058 0.000 0.983 163 R HN 0.666 nan 8.270 nan 0.000 0.450 164 A N 3.848 126.578 122.820 -0.150 0.000 2.605 164 A HA 0.507 4.822 4.320 -0.008 0.000 0.294 164 A C -1.779 175.632 177.584 -0.288 0.000 1.062 164 A CA -0.743 51.226 52.037 -0.112 0.000 0.682 164 A CB 0.900 19.932 19.000 0.054 0.000 1.278 164 A HN 0.572 nan 8.150 nan 0.000 0.410 165 F N 0.656 120.567 119.950 -0.066 0.000 2.443 165 F HA 0.625 5.147 4.527 -0.008 0.000 0.335 165 F C 0.173 176.004 175.800 0.051 0.000 1.104 165 F CA -0.483 57.494 58.000 -0.039 0.000 1.013 165 F CB 2.282 41.219 39.000 -0.106 0.000 1.136 165 F HN 0.297 nan 8.300 nan 0.000 0.470 166 V N 2.024 122.082 119.914 0.241 0.000 2.531 166 V HA 0.752 4.867 4.120 -0.008 0.000 0.301 166 V C -0.101 176.153 176.094 0.266 0.000 1.034 166 V CA -0.808 61.633 62.300 0.234 0.000 0.865 166 V CB 1.763 33.703 31.823 0.194 0.000 0.995 166 V HN 0.891 nan 8.190 nan 0.000 0.424 167 G N 3.439 112.271 108.800 0.053 0.000 2.675 167 G HA2 0.440 4.395 3.960 -0.008 0.000 0.297 167 G HA3 0.440 4.395 3.960 -0.008 0.000 0.297 167 G C -0.614 174.053 174.900 -0.390 0.000 1.399 167 G CA -0.560 44.458 45.100 -0.137 0.000 0.981 167 G HN 0.552 nan 8.290 nan 0.000 0.519 168 K N 3.338 123.258 120.400 -0.800 0.000 2.379 168 K HA 0.197 4.512 4.320 -0.008 0.000 0.284 168 K C 0.054 176.419 176.600 -0.391 0.000 1.044 168 K CA -0.220 55.618 56.287 -0.748 0.000 0.974 168 K CB 0.875 32.621 32.500 -1.256 0.000 0.962 168 K HN 0.161 nan 8.250 nan 0.000 0.474 169 V N 4.181 123.963 119.914 -0.221 0.000 2.881 169 V HA 0.084 4.199 4.120 -0.008 0.000 0.303 169 V C 0.134 176.183 176.094 -0.076 0.000 1.070 169 V CA -0.587 61.657 62.300 -0.094 0.000 1.074 169 V CB 1.098 32.986 31.823 0.109 0.000 1.012 169 V HN 0.849 nan 8.190 nan 0.000 0.482 170 C N 6.445 125.741 119.300 -0.006 0.000 2.346 170 C HA 0.782 5.237 4.460 -0.008 0.000 0.326 170 C C -0.174 174.846 174.990 0.050 0.000 1.224 170 C CA -0.744 58.274 59.018 -0.001 0.000 1.408 170 C CB -0.012 27.737 27.740 0.015 0.000 2.089 170 C HN 0.924 nan 8.230 nan 0.000 0.456 171 M N 2.230 121.831 119.600 0.002 0.000 2.322 171 M HA 0.470 4.946 4.480 -0.008 0.000 0.285 171 M C -0.977 175.314 176.300 -0.016 0.000 1.119 171 M CA -0.253 55.064 55.300 0.029 0.000 0.953 171 M CB 2.039 34.680 32.600 0.068 0.000 1.701 171 M HN 0.530 nan 8.290 nan 0.000 0.479 172 D N 2.777 123.185 120.400 0.012 0.000 2.479 172 D HA 0.376 5.012 4.640 -0.008 0.000 0.218 172 D C -0.455 175.846 176.300 0.002 0.000 1.177 172 D CA 0.061 54.059 54.000 -0.003 0.000 0.830 172 D CB 0.435 41.238 40.800 0.005 0.000 1.014 172 D HN 0.636 nan 8.370 nan 0.000 0.503 173 L N 0.152 121.384 121.223 0.016 0.000 2.410 173 L HA 0.529 4.864 4.340 -0.008 0.000 0.270 173 L C -0.859 176.023 176.870 0.021 0.000 0.983 173 L CA -0.746 54.106 54.840 0.019 0.000 0.822 173 L CB 2.042 44.122 42.059 0.034 0.000 1.285 173 L HN -0.159 nan 8.230 nan 0.000 0.409 174 N N 1.180 119.883 118.700 0.005 0.000 3.357 174 N HA 0.075 4.810 4.740 -0.008 0.000 0.206 174 N C -0.480 175.032 175.510 0.002 0.000 1.458 174 N CA -0.170 52.873 53.050 -0.013 0.000 0.776 174 N CB 0.888 39.309 38.487 -0.110 0.000 1.626 174 N HN 0.508 nan 8.380 nan 0.000 0.644 175 D N -0.135 120.287 120.400 0.036 0.000 2.234 175 D HA -0.070 4.565 4.640 -0.008 0.000 0.205 175 D C 1.756 178.085 176.300 0.049 0.000 0.962 175 D CA 1.512 55.532 54.000 0.033 0.000 0.855 175 D CB 0.294 41.117 40.800 0.038 0.000 0.951 175 D HN 0.709 nan 8.370 nan 0.000 0.500 176 T N -2.680 111.935 114.554 0.102 0.000 3.009 176 T HA -0.001 4.345 4.350 -0.008 0.000 0.258 176 T C 0.602 175.411 174.700 0.183 0.000 1.063 176 T CA 0.032 62.229 62.100 0.161 0.000 1.139 176 T CB -0.089 68.944 68.868 0.275 0.000 0.890 176 T HN 0.018 nan 8.240 nan 0.000 0.471 177 F N 2.008 121.918 119.950 -0.067 0.000 2.872 177 F HA 0.453 4.975 4.527 -0.008 0.000 0.365 177 F C -2.532 173.188 175.800 -0.133 0.000 1.296 177 F CA -2.360 55.574 58.000 -0.111 0.000 1.199 177 F CB 1.951 40.847 39.000 -0.174 0.000 1.687 177 F HN -0.081 nan 8.300 nan 0.000 0.604 178 P HA -0.135 nan 4.420 nan 0.000 0.222 178 P C 0.826 178.134 177.300 0.013 0.000 1.147 178 P CA 1.304 64.383 63.100 -0.034 0.000 0.790 178 P CB 0.298 31.958 31.700 -0.066 0.000 0.780 179 E N -2.317 117.892 120.200 0.014 0.000 2.358 179 E HA -0.104 4.241 4.350 -0.008 0.000 0.195 179 E C 0.325 177.159 176.600 0.390 0.000 1.010 179 E CA 0.461 56.946 56.400 0.142 0.000 0.856 179 E CB -0.559 29.158 29.700 0.028 0.000 0.795 179 E HN 0.311 nan 8.360 nan 0.000 0.504 180 Y N 2.313 122.807 120.300 0.324 0.000 2.751 180 Y HA 0.243 4.788 4.550 -0.008 0.000 0.333 180 Y C -0.324 175.581 175.900 0.008 0.000 1.122 180 Y CA -0.472 57.767 58.100 0.231 0.000 1.367 180 Y CB -0.470 38.073 38.460 0.138 0.000 1.242 180 Y HN -0.169 nan 8.280 nan 0.000 0.505 181 K N 2.192 122.448 120.400 -0.241 0.000 2.931 181 K HA 0.415 4.731 4.320 -0.008 0.000 0.292 181 K C -1.834 174.665 176.600 -0.169 0.000 1.077 181 K CA -1.058 55.082 56.287 -0.245 0.000 0.829 181 K CB 1.134 33.566 32.500 -0.114 0.000 1.488 181 K HN 0.359 nan 8.250 nan 0.000 0.358 182 E N 0.678 120.798 120.200 -0.133 0.000 2.281 182 E HA 0.341 4.686 4.350 -0.008 0.000 0.262 182 E C -0.790 175.784 176.600 -0.044 0.000 0.933 182 E CA -1.243 55.106 56.400 -0.084 0.000 0.809 182 E CB 1.921 31.569 29.700 -0.088 0.000 1.242 182 E HN 0.683 nan 8.360 nan 0.000 0.418 183 T N -1.650 112.889 114.554 -0.025 0.000 2.868 183 T HA 0.049 4.394 4.350 -0.008 0.000 0.292 183 T C 1.069 175.765 174.700 -0.007 0.000 1.028 183 T CA -0.394 61.699 62.100 -0.012 0.000 1.059 183 T CB 1.009 69.874 68.868 -0.004 0.000 0.991 183 T HN 0.376 nan 8.240 nan 0.000 0.531 184 T N 0.651 115.205 114.554 0.000 0.000 2.699 184 T HA -0.165 4.180 4.350 -0.008 0.000 0.268 184 T C 1.669 176.376 174.700 0.012 0.000 1.036 184 T CA 1.887 63.992 62.100 0.009 0.000 1.147 184 T CB -0.373 68.503 68.868 0.013 0.000 0.862 184 T HN 0.866 nan 8.240 nan 0.000 0.446 185 E N 0.709 120.915 120.200 0.010 0.000 2.107 185 E HA -0.152 4.193 4.350 -0.008 0.000 0.191 185 E C 2.294 178.902 176.600 0.014 0.000 0.982 185 E CA 0.901 57.309 56.400 0.014 0.000 0.809 185 E CB -0.052 29.656 29.700 0.013 0.000 0.756 185 E HN 0.638 nan 8.360 nan 0.000 0.459 186 E N 0.172 120.377 120.200 0.008 0.000 2.110 186 E HA -0.186 4.159 4.350 -0.008 0.000 0.193 186 E C 2.032 178.635 176.600 0.005 0.000 0.988 186 E CA 1.273 57.677 56.400 0.007 0.000 0.804 186 E CB -0.107 29.592 29.700 -0.001 0.000 0.745 186 E HN 0.117 nan 8.360 nan 0.000 0.458 187 S N 0.065 115.764 115.700 -0.002 0.000 2.355 187 S HA -0.104 4.361 4.470 -0.008 0.000 0.222 187 S C 2.019 176.628 174.600 0.015 0.000 1.031 187 S CA 1.081 59.278 58.200 -0.006 0.000 0.993 187 S CB -0.285 62.909 63.200 -0.010 0.000 0.859 187 S HN 0.352 nan 8.310 nan 0.000 0.453 188 I N 1.504 122.088 120.570 0.023 0.000 2.163 188 I HA -0.218 3.947 4.170 -0.008 0.000 0.243 188 I C 2.717 178.858 176.117 0.040 0.000 1.085 188 I CA 1.608 62.928 61.300 0.034 0.000 1.347 188 I CB -0.351 37.668 38.000 0.032 0.000 1.044 188 I HN 0.327 nan 8.210 nan 0.000 0.408 189 K N 0.633 121.054 120.400 0.035 0.000 2.057 189 K HA -0.182 4.134 4.320 -0.008 0.000 0.206 189 K C 2.004 178.637 176.600 0.055 0.000 1.050 189 K CA 1.302 57.613 56.287 0.041 0.000 0.935 189 K CB 0.060 32.581 32.500 0.034 0.000 0.715 189 K HN 0.216 nan 8.250 nan 0.000 0.439 190 E N 0.069 120.300 120.200 0.052 0.000 2.208 190 E HA -0.082 4.263 4.350 -0.008 0.000 0.193 190 E C 1.907 178.574 176.600 0.112 0.000 0.988 190 E CA 0.978 57.421 56.400 0.072 0.000 0.828 190 E CB -0.074 29.653 29.700 0.045 0.000 0.763 190 E HN 0.335 nan 8.360 nan 0.000 0.478 191 T N 1.602 116.210 114.554 0.090 0.000 2.777 191 T HA -0.106 4.239 4.350 -0.008 0.000 0.266 191 T C 1.612 176.412 174.700 0.167 0.000 1.040 191 T CA 0.918 63.097 62.100 0.133 0.000 1.141 191 T CB 0.007 68.923 68.868 0.081 0.000 0.868 191 T HN 0.137 nan 8.240 nan 0.000 0.444 192 E N 0.978 121.242 120.200 0.108 0.000 2.110 192 E HA -0.116 4.229 4.350 -0.008 0.000 0.193 192 E C 2.351 179.003 176.600 0.086 0.000 0.988 192 E CA 0.812 57.263 56.400 0.085 0.000 0.804 192 E CB -0.206 29.529 29.700 0.057 0.000 0.745 192 E HN 0.402 nan 8.360 nan 0.000 0.458 193 R N -0.008 120.552 120.500 0.100 0.000 2.092 193 R HA -0.133 4.203 4.340 -0.008 0.000 0.231 193 R C 2.320 178.689 176.300 0.114 0.000 1.119 193 R CA 1.017 57.172 56.100 0.091 0.000 0.970 193 R CB -0.314 30.042 30.300 0.093 0.000 0.864 193 R HN 0.122 nan 8.270 nan 0.000 0.440 194 F N 0.660 120.630 119.950 0.034 0.000 2.102 194 F HA -0.161 4.361 4.527 -0.008 0.000 0.298 194 F C 1.808 177.631 175.800 0.039 0.000 1.105 194 F CA 1.438 59.462 58.000 0.041 0.000 1.239 194 F CB -0.456 38.568 39.000 0.040 0.000 0.991 194 F HN -0.202 nan 8.300 nan 0.000 0.474 195 V N -0.165 119.725 119.914 -0.040 0.000 2.343 195 V HA -0.294 3.821 4.120 -0.008 0.000 0.247 195 V C 2.509 178.512 176.094 -0.152 0.000 1.051 195 V CA 2.151 64.368 62.300 -0.139 0.000 1.036 195 V CB -1.078 30.770 31.823 0.041 0.000 0.654 195 V HN 0.397 nan 8.190 nan 0.000 0.451 196 S N -0.598 115.058 115.700 -0.075 0.000 2.368 196 S HA -0.192 4.274 4.470 -0.008 0.000 0.224 196 S C 1.923 176.464 174.600 -0.098 0.000 1.029 196 S CA 1.453 59.615 58.200 -0.064 0.000 0.988 196 S CB -0.254 62.931 63.200 -0.024 0.000 0.838 196 S HN 0.685 nan 8.310 nan 0.000 0.462 197 E N 0.527 120.660 120.200 -0.111 0.000 2.152 197 E HA -0.022 4.323 4.350 -0.008 0.000 0.192 197 E C 2.056 178.552 176.600 -0.174 0.000 0.983 197 E CA 0.530 56.863 56.400 -0.112 0.000 0.818 197 E CB -0.109 29.558 29.700 -0.055 0.000 0.758 197 E HN 0.384 nan 8.360 nan 0.000 0.467 198 M N 0.515 119.945 119.600 -0.284 0.000 2.126 198 M HA -0.202 4.274 4.480 -0.008 0.000 0.259 198 M C 2.624 178.810 176.300 -0.190 0.000 1.073 198 M CA 1.246 56.388 55.300 -0.263 0.000 1.103 198 M CB -0.977 31.358 32.600 -0.442 0.000 1.284 198 M HN 0.146 nan 8.290 nan 0.000 0.420 199 L N -0.064 121.062 121.223 -0.161 0.000 2.051 199 L HA -0.253 4.082 4.340 -0.008 0.000 0.214 199 L C 2.406 179.187 176.870 -0.149 0.000 1.076 199 L CA 1.886 56.653 54.840 -0.121 0.000 0.758 199 L CB -2.064 39.946 42.059 -0.081 0.000 0.890 199 L HN 0.525 nan 8.230 nan 0.000 0.433 200 Q N -1.185 118.526 119.800 -0.148 0.000 2.376 200 Q HA -0.213 4.123 4.340 -0.008 0.000 0.211 200 Q C 2.281 178.153 176.000 -0.213 0.000 0.986 200 Q CA 1.041 56.757 55.803 -0.144 0.000 0.886 200 Q CB -0.162 28.508 28.738 -0.113 0.000 0.927 200 Q HN 0.516 nan 8.270 nan 0.000 0.457 201 K N 0.343 120.537 120.400 -0.344 0.000 2.296 201 K HA -0.055 4.260 4.320 -0.008 0.000 0.200 201 K C 0.577 176.843 176.600 -0.557 0.000 1.048 201 K CA 0.374 56.304 56.287 -0.595 0.000 0.966 201 K CB -0.060 31.714 32.500 -1.210 0.000 0.754 201 K HN 0.165 nan 8.250 nan 0.000 0.466 202 N N 0.136 118.620 118.700 -0.360 0.000 2.758 202 N HA -0.214 4.521 4.740 -0.008 0.000 0.248 202 N C -1.219 174.208 175.510 -0.137 0.000 1.076 202 N CA 0.359 53.292 53.050 -0.195 0.000 0.696 202 N CB -1.971 36.434 38.487 -0.136 0.000 0.979 202 N HN 0.231 nan 8.380 nan 0.000 0.550 203 Y N -0.180 120.091 120.300 -0.049 0.000 2.411 203 Y HA 0.068 4.614 4.550 -0.008 0.000 0.333 203 Y C 1.986 177.857 175.900 -0.049 0.000 1.186 203 Y CA 0.031 58.102 58.100 -0.049 0.000 1.381 203 Y CB 0.766 39.189 38.460 -0.062 0.000 1.273 203 Y HN 0.120 nan 8.280 nan 0.000 0.546 204 S N 1.983 117.768 115.700 0.141 0.000 2.387 204 S HA -0.108 4.357 4.470 -0.008 0.000 0.226 204 S C 1.142 175.753 174.600 0.019 0.000 1.026 204 S CA 1.113 59.348 58.200 0.059 0.000 0.972 204 S CB -0.057 63.172 63.200 0.048 0.000 0.814 204 S HN 0.702 nan 8.310 nan 0.000 0.477 205 R N -0.059 120.440 120.500 -0.002 0.000 2.544 205 R HA 0.340 4.675 4.340 -0.008 0.000 0.426 205 R C -1.097 175.114 176.300 -0.149 0.000 0.943 205 R CA -0.113 55.943 56.100 -0.072 0.000 1.162 205 R CB 0.034 30.304 30.300 -0.050 0.000 1.588 205 R HN 0.094 nan 8.270 nan 0.000 0.563 206 V N 1.494 121.331 119.914 -0.128 0.000 2.448 206 V HA 0.473 4.588 4.120 -0.008 0.000 0.295 206 V C -0.411 175.599 176.094 -0.141 0.000 1.025 206 V CA -0.667 61.520 62.300 -0.189 0.000 0.859 206 V CB 1.883 33.548 31.823 -0.264 0.000 0.988 206 V HN 0.182 nan 8.190 nan 0.000 0.431 207 K N 5.369 125.607 120.400 -0.271 0.000 2.375 207 K HA 0.613 4.928 4.320 -0.008 0.000 0.249 207 K C -2.838 173.749 176.600 -0.022 0.000 0.942 207 K CA -1.845 54.335 56.287 -0.177 0.000 0.806 207 K CB 3.010 35.318 32.500 -0.319 0.000 1.227 207 K HN 0.394 nan 8.250 nan 0.000 0.430 208 P HA 0.314 nan 4.420 nan 0.000 0.276 208 P C -0.977 176.498 177.300 0.291 0.000 1.252 208 P CA -0.396 62.806 63.100 0.170 0.000 0.802 208 P CB 1.132 32.844 31.700 0.021 0.000 1.035 209 I N 0.074 120.834 120.570 0.317 0.000 2.692 209 I HA 0.216 4.381 4.170 -0.008 0.000 0.293 209 I C -1.095 175.101 176.117 0.131 0.000 1.200 209 I CA -1.256 60.185 61.300 0.234 0.000 1.036 209 I CB 2.263 40.381 38.000 0.197 0.000 1.258 209 I HN -0.063 nan 8.210 nan 0.000 0.421 210 V N 5.971 125.939 119.914 0.090 0.000 2.521 210 V HA 0.237 4.353 4.120 -0.008 0.000 0.286 210 V C 0.224 176.291 176.094 -0.045 0.000 1.034 210 V CA 0.384 62.707 62.300 0.038 0.000 1.045 210 V CB 0.816 32.667 31.823 0.046 0.000 0.974 210 V HN 0.803 nan 8.190 nan 0.000 0.480 211 T N 7.419 121.915 114.554 -0.096 0.000 3.317 211 T HA 0.270 4.616 4.350 -0.008 0.000 0.361 211 T C -2.640 172.010 174.700 -0.084 0.000 1.499 211 T CA -0.930 61.038 62.100 -0.221 0.000 1.529 211 T CB 0.981 69.559 68.868 -0.483 0.000 0.997 211 T HN 0.484 nan 8.240 nan 0.000 0.624 212 P HA 0.247 nan 4.420 nan 0.000 0.271 212 P C 0.651 178.125 177.300 0.290 0.000 1.233 212 P CA 0.130 63.327 63.100 0.161 0.000 0.764 212 P CB 0.784 32.624 31.700 0.233 0.000 0.825 213 G N 3.217 112.198 108.800 0.302 0.000 2.516 213 G HA2 0.058 4.013 3.960 -0.008 0.000 0.276 213 G HA3 0.058 4.013 3.960 -0.008 0.000 0.276 213 G C -0.050 175.120 174.900 0.449 0.000 1.390 213 G CA -0.455 44.927 45.100 0.470 0.000 1.050 213 G HN 0.537 nan 8.290 nan 0.000 0.519 214 N N -0.031 118.939 118.700 0.450 0.000 2.448 214 N HA 0.441 5.176 4.740 -0.008 0.000 0.250 214 N C 0.208 175.892 175.510 0.290 0.000 1.136 214 N CA 0.555 53.820 53.050 0.358 0.000 0.953 214 N CB 0.030 38.698 38.487 0.301 0.000 1.251 214 N HN 1.145 nan 8.380 nan 0.000 0.502 215 G N 1.502 110.445 108.800 0.238 0.000 2.720 215 G HA2 -0.016 3.939 3.960 -0.008 0.000 0.207 215 G HA3 -0.016 3.939 3.960 -0.008 0.000 0.207 215 G C -1.403 173.585 174.900 0.145 0.000 1.068 215 G CA -0.436 44.767 45.100 0.172 0.000 1.077 215 G HN 0.441 nan 8.290 nan 0.000 0.597 216 V N 1.788 121.800 119.914 0.164 0.000 2.443 216 V HA 0.729 4.844 4.120 -0.008 0.000 0.293 216 V C 0.960 177.154 176.094 0.166 0.000 1.021 216 V CA -0.231 62.160 62.300 0.151 0.000 0.848 216 V CB 1.602 33.530 31.823 0.176 0.000 0.998 216 V HN 1.245 nan 8.190 nan 0.000 0.424 217 S N 2.771 118.529 115.700 0.096 0.000 2.589 217 S HA 0.143 4.609 4.470 -0.008 0.000 0.265 217 S C 1.093 175.765 174.600 0.119 0.000 1.342 217 S CA 0.265 58.496 58.200 0.052 0.000 1.005 217 S CB 1.022 64.223 63.200 0.003 0.000 0.909 217 S HN 0.848 nan 8.310 nan 0.000 0.555 218 E N 0.927 121.177 120.200 0.083 0.000 2.153 218 E HA -0.149 4.196 4.350 -0.008 0.000 0.194 218 E C 1.554 178.229 176.600 0.126 0.000 0.988 218 E CA 1.649 58.164 56.400 0.192 0.000 0.811 218 E CB -0.460 29.336 29.700 0.160 0.000 0.746 218 E HN 0.863 nan 8.360 nan 0.000 0.466 219 T N 1.279 115.879 114.554 0.076 0.000 2.777 219 T HA -0.151 4.194 4.350 -0.008 0.000 0.266 219 T C 1.719 176.459 174.700 0.067 0.000 1.040 219 T CA 0.993 63.132 62.100 0.064 0.000 1.141 219 T CB -0.187 68.705 68.868 0.040 0.000 0.868 219 T HN 0.121 nan 8.240 nan 0.000 0.444 220 L N 0.485 121.749 121.223 0.068 0.000 2.109 220 L HA 0.174 4.509 4.340 -0.008 0.000 0.207 220 L C 2.297 179.217 176.870 0.083 0.000 1.086 220 L CA 1.550 56.430 54.840 0.067 0.000 0.760 220 L CB -0.700 41.397 42.059 0.064 0.000 0.910 220 L HN 0.144 nan 8.230 nan 0.000 0.437 221 M N -0.314 119.346 119.600 0.101 0.000 2.065 221 M HA -0.094 4.381 4.480 -0.008 0.000 0.259 221 M C 2.123 178.479 176.300 0.093 0.000 1.071 221 M CA 2.232 57.593 55.300 0.102 0.000 1.109 221 M CB -1.179 31.469 32.600 0.080 0.000 1.313 221 M HN 0.275 nan 8.290 nan 0.000 0.408 222 G N -0.754 108.101 108.800 0.092 0.000 2.442 222 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.219 222 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.219 222 G C 1.436 176.377 174.900 0.067 0.000 1.141 222 G CA 0.943 46.093 45.100 0.083 0.000 0.763 222 G HN 0.488 nan 8.290 nan 0.000 0.554 223 E N 0.202 120.440 120.200 0.063 0.000 2.152 223 E HA 0.031 4.376 4.350 -0.008 0.000 0.192 223 E C 2.664 179.296 176.600 0.053 0.000 0.983 223 E CA 0.309 56.741 56.400 0.053 0.000 0.818 223 E CB -0.126 29.602 29.700 0.048 0.000 0.758 223 E HN 0.459 nan 8.360 nan 0.000 0.467 224 L N -0.043 121.217 121.223 0.062 0.000 2.131 224 L HA -0.006 4.329 4.340 -0.008 0.000 0.206 224 L C 2.513 179.416 176.870 0.055 0.000 1.087 224 L CA 0.991 55.868 54.840 0.061 0.000 0.767 224 L CB -0.751 41.350 42.059 0.071 0.000 0.917 224 L HN 0.151 nan 8.230 nan 0.000 0.441 225 G N 0.548 109.384 108.800 0.061 0.000 2.491 225 G HA2 -0.406 3.550 3.960 -0.008 0.000 0.218 225 G HA3 -0.406 3.550 3.960 -0.008 0.000 0.218 225 G C 1.339 176.261 174.900 0.037 0.000 1.180 225 G CA 1.428 46.557 45.100 0.050 0.000 0.774 225 G HN 0.393 nan 8.290 nan 0.000 0.562 226 N N 0.182 118.906 118.700 0.040 0.000 2.069 226 N HA -0.142 4.593 4.740 -0.008 0.000 0.191 226 N C 2.265 177.793 175.510 0.030 0.000 1.031 226 N CA 1.795 54.865 53.050 0.032 0.000 0.852 226 N CB -0.395 38.112 38.487 0.034 0.000 1.018 226 N HN 0.232 nan 8.380 nan 0.000 0.423 227 I N 0.414 121.005 120.570 0.036 0.000 2.163 227 I HA -0.181 3.984 4.170 -0.008 0.000 0.243 227 I C 2.563 178.700 176.117 0.034 0.000 1.085 227 I CA 1.222 62.545 61.300 0.038 0.000 1.347 227 I CB -1.944 36.086 38.000 0.050 0.000 1.044 227 I HN 0.520 nan 8.210 nan 0.000 0.408 228 A N -0.429 122.410 122.820 0.031 0.000 1.933 228 A HA -0.250 4.066 4.320 -0.008 0.000 0.218 228 A C 2.396 179.983 177.584 0.005 0.000 1.175 228 A CA 1.963 54.012 52.037 0.020 0.000 0.628 228 A CB -0.600 18.406 19.000 0.010 0.000 0.814 228 A HN 0.581 nan 8.150 nan 0.000 0.444 229 K N -0.529 119.875 120.400 0.006 0.000 2.031 229 K HA -0.136 4.179 4.320 -0.008 0.000 0.205 229 K C 2.211 178.811 176.600 0.001 0.000 1.049 229 K CA 1.914 58.200 56.287 -0.002 0.000 0.939 229 K CB -0.348 32.154 32.500 0.003 0.000 0.717 229 K HN 0.543 nan 8.250 nan 0.000 0.438 230 T N -0.921 113.639 114.554 0.009 0.000 3.023 230 T HA 0.027 4.372 4.350 -0.008 0.000 0.266 230 T C 1.565 176.271 174.700 0.010 0.000 1.093 230 T CA 0.420 62.525 62.100 0.010 0.000 1.129 230 T CB 0.043 68.919 68.868 0.013 0.000 0.899 230 T HN 0.165 nan 8.240 nan 0.000 0.491 231 R N 0.625 121.133 120.500 0.014 0.000 2.362 231 R HA 0.153 4.489 4.340 -0.008 0.000 0.227 231 R C 0.112 176.420 176.300 0.013 0.000 0.905 231 R CA 0.427 56.536 56.100 0.016 0.000 1.067 231 R CB -0.277 30.039 30.300 0.026 0.000 1.078 231 R HN 0.388 nan 8.270 nan 0.000 0.516 232 D N 1.392 121.793 120.400 0.001 0.000 2.803 232 D HA -0.167 4.468 4.640 -0.008 0.000 0.233 232 D C -1.105 175.188 176.300 -0.011 0.000 1.182 232 D CA 0.629 54.619 54.000 -0.016 0.000 0.726 232 D CB -0.987 39.804 40.800 -0.016 0.000 0.987 232 D HN 0.176 nan 8.370 nan 0.000 0.412 233 L N 1.230 122.451 121.223 -0.003 0.000 2.334 233 L HA 0.519 4.854 4.340 -0.008 0.000 0.272 233 L C 1.063 177.929 176.870 -0.008 0.000 1.020 233 L CA -1.226 53.641 54.840 0.045 0.000 0.812 233 L CB 1.351 43.460 42.059 0.083 0.000 1.264 233 L HN 0.151 nan 8.230 nan 0.000 0.439 234 H N 1.044 120.150 119.070 0.059 0.000 2.757 234 H HA 0.395 4.946 4.556 -0.008 0.000 0.370 234 H C -0.617 174.685 175.328 -0.044 0.000 1.172 234 H CA 0.735 56.774 56.048 -0.014 0.000 1.426 234 H CB 0.647 30.382 29.762 -0.045 0.000 1.438 234 H HN 0.299 nan 8.280 nan 0.000 0.612 235 I N 1.462 122.043 120.570 0.018 0.000 2.619 235 I HA 0.233 4.398 4.170 -0.008 0.000 0.292 235 I C -0.936 175.128 176.117 -0.088 0.000 1.100 235 I CA -0.684 60.590 61.300 -0.043 0.000 1.043 235 I CB 1.844 39.796 38.000 -0.080 0.000 1.239 235 I HN 0.598 nan 8.210 nan 0.000 0.420 236 Q N 4.712 124.453 119.800 -0.099 0.000 2.375 236 Q HA 0.855 5.190 4.340 -0.008 0.000 0.271 236 Q C -1.353 174.630 176.000 -0.028 0.000 1.074 236 Q CA -0.626 55.131 55.803 -0.077 0.000 0.808 236 Q CB 2.833 31.540 28.738 -0.052 0.000 1.327 236 Q HN 0.569 nan 8.270 nan 0.000 0.441 237 S N 0.303 116.007 115.700 0.007 0.000 2.661 237 S HA 0.428 4.894 4.470 -0.008 0.000 0.268 237 S C -1.864 172.716 174.600 -0.034 0.000 1.162 237 S CA -0.650 57.613 58.200 0.106 0.000 0.817 237 S CB 1.066 64.239 63.200 -0.044 0.000 1.141 237 S HN 0.771 nan 8.310 nan 0.000 0.477 238 H N 0.604 119.815 119.070 0.234 0.000 2.463 238 H HA 0.749 5.300 4.556 -0.008 0.000 0.332 238 H C -0.532 174.867 175.328 0.118 0.000 1.127 238 H CA -0.279 55.869 56.048 0.167 0.000 1.238 238 H CB 1.396 31.330 29.762 0.287 0.000 1.478 238 H HN 0.465 nan 8.280 nan 0.000 0.499 239 I N 0.938 121.557 120.570 0.081 0.000 2.607 239 I HA 0.125 4.291 4.170 -0.008 0.000 0.290 239 I C -0.450 175.491 176.117 -0.293 0.000 1.129 239 I CA -0.338 60.776 61.300 -0.310 0.000 1.042 239 I CB 1.343 39.250 38.000 -0.156 0.000 1.242 239 I HN 0.774 nan 8.210 nan 0.000 0.421 240 S N 3.635 118.986 115.700 -0.581 0.000 3.486 240 S HA -0.230 4.236 4.470 -0.008 0.000 0.371 240 S C 1.173 175.863 174.600 0.150 0.000 1.001 240 S CA 1.413 59.593 58.200 -0.033 0.000 1.164 240 S CB -1.238 61.977 63.200 0.025 0.000 0.911 240 S HN 0.916 nan 8.310 nan 0.000 0.472 241 E N 1.883 122.151 120.200 0.113 0.000 2.072 241 E HA -0.162 4.184 4.350 -0.008 0.000 0.191 241 E C 0.830 177.504 176.600 0.123 0.000 0.985 241 E CA 1.264 57.676 56.400 0.019 0.000 0.801 241 E CB 0.165 29.736 29.700 -0.214 0.000 0.750 241 E HN 0.930 nan 8.360 nan 0.000 0.452 242 N N -2.092 116.691 118.700 0.139 0.000 2.610 242 N HA 0.158 4.893 4.740 -0.008 0.000 0.264 242 N C 0.103 175.492 175.510 -0.201 0.000 1.348 242 N CA -0.729 52.354 53.050 0.054 0.000 0.819 242 N CB 0.891 39.363 38.487 -0.026 0.000 1.521 242 N HN -0.138 nan 8.380 nan 0.000 0.497 243 R N -0.201 120.031 120.500 -0.447 0.000 2.096 243 R HA -0.082 4.254 4.340 -0.008 0.000 0.235 243 R C 0.559 176.739 176.300 -0.200 0.000 1.127 243 R CA 1.714 57.528 56.100 -0.477 0.000 0.968 243 R CB -0.229 29.799 30.300 -0.452 0.000 0.861 243 R HN 0.570 nan 8.270 nan 0.000 0.440 244 D N 0.358 120.685 120.400 -0.121 0.000 2.117 244 D HA -0.168 4.467 4.640 -0.008 0.000 0.198 244 D C 1.776 178.065 176.300 -0.019 0.000 0.982 244 D CA 1.158 55.124 54.000 -0.056 0.000 0.828 244 D CB -0.112 40.668 40.800 -0.033 0.000 0.967 244 D HN 0.176 nan 8.370 nan 0.000 0.464 245 E N 0.600 120.807 120.200 0.012 0.000 2.150 245 E HA -0.096 4.249 4.350 -0.008 0.000 0.193 245 E C 1.933 178.584 176.600 0.086 0.000 0.985 245 E CA 0.486 56.935 56.400 0.081 0.000 0.814 245 E CB -0.078 29.717 29.700 0.158 0.000 0.752 245 E HN 0.007 nan 8.360 nan 0.000 0.466 246 V N 1.143 121.106 119.914 0.082 0.000 2.358 246 V HA -0.189 3.927 4.120 -0.008 0.000 0.246 246 V C 2.167 178.253 176.094 -0.013 0.000 1.047 246 V CA 1.983 64.334 62.300 0.084 0.000 1.035 246 V CB -0.473 31.377 31.823 0.044 0.000 0.658 246 V HN 0.261 nan 8.190 nan 0.000 0.452 247 E N 0.386 120.567 120.200 -0.032 0.000 2.106 247 E HA -0.121 4.224 4.350 -0.008 0.000 0.192 247 E C 2.361 178.944 176.600 -0.028 0.000 0.984 247 E CA 1.400 57.782 56.400 -0.030 0.000 0.806 247 E CB -0.600 29.080 29.700 -0.034 0.000 0.750 247 E HN 0.553 nan 8.360 nan 0.000 0.458 248 A N 0.956 123.760 122.820 -0.027 0.000 1.908 248 A HA -0.145 4.171 4.320 -0.008 0.000 0.218 248 A C 2.556 180.118 177.584 -0.037 0.000 1.181 248 A CA 1.532 53.557 52.037 -0.021 0.000 0.627 248 A CB -0.563 18.438 19.000 0.001 0.000 0.818 248 A HN 0.151 nan 8.150 nan 0.000 0.445 249 V N -0.069 119.776 119.914 -0.115 0.000 2.719 249 V HA -0.122 3.994 4.120 -0.008 0.000 0.252 249 V C 3.108 179.177 176.094 -0.041 0.000 1.065 249 V CA 2.213 64.413 62.300 -0.166 0.000 1.086 249 V CB -0.962 30.439 31.823 -0.704 0.000 0.700 249 V HN 0.724 nan 8.190 nan 0.000 0.467 250 K N 0.458 120.833 120.400 -0.043 0.000 2.097 250 K HA -0.198 4.117 4.320 -0.008 0.000 0.205 250 K C 1.799 178.419 176.600 0.033 0.000 1.050 250 K CA 1.849 58.145 56.287 0.014 0.000 0.938 250 K CB -0.810 31.696 32.500 0.011 0.000 0.718 250 K HN 0.578 nan 8.250 nan 0.000 0.442 251 N N 0.141 118.846 118.700 0.008 0.000 2.135 251 N HA -0.048 4.688 4.740 -0.008 0.000 0.186 251 N C 1.639 177.132 175.510 -0.028 0.000 1.027 251 N CA 1.301 54.348 53.050 -0.005 0.000 0.849 251 N CB -0.273 38.206 38.487 -0.014 0.000 1.002 251 N HN 0.311 nan 8.380 nan 0.000 0.425 252 L N -0.520 120.675 121.223 -0.047 0.000 2.240 252 L HA 0.033 4.368 4.340 -0.008 0.000 0.211 252 L C -0.201 176.431 176.870 -0.397 0.000 1.106 252 L CA 1.349 56.066 54.840 -0.205 0.000 0.793 252 L CB -0.171 41.759 42.059 -0.216 0.000 0.927 252 L HN 0.116 nan 8.230 nan 0.000 0.446 253 Y N -0.258 120.005 120.300 -0.061 0.000 2.480 253 Y HA 0.363 4.908 4.550 -0.008 0.000 0.356 253 Y C -1.618 174.353 175.900 0.119 0.000 0.922 253 Y CA -1.991 56.112 58.100 0.005 0.000 1.146 253 Y CB -0.057 38.281 38.460 -0.204 0.000 1.185 253 Y HN 0.093 nan 8.280 nan 0.000 0.624 254 P HA -0.177 nan 4.420 nan 0.000 0.220 254 P C 1.738 179.119 177.300 0.135 0.000 1.148 254 P CA 1.431 64.601 63.100 0.118 0.000 0.803 254 P CB 0.412 32.144 31.700 0.053 0.000 0.782 255 S N -1.938 113.858 115.700 0.160 0.000 2.547 255 S HA -0.080 4.386 4.470 -0.008 0.000 0.235 255 S C 0.411 174.990 174.600 -0.035 0.000 0.980 255 S CA -0.003 58.221 58.200 0.041 0.000 0.941 255 S CB -0.904 62.280 63.200 -0.027 0.000 0.763 255 S HN -0.004 nan 8.310 nan 0.000 0.532 256 Y N 1.981 122.317 120.300 0.060 0.000 2.361 256 Y HA 0.415 4.960 4.550 -0.008 0.000 0.332 256 Y C 1.243 177.163 175.900 0.034 0.000 1.101 256 Y CA -1.142 56.983 58.100 0.042 0.000 1.137 256 Y CB 1.403 39.880 38.460 0.027 0.000 1.207 256 Y HN 0.121 nan 8.280 nan 0.000 0.463 257 K N 0.490 120.987 120.400 0.161 0.000 2.148 257 K HA -0.031 4.284 4.320 -0.008 0.000 0.204 257 K C -0.406 176.267 176.600 0.122 0.000 1.050 257 K CA 1.416 57.770 56.287 0.112 0.000 0.942 257 K CB -0.099 32.450 32.500 0.082 0.000 0.724 257 K HN 0.755 nan 8.250 nan 0.000 0.446 258 N N -2.794 115.996 118.700 0.149 0.000 3.116 258 N HA -0.023 4.712 4.740 -0.008 0.000 0.244 258 N C -0.192 175.405 175.510 0.145 0.000 1.485 258 N CA -0.897 52.239 53.050 0.143 0.000 0.884 258 N CB -0.056 38.522 38.487 0.152 0.000 1.415 258 N HN -0.157 nan 8.380 nan 0.000 0.524 259 Y N 0.634 120.943 120.300 0.015 0.000 2.151 259 Y HA -0.186 4.360 4.550 -0.008 0.000 0.284 259 Y C 1.966 177.863 175.900 -0.006 0.000 1.166 259 Y CA 2.558 60.629 58.100 -0.050 0.000 1.163 259 Y CB -0.760 37.725 38.460 0.041 0.000 0.974 259 Y HN 0.718 nan 8.280 nan 0.000 0.511 260 T N -1.546 113.203 114.554 0.326 0.000 2.788 260 T HA -0.200 4.145 4.350 -0.008 0.000 0.268 260 T C 2.237 177.057 174.700 0.201 0.000 1.044 260 T CA 1.575 63.859 62.100 0.306 0.000 1.139 260 T CB -0.538 68.515 68.868 0.308 0.000 0.867 260 T HN 0.396 nan 8.240 nan 0.000 0.454 261 S N 0.604 116.404 115.700 0.167 0.000 2.402 261 S HA -0.079 4.386 4.470 -0.008 0.000 0.229 261 S C 2.162 176.865 174.600 0.172 0.000 1.021 261 S CA 0.775 59.083 58.200 0.180 0.000 0.974 261 S CB -0.506 62.825 63.200 0.218 0.000 0.800 261 S HN 0.289 nan 8.310 nan 0.000 0.484 262 V N 0.886 120.747 119.914 -0.089 0.000 2.332 262 V HA -0.168 3.947 4.120 -0.008 0.000 0.248 262 V C 2.188 178.058 176.094 -0.374 0.000 1.055 262 V CA 2.040 63.961 62.300 -0.632 0.000 1.038 262 V CB -0.956 30.209 31.823 -1.098 0.000 0.651 262 V HN 0.552 nan 8.190 nan 0.000 0.450 263 Y N 0.194 120.438 120.300 -0.094 0.000 2.176 263 Y HA -0.117 4.428 4.550 -0.008 0.000 0.291 263 Y C 2.427 178.307 175.900 -0.033 0.000 1.122 263 Y CA 1.385 59.452 58.100 -0.054 0.000 1.128 263 Y CB -0.807 37.633 38.460 -0.033 0.000 1.005 263 Y HN 0.323 nan 8.280 nan 0.000 0.509 264 D N 0.108 120.597 120.400 0.148 0.000 2.104 264 D HA -0.163 4.473 4.640 -0.008 0.000 0.194 264 D C 1.709 178.059 176.300 0.084 0.000 0.994 264 D CA 1.418 55.459 54.000 0.068 0.000 0.830 264 D CB 0.061 40.888 40.800 0.045 0.000 0.959 264 D HN -0.041 nan 8.370 nan 0.000 0.452 265 K N 0.079 120.561 120.400 0.135 0.000 2.442 265 K HA 0.014 4.329 4.320 -0.008 0.000 0.198 265 K C 0.695 177.383 176.600 0.147 0.000 1.042 265 K CA 0.342 56.721 56.287 0.154 0.000 0.958 265 K CB -0.096 32.549 32.500 0.242 0.000 0.766 265 K HN 0.268 nan 8.250 nan 0.000 0.474 266 N N 1.224 120.001 118.700 0.128 0.000 2.275 266 N HA 0.027 4.763 4.740 -0.008 0.000 0.236 266 N C -0.564 174.997 175.510 0.084 0.000 1.154 266 N CA -0.051 53.063 53.050 0.107 0.000 0.866 266 N CB 0.490 39.030 38.487 0.089 0.000 1.093 266 N HN 0.051 nan 8.380 nan 0.000 0.515 267 N N 0.160 118.899 118.700 0.064 0.000 2.800 267 N HA -0.169 4.566 4.740 -0.008 0.000 0.250 267 N C 0.330 175.854 175.510 0.023 0.000 1.078 267 N CA 0.501 53.571 53.050 0.035 0.000 0.804 267 N CB -1.353 37.153 38.487 0.032 0.000 1.135 267 N HN 0.375 nan 8.380 nan 0.000 0.565 268 L N -0.719 120.532 121.223 0.046 0.000 2.693 268 L HA 0.251 4.587 4.340 -0.008 0.000 0.235 268 L C 0.335 177.158 176.870 -0.078 0.000 1.127 268 L CA -0.084 54.768 54.840 0.020 0.000 0.914 268 L CB 0.380 42.522 42.059 0.137 0.000 1.193 268 L HN -0.012 nan 8.230 nan 0.000 0.502 269 L N 1.412 122.587 121.223 -0.080 0.000 2.335 269 L HA 0.373 4.708 4.340 -0.008 0.000 0.268 269 L C 0.240 177.004 176.870 -0.178 0.000 1.037 269 L CA 0.129 54.851 54.840 -0.196 0.000 0.895 269 L CB 0.813 42.740 42.059 -0.220 0.000 1.266 269 L HN 0.046 nan 8.230 nan 0.000 0.439 270 T N -0.675 113.774 114.554 -0.175 0.000 2.858 270 T HA 0.378 4.723 4.350 -0.008 0.000 0.285 270 T C 0.808 175.421 174.700 -0.146 0.000 1.052 270 T CA -0.280 61.737 62.100 -0.139 0.000 1.009 270 T CB 1.044 69.843 68.868 -0.115 0.000 1.241 270 T HN 0.399 nan 8.240 nan 0.000 0.542 271 N N -0.516 118.110 118.700 -0.124 0.000 2.521 271 N HA 0.037 4.772 4.740 -0.008 0.000 0.188 271 N C 0.551 175.990 175.510 -0.120 0.000 1.146 271 N CA 0.120 53.103 53.050 -0.110 0.000 0.893 271 N CB -0.245 38.186 38.487 -0.093 0.000 0.975 271 N HN 0.645 nan 8.380 nan 0.000 0.451 272 K N -0.581 119.718 120.400 -0.167 0.000 2.537 272 K HA 0.184 4.500 4.320 -0.008 0.000 0.206 272 K C -0.540 175.979 176.600 -0.135 0.000 1.041 272 K CA -0.142 55.996 56.287 -0.247 0.000 1.090 272 K CB 0.761 32.938 32.500 -0.539 0.000 0.833 272 K HN 0.050 nan 8.250 nan 0.000 0.493 273 T N 1.028 115.510 114.554 -0.119 0.000 2.795 273 T HA 0.264 4.609 4.350 -0.008 0.000 0.282 273 T C -0.889 173.754 174.700 -0.094 0.000 0.980 273 T CA -0.411 61.614 62.100 -0.126 0.000 1.012 273 T CB 2.158 70.911 68.868 -0.192 0.000 0.936 273 T HN -0.117 nan 8.240 nan 0.000 0.457 274 V N 5.363 125.218 119.914 -0.098 0.000 2.604 274 V HA 0.689 4.804 4.120 -0.008 0.000 0.305 274 V C -1.221 174.822 176.094 -0.084 0.000 1.043 274 V CA -0.867 61.389 62.300 -0.073 0.000 0.888 274 V CB 1.659 33.420 31.823 -0.104 0.000 0.995 274 V HN 0.770 nan 8.190 nan 0.000 0.429 275 M N 5.580 125.156 119.600 -0.041 0.000 2.197 275 M HA 0.574 5.049 4.480 -0.008 0.000 0.301 275 M C -0.096 176.101 176.300 -0.173 0.000 0.987 275 M CA -0.317 54.939 55.300 -0.075 0.000 0.921 275 M CB 1.411 34.075 32.600 0.107 0.000 1.569 275 M HN 0.783 nan 8.290 nan 0.000 0.431 276 A N 2.662 125.265 122.820 -0.361 0.000 2.340 276 A HA 0.645 4.960 4.320 -0.008 0.000 0.268 276 A C 0.580 177.904 177.584 -0.433 0.000 1.100 276 A CA 0.360 51.988 52.037 -0.683 0.000 0.803 276 A CB 0.178 18.219 19.000 -1.598 0.000 1.043 276 A HN 1.039 nan 8.150 nan 0.000 0.488 277 H N 0.642 119.609 119.070 -0.170 0.000 4.171 277 H HA -0.265 4.286 4.556 -0.008 0.000 0.087 277 H C 1.483 176.747 175.328 -0.108 0.000 0.623 277 H CA 1.683 57.678 56.048 -0.089 0.000 1.210 277 H CB -1.745 27.988 29.762 -0.049 0.000 1.156 277 H HN 2.367 nan 8.280 nan 0.000 0.853 278 G N -0.099 108.705 108.800 0.007 0.000 2.155 278 G HA2 -0.364 3.591 3.960 -0.008 0.000 0.257 278 G HA3 -0.364 3.591 3.960 -0.008 0.000 0.257 278 G C 1.284 176.103 174.900 -0.136 0.000 0.983 278 G CA 1.382 46.405 45.100 -0.128 0.000 0.676 278 G HN 0.766 nan 8.290 nan 0.000 0.528 279 C N -1.419 117.813 119.300 -0.115 0.000 2.391 279 C HA -0.077 4.378 4.460 -0.008 0.000 0.276 279 C C 1.895 176.568 174.990 -0.528 0.000 1.217 279 C CA 1.599 60.415 59.018 -0.336 0.000 1.766 279 C CB -1.052 26.418 27.740 -0.450 0.000 2.046 279 C HN 0.631 nan 8.230 nan 0.000 0.475 280 Y N 0.071 120.344 120.300 -0.046 0.000 2.658 280 Y HA 0.446 4.991 4.550 -0.008 0.000 0.276 280 Y C 0.779 176.661 175.900 -0.029 0.000 1.167 280 Y CA -0.493 57.592 58.100 -0.026 0.000 1.230 280 Y CB -0.385 38.075 38.460 0.001 0.000 1.144 280 Y HN 0.190 nan 8.280 nan 0.000 0.529 281 L N 1.191 122.410 121.223 -0.008 0.000 2.485 281 L HA 0.069 4.404 4.340 -0.008 0.000 0.275 281 L C 0.956 177.799 176.870 -0.045 0.000 1.207 281 L CA -0.099 54.712 54.840 -0.047 0.000 0.855 281 L CB 0.529 42.470 42.059 -0.197 0.000 1.114 281 L HN 0.251 nan 8.230 nan 0.000 0.485 282 S N 1.816 117.508 115.700 -0.014 0.000 2.669 282 S HA 0.441 4.906 4.470 -0.008 0.000 0.270 282 S C 1.042 175.580 174.600 -0.102 0.000 1.225 282 S CA -0.235 57.951 58.200 -0.024 0.000 0.991 282 S CB 1.642 64.858 63.200 0.027 0.000 0.987 282 S HN 0.679 nan 8.310 nan 0.000 0.552 283 A N 0.874 123.636 122.820 -0.096 0.000 1.908 283 A HA -0.099 4.217 4.320 -0.008 0.000 0.218 283 A C 1.969 179.496 177.584 -0.095 0.000 1.181 283 A CA 2.018 53.950 52.037 -0.175 0.000 0.627 283 A CB -1.296 17.731 19.000 0.044 0.000 0.818 283 A HN 0.892 nan 8.150 nan 0.000 0.445 284 E N 0.064 120.272 120.200 0.013 0.000 2.072 284 E HA -0.123 4.222 4.350 -0.008 0.000 0.191 284 E C 1.909 178.551 176.600 0.070 0.000 0.985 284 E CA 1.385 57.822 56.400 0.062 0.000 0.801 284 E CB -0.295 29.446 29.700 0.068 0.000 0.750 284 E HN 0.763 nan 8.360 nan 0.000 0.452 285 E N 0.226 120.461 120.200 0.058 0.000 2.110 285 E HA -0.152 4.193 4.350 -0.008 0.000 0.193 285 E C 1.968 178.658 176.600 0.151 0.000 0.988 285 E CA 0.737 57.212 56.400 0.126 0.000 0.804 285 E CB -0.127 29.645 29.700 0.120 0.000 0.745 285 E HN 0.239 nan 8.360 nan 0.000 0.458 286 L N 0.689 121.877 121.223 -0.058 0.000 2.093 286 L HA -0.175 4.160 4.340 -0.008 0.000 0.208 286 L C 1.954 178.886 176.870 0.105 0.000 1.085 286 L CA 1.091 55.856 54.840 -0.126 0.000 0.755 286 L CB -0.474 41.267 42.059 -0.530 0.000 0.904 286 L HN 0.157 nan 8.230 nan 0.000 0.435 287 N N -0.495 118.290 118.700 0.143 0.000 2.104 287 N HA -0.176 4.559 4.740 -0.008 0.000 0.190 287 N C 1.841 177.489 175.510 0.230 0.000 1.024 287 N CA 1.134 54.331 53.050 0.246 0.000 0.853 287 N CB -0.078 38.532 38.487 0.206 0.000 1.008 287 N HN 0.044 nan 8.380 nan 0.000 0.424 288 V N 0.633 120.663 119.914 0.194 0.000 2.295 288 V HA -0.227 3.888 4.120 -0.008 0.000 0.246 288 V C 1.720 177.893 176.094 0.133 0.000 1.049 288 V CA 1.572 63.959 62.300 0.144 0.000 1.024 288 V CB -0.703 31.197 31.823 0.129 0.000 0.648 288 V HN 0.219 nan 8.190 nan 0.000 0.447 289 F N 0.251 120.225 119.950 0.039 0.000 2.091 289 F HA -0.234 4.289 4.527 -0.007 0.000 0.299 289 F C 2.511 178.334 175.800 0.039 0.000 1.103 289 F CA 2.313 60.325 58.000 0.021 0.000 1.228 289 F CB -0.760 38.242 39.000 0.004 0.000 0.984 289 F HN 0.301 nan 8.300 nan 0.000 0.477 290 H N 0.049 119.228 119.070 0.181 0.000 2.293 290 H HA -0.134 4.418 4.556 -0.008 0.000 0.300 290 H C 2.199 177.553 175.328 0.042 0.000 1.082 290 H CA 2.159 58.264 56.048 0.096 0.000 1.308 290 H CB -0.265 29.553 29.762 0.094 0.000 1.375 290 H HN 0.037 nan 8.280 nan 0.000 0.495 291 E N 0.430 120.561 120.200 -0.116 0.000 2.070 291 E HA -0.174 4.171 4.350 -0.008 0.000 0.197 291 E C 2.301 178.801 176.600 -0.167 0.000 1.004 291 E CA 1.100 57.394 56.400 -0.176 0.000 0.805 291 E CB -0.073 29.609 29.700 -0.030 0.000 0.744 291 E HN 0.477 nan 8.360 nan 0.000 0.451 292 R N -0.864 119.564 120.500 -0.121 0.000 2.193 292 R HA 0.006 4.341 4.340 -0.008 0.000 0.213 292 R C 1.500 177.718 176.300 -0.136 0.000 1.055 292 R CA 0.861 56.883 56.100 -0.130 0.000 0.995 292 R CB -0.363 29.842 30.300 -0.159 0.000 0.893 292 R HN 0.347 nan 8.270 nan 0.000 0.459 293 G N 0.373 109.096 108.800 -0.129 0.000 2.137 293 G HA2 -0.271 3.685 3.960 -0.008 0.000 0.237 293 G HA3 -0.271 3.685 3.960 -0.008 0.000 0.237 293 G C 0.222 175.083 174.900 -0.065 0.000 1.002 293 G CA 0.252 45.295 45.100 -0.095 0.000 0.702 293 G HN 0.616 nan 8.290 nan 0.000 0.515 294 A N -0.242 122.522 122.820 -0.093 0.000 2.371 294 A HA 0.806 5.121 4.320 -0.008 0.000 0.257 294 A C 0.791 178.461 177.584 0.142 0.000 1.089 294 A CA 0.870 52.846 52.037 -0.102 0.000 0.794 294 A CB 0.695 19.419 19.000 -0.460 0.000 1.029 294 A HN 1.010 nan 8.150 nan 0.000 0.488 295 S N -0.030 115.749 115.700 0.131 0.000 2.681 295 S HA 0.693 5.159 4.470 -0.008 0.000 0.299 295 S C -0.333 174.368 174.600 0.168 0.000 1.113 295 S CA -0.328 57.955 58.200 0.139 0.000 1.013 295 S CB 1.000 64.224 63.200 0.040 0.000 1.076 295 S HN 0.537 nan 8.310 nan 0.000 0.534 296 I N 1.223 121.817 120.570 0.040 0.000 2.474 296 I HA 0.537 4.702 4.170 -0.008 0.000 0.294 296 I C -0.263 175.817 176.117 -0.062 0.000 1.005 296 I CA -0.855 60.414 61.300 -0.053 0.000 1.113 296 I CB 1.740 39.639 38.000 -0.169 0.000 1.289 296 I HN 0.648 nan 8.210 nan 0.000 0.436 297 A N 4.402 127.156 122.820 -0.111 0.000 2.280 297 A HA 0.367 4.682 4.320 -0.008 0.000 0.320 297 A C -0.689 176.834 177.584 -0.100 0.000 1.366 297 A CA -0.320 51.648 52.037 -0.114 0.000 0.938 297 A CB -0.163 18.738 19.000 -0.166 0.000 1.157 297 A HN 0.717 nan 8.150 nan 0.000 0.536 298 H N 1.682 120.671 119.070 -0.135 0.000 2.819 298 H HA 0.344 4.895 4.556 -0.008 0.000 0.303 298 H C -0.661 174.613 175.328 -0.091 0.000 1.058 298 H CA -0.803 55.181 56.048 -0.107 0.000 1.471 298 H CB 0.490 30.207 29.762 -0.075 0.000 1.480 298 H HN 0.472 nan 8.280 nan 0.000 0.517 299 C N 10.193 129.356 119.300 -0.228 0.000 2.955 299 C HA 0.188 4.644 4.460 -0.008 0.000 0.262 299 C C -1.176 173.669 174.990 -0.242 0.000 1.279 299 C CA -1.016 57.873 59.018 -0.215 0.000 1.615 299 C CB 0.406 28.102 27.740 -0.074 0.000 1.755 299 C HN 0.773 nan 8.230 nan 0.000 0.452 300 P HA -0.192 nan 4.420 nan 0.000 0.215 300 P C 1.594 178.802 177.300 -0.154 0.000 1.157 300 P CA 1.595 64.504 63.100 -0.319 0.000 0.868 300 P CB 0.173 31.655 31.700 -0.364 0.000 0.788 301 N N -0.084 118.500 118.700 -0.193 0.000 2.069 301 N HA -0.149 4.586 4.740 -0.008 0.000 0.191 301 N C 2.037 177.442 175.510 -0.174 0.000 1.031 301 N CA 1.844 54.761 53.050 -0.222 0.000 0.852 301 N CB -0.665 37.608 38.487 -0.356 0.000 1.018 301 N HN 0.027 nan 8.380 nan 0.000 0.423 302 S N 0.695 116.322 115.700 -0.122 0.000 2.356 302 S HA -0.065 4.401 4.470 -0.008 0.000 0.223 302 S C 1.588 176.130 174.600 -0.096 0.000 1.032 302 S CA 1.110 59.263 58.200 -0.079 0.000 1.005 302 S CB -0.299 62.938 63.200 0.062 0.000 0.867 302 S HN 0.389 nan 8.310 nan 0.000 0.449 303 N N 1.429 120.095 118.700 -0.056 0.000 2.149 303 N HA -0.020 4.716 4.740 -0.008 0.000 0.188 303 N C 1.684 177.137 175.510 -0.096 0.000 1.019 303 N CA 1.163 54.165 53.050 -0.079 0.000 0.857 303 N CB -0.530 37.949 38.487 -0.013 0.000 0.997 303 N HN 0.426 nan 8.380 nan 0.000 0.426 304 L N -0.210 120.982 121.223 -0.052 0.000 2.162 304 L HA 0.058 4.393 4.340 -0.008 0.000 0.205 304 L C 2.118 178.962 176.870 -0.043 0.000 1.086 304 L CA 0.518 55.346 54.840 -0.019 0.000 0.778 304 L CB -0.189 41.889 42.059 0.031 0.000 0.928 304 L HN 0.034 nan 8.230 nan 0.000 0.446 305 S N 0.079 115.740 115.700 -0.065 0.000 2.402 305 S HA -0.023 4.442 4.470 -0.008 0.000 0.229 305 S C 1.632 176.153 174.600 -0.131 0.000 1.021 305 S CA 1.024 59.194 58.200 -0.051 0.000 0.974 305 S CB -0.035 63.149 63.200 -0.026 0.000 0.800 305 S HN 0.294 nan 8.310 nan 0.000 0.484 306 L N 1.141 122.249 121.223 -0.191 0.000 2.700 306 L HA 0.269 4.604 4.340 -0.008 0.000 0.234 306 L C 0.212 176.974 176.870 -0.180 0.000 1.156 306 L CA -0.188 54.500 54.840 -0.253 0.000 0.946 306 L CB -0.168 41.675 42.059 -0.360 0.000 1.216 306 L HN 0.051 nan 8.230 nan 0.000 0.493 307 S N -0.162 115.454 115.700 -0.139 0.000 3.559 307 S HA -0.195 4.270 4.470 -0.008 0.000 0.369 307 S C 1.381 175.894 174.600 -0.144 0.000 0.987 307 S CA 0.664 58.788 58.200 -0.128 0.000 1.187 307 S CB -1.181 61.963 63.200 -0.093 0.000 0.914 307 S HN 0.583 nan 8.310 nan 0.000 0.480 308 S N -0.015 115.587 115.700 -0.164 0.000 2.356 308 S HA 0.480 4.945 4.470 -0.008 0.000 0.219 308 S C 1.362 175.908 174.600 -0.091 0.000 1.036 308 S CA 0.503 58.633 58.200 -0.116 0.000 0.965 308 S CB 0.243 63.353 63.200 -0.151 0.000 0.864 308 S HN 1.352 nan 8.310 nan 0.000 0.471 309 G N -0.010 108.595 108.800 -0.325 0.000 2.351 309 G HA2 0.401 4.356 3.960 -0.008 0.000 0.279 309 G HA3 0.401 4.356 3.960 -0.008 0.000 0.279 309 G C -2.063 172.392 174.900 -0.740 0.000 1.297 309 G CA -1.060 43.660 45.100 -0.634 0.000 0.886 309 G HN 0.209 nan 8.290 nan 0.000 0.493 310 F N 0.124 119.946 119.950 -0.213 0.000 2.539 310 F HA 0.566 5.089 4.527 -0.007 0.000 0.328 310 F C 0.030 175.715 175.800 -0.193 0.000 1.148 310 F CA -0.860 57.057 58.000 -0.137 0.000 0.940 310 F CB 2.148 41.085 39.000 -0.104 0.000 1.194 310 F HN 0.419 nan 8.300 nan 0.000 0.438 311 L N 4.318 125.569 121.223 0.045 0.000 2.360 311 L HA 0.285 4.620 4.340 -0.008 0.000 0.276 311 L C 0.139 176.923 176.870 -0.144 0.000 1.121 311 L CA 0.086 54.864 54.840 -0.103 0.000 0.845 311 L CB 0.323 42.294 42.059 -0.145 0.000 1.143 311 L HN 0.537 nan 8.230 nan 0.000 0.452 312 N N 4.361 122.972 118.700 -0.149 0.000 2.663 312 N HA 0.046 4.782 4.740 -0.008 0.000 0.250 312 N C 0.801 176.208 175.510 -0.172 0.000 1.129 312 N CA -0.017 52.954 53.050 -0.132 0.000 0.995 312 N CB 0.759 39.192 38.487 -0.091 0.000 1.324 312 N HN 0.602 nan 8.380 nan 0.000 0.512 313 V N 3.243 123.023 119.914 -0.224 0.000 2.407 313 V HA -0.205 3.910 4.120 -0.008 0.000 0.248 313 V C 2.150 178.171 176.094 -0.121 0.000 1.055 313 V CA 0.884 63.047 62.300 -0.227 0.000 1.049 313 V CB -0.334 31.319 31.823 -0.283 0.000 0.662 313 V HN 0.524 nan 8.190 nan 0.000 0.455 314 L N -0.195 120.975 121.223 -0.089 0.000 2.042 314 L HA -0.139 4.196 4.340 -0.008 0.000 0.210 314 L C 2.568 179.420 176.870 -0.030 0.000 1.076 314 L CA 1.798 56.607 54.840 -0.051 0.000 0.749 314 L CB -1.211 40.822 42.059 -0.044 0.000 0.893 314 L HN 0.341 nan 8.230 nan 0.000 0.432 315 E N -0.686 119.497 120.200 -0.027 0.000 2.072 315 E HA -0.127 4.218 4.350 -0.008 0.000 0.191 315 E C 2.377 179.020 176.600 0.072 0.000 0.985 315 E CA 1.024 57.446 56.400 0.037 0.000 0.801 315 E CB -0.360 29.343 29.700 0.005 0.000 0.750 315 E HN 0.291 nan 8.360 nan 0.000 0.452 316 V N 1.669 121.557 119.914 -0.043 0.000 2.332 316 V HA -0.252 3.863 4.120 -0.008 0.000 0.248 316 V C 2.562 178.653 176.094 -0.006 0.000 1.055 316 V CA 1.442 63.704 62.300 -0.063 0.000 1.038 316 V CB -0.562 31.180 31.823 -0.134 0.000 0.651 316 V HN 0.204 nan 8.190 nan 0.000 0.450 317 L N -0.454 120.756 121.223 -0.021 0.000 2.056 317 L HA -0.190 4.146 4.340 -0.008 0.000 0.207 317 L C 2.625 179.480 176.870 -0.025 0.000 1.078 317 L CA 1.746 56.574 54.840 -0.019 0.000 0.749 317 L CB -0.599 41.448 42.059 -0.020 0.000 0.901 317 L HN 0.299 nan 8.230 nan 0.000 0.433 318 K N -0.324 120.067 120.400 -0.016 0.000 2.103 318 K HA -0.223 4.092 4.320 -0.008 0.000 0.207 318 K C 1.832 178.349 176.600 -0.139 0.000 1.048 318 K CA 1.603 57.850 56.287 -0.068 0.000 0.930 318 K CB -0.049 32.417 32.500 -0.058 0.000 0.716 318 K HN 0.361 nan 8.250 nan 0.000 0.444 319 H N 0.046 119.052 119.070 -0.108 0.000 2.556 319 H HA 0.074 4.625 4.556 -0.008 0.000 0.268 319 H C -0.234 174.968 175.328 -0.210 0.000 0.996 319 H CA 0.851 56.817 56.048 -0.137 0.000 1.157 319 H CB 0.321 30.032 29.762 -0.084 0.000 1.355 319 H HN 0.260 nan 8.280 nan 0.000 0.597 320 E N -0.899 119.255 120.200 -0.077 0.000 2.694 320 E HA -0.151 4.194 4.350 -0.008 0.000 0.272 320 E C -0.937 175.689 176.600 0.043 0.000 1.040 320 E CA 0.151 56.489 56.400 -0.102 0.000 0.809 320 E CB -1.306 28.227 29.700 -0.277 0.000 1.389 320 E HN 0.112 nan 8.360 nan 0.000 0.413 321 V N 0.992 120.943 119.914 0.062 0.000 2.546 321 V HA 0.150 4.266 4.120 -0.008 0.000 0.284 321 V C 0.749 176.872 176.094 0.049 0.000 1.050 321 V CA -0.222 62.139 62.300 0.102 0.000 0.981 321 V CB 1.526 33.384 31.823 0.058 0.000 0.990 321 V HN 0.106 nan 8.190 nan 0.000 0.474 322 K N 4.032 124.471 120.400 0.064 0.000 2.382 322 K HA 0.509 4.824 4.320 -0.008 0.000 0.275 322 K C -0.484 176.135 176.600 0.032 0.000 1.009 322 K CA 0.317 56.627 56.287 0.038 0.000 0.970 322 K CB 0.648 33.171 32.500 0.039 0.000 0.934 322 K HN 0.622 nan 8.250 nan 0.000 0.479 323 I N 0.886 121.475 120.570 0.031 0.000 2.680 323 I HA 0.472 4.638 4.170 -0.008 0.000 0.291 323 I C -0.834 175.297 176.117 0.023 0.000 1.244 323 I CA -0.279 61.027 61.300 0.009 0.000 1.042 323 I CB 1.734 39.720 38.000 -0.023 0.000 1.277 323 I HN 0.680 nan 8.210 nan 0.000 0.423 324 G N 6.520 115.325 108.800 0.007 0.000 2.788 324 G HA2 0.703 4.658 3.960 -0.008 0.000 0.293 324 G HA3 0.703 4.658 3.960 -0.008 0.000 0.293 324 G C -1.500 173.406 174.900 0.011 0.000 1.305 324 G CA -0.896 44.203 45.100 -0.000 0.000 1.005 324 G HN 0.576 nan 8.290 nan 0.000 0.496 325 L N -0.049 121.165 121.223 -0.014 0.000 2.334 325 L HA 0.755 5.090 4.340 -0.008 0.000 0.275 325 L C 0.778 177.611 176.870 -0.061 0.000 1.036 325 L CA -0.666 54.154 54.840 -0.033 0.000 0.807 325 L CB 1.825 43.853 42.059 -0.051 0.000 1.231 325 L HN 0.710 nan 8.230 nan 0.000 0.438 326 G N -0.320 108.430 108.800 -0.082 0.000 2.730 326 G HA2 0.452 4.407 3.960 -0.008 0.000 0.289 326 G HA3 0.452 4.407 3.960 -0.008 0.000 0.289 326 G C -0.170 174.691 174.900 -0.065 0.000 1.341 326 G CA -0.099 44.968 45.100 -0.056 0.000 0.932 326 G HN 0.481 nan 8.290 nan 0.000 0.481 327 T N -1.167 113.368 114.554 -0.031 0.000 3.038 327 T HA 0.111 4.456 4.350 -0.008 0.000 0.244 327 T C 0.983 175.695 174.700 0.021 0.000 1.016 327 T CA 1.123 63.202 62.100 -0.034 0.000 1.098 327 T CB -0.297 68.561 68.868 -0.016 0.000 0.954 327 T HN 0.730 nan 8.240 nan 0.000 0.469 328 D N 1.010 121.467 120.400 0.094 0.000 2.811 328 D HA -0.135 4.500 4.640 -0.008 0.000 0.231 328 D C -0.326 176.099 176.300 0.208 0.000 1.157 328 D CA 0.167 54.306 54.000 0.231 0.000 0.716 328 D CB -1.810 39.214 40.800 0.374 0.000 1.077 328 D HN 0.249 nan 8.370 nan 0.000 0.428 329 V N -0.058 119.943 119.914 0.146 0.000 2.678 329 V HA 0.132 4.247 4.120 -0.008 0.000 0.304 329 V C 1.824 178.034 176.094 0.193 0.000 1.086 329 V CA 1.201 63.594 62.300 0.154 0.000 1.246 329 V CB 0.654 32.594 31.823 0.195 0.000 0.861 329 V HN 0.465 nan 8.190 nan 0.000 0.491 330 A N 4.273 127.167 122.820 0.122 0.000 2.390 330 A HA 0.383 4.698 4.320 -0.008 0.000 0.232 330 A C 2.092 179.818 177.584 0.235 0.000 1.233 330 A CA 0.634 52.724 52.037 0.089 0.000 0.907 330 A CB -0.085 18.755 19.000 -0.267 0.000 0.967 330 A HN 0.958 nan 8.150 nan 0.000 0.512 331 G N 0.837 109.783 108.800 0.244 0.000 2.505 331 G HA2 0.095 4.050 3.960 -0.008 0.000 0.220 331 G HA3 0.095 4.050 3.960 -0.008 0.000 0.220 331 G C 0.930 175.790 174.900 -0.066 0.000 1.145 331 G CA 0.977 46.053 45.100 -0.040 0.000 0.761 331 G HN 0.821 nan 8.290 nan 0.000 0.571 332 G N -0.852 107.941 108.800 -0.013 0.000 2.332 332 G HA2 0.451 4.407 3.960 -0.008 0.000 0.310 332 G HA3 0.451 4.407 3.960 -0.008 0.000 0.310 332 G C 0.397 175.233 174.900 -0.107 0.000 1.123 332 G CA -0.083 44.931 45.100 -0.142 0.000 0.873 332 G HN 0.422 nan 8.290 nan 0.000 0.460 333 Y N 1.307 121.583 120.300 -0.040 0.000 2.475 333 Y HA 0.304 4.849 4.550 -0.008 0.000 0.289 333 Y C 1.490 177.355 175.900 -0.058 0.000 1.121 333 Y CA -0.102 57.974 58.100 -0.041 0.000 1.257 333 Y CB 0.027 38.454 38.460 -0.055 0.000 1.026 333 Y HN 0.396 nan 8.280 nan 0.000 0.555 334 S N 0.563 116.138 115.700 -0.210 0.000 2.554 334 S HA 0.177 4.642 4.470 -0.008 0.000 0.278 334 S C 0.250 174.747 174.600 -0.172 0.000 1.242 334 S CA -0.821 57.232 58.200 -0.246 0.000 1.051 334 S CB 0.312 63.308 63.200 -0.339 0.000 0.986 334 S HN 0.478 nan 8.310 nan 0.000 0.502 335 Y N 2.384 122.734 120.300 0.084 0.000 2.466 335 Y HA 0.408 4.953 4.550 -0.007 0.000 0.272 335 Y C 0.933 176.841 175.900 0.014 0.000 1.169 335 Y CA -0.460 57.682 58.100 0.069 0.000 1.285 335 Y CB -0.271 38.260 38.460 0.119 0.000 1.078 335 Y HN 0.465 nan 8.280 nan 0.000 0.523 336 S N 1.045 116.714 115.700 -0.052 0.000 2.457 336 S HA 0.269 4.734 4.470 -0.008 0.000 0.289 336 S C 0.964 175.539 174.600 -0.041 0.000 1.163 336 S CA -0.795 57.417 58.200 0.020 0.000 1.078 336 S CB 0.718 63.884 63.200 -0.056 0.000 0.987 336 S HN 0.346 nan 8.310 nan 0.000 0.482 337 M N 4.276 123.868 119.600 -0.014 0.000 2.394 337 M HA -0.004 4.471 4.480 -0.008 0.000 0.264 337 M C 1.277 177.537 176.300 -0.066 0.000 1.073 337 M CA 0.696 55.968 55.300 -0.047 0.000 1.111 337 M CB -1.078 31.499 32.600 -0.037 0.000 1.401 337 M HN 0.606 nan 8.290 nan 0.000 0.448 338 L N 0.656 121.835 121.223 -0.073 0.000 2.012 338 L HA -0.219 4.116 4.340 -0.008 0.000 0.210 338 L C 2.095 178.898 176.870 -0.112 0.000 1.073 338 L CA 2.050 56.817 54.840 -0.121 0.000 0.748 338 L CB -1.419 40.538 42.059 -0.171 0.000 0.891 338 L HN 0.302 nan 8.230 nan 0.000 0.431 339 D N -0.948 119.385 120.400 -0.111 0.000 2.123 339 D HA -0.201 4.434 4.640 -0.008 0.000 0.196 339 D C 2.143 178.370 176.300 -0.122 0.000 0.992 339 D CA 1.403 55.332 54.000 -0.119 0.000 0.833 339 D CB 0.118 40.819 40.800 -0.165 0.000 0.954 339 D HN 0.298 nan 8.370 nan 0.000 0.455 340 A N 0.104 122.849 122.820 -0.126 0.000 1.902 340 A HA -0.140 4.175 4.320 -0.008 0.000 0.217 340 A C 2.429 179.953 177.584 -0.100 0.000 1.181 340 A CA 1.298 53.256 52.037 -0.131 0.000 0.623 340 A CB -0.868 18.058 19.000 -0.124 0.000 0.818 340 A HN 0.399 nan 8.150 nan 0.000 0.443 341 I N -0.861 119.662 120.570 -0.079 0.000 2.163 341 I HA -0.327 3.838 4.170 -0.008 0.000 0.243 341 I C 2.822 178.914 176.117 -0.042 0.000 1.085 341 I CA 1.760 63.027 61.300 -0.056 0.000 1.347 341 I CB -0.311 37.651 38.000 -0.063 0.000 1.044 341 I HN 0.310 nan 8.210 nan 0.000 0.408 342 R N 0.001 120.475 120.500 -0.043 0.000 2.081 342 R HA -0.165 4.171 4.340 -0.008 0.000 0.235 342 R C 2.393 178.700 176.300 0.012 0.000 1.131 342 R CA 1.274 57.383 56.100 0.015 0.000 0.960 342 R CB -0.253 30.063 30.300 0.026 0.000 0.856 342 R HN 0.161 nan 8.270 nan 0.000 0.436 343 R N 0.143 120.622 120.500 -0.035 0.000 2.119 343 R HA 0.079 4.415 4.340 -0.008 0.000 0.222 343 R C 2.062 178.353 176.300 -0.015 0.000 1.088 343 R CA 1.281 57.357 56.100 -0.041 0.000 0.984 343 R CB -0.436 29.803 30.300 -0.101 0.000 0.884 343 R HN 0.238 nan 8.270 nan 0.000 0.447 344 A N -0.010 122.800 122.820 -0.017 0.000 1.877 344 A HA -0.114 4.202 4.320 -0.008 0.000 0.216 344 A C 2.223 179.862 177.584 0.092 0.000 1.186 344 A CA 1.585 53.675 52.037 0.088 0.000 0.620 344 A CB -0.765 18.301 19.000 0.110 0.000 0.822 344 A HN 0.102 nan 8.150 nan 0.000 0.443 345 V N -0.109 119.838 119.914 0.055 0.000 2.282 345 V HA -0.370 3.746 4.120 -0.008 0.000 0.249 345 V C 2.672 178.791 176.094 0.042 0.000 1.057 345 V CA 2.530 64.863 62.300 0.055 0.000 1.032 345 V CB -0.665 31.208 31.823 0.083 0.000 0.645 345 V HN 0.599 nan 8.190 nan 0.000 0.447 346 M N -1.074 118.548 119.600 0.037 0.000 2.175 346 M HA -0.131 4.344 4.480 -0.008 0.000 0.264 346 M C 2.168 178.465 176.300 -0.005 0.000 1.063 346 M CA 1.390 56.698 55.300 0.013 0.000 1.119 346 M CB -0.370 32.237 32.600 0.012 0.000 1.377 346 M HN 0.225 nan 8.290 nan 0.000 0.415 347 V N 0.244 120.176 119.914 0.029 0.000 2.392 347 V HA -0.269 3.846 4.120 -0.008 0.000 0.249 347 V C 2.529 178.597 176.094 -0.042 0.000 1.059 347 V CA 2.209 64.525 62.300 0.027 0.000 1.051 347 V CB -0.882 31.038 31.823 0.163 0.000 0.658 347 V HN 0.636 nan 8.190 nan 0.000 0.455 348 S N 0.483 116.176 115.700 -0.012 0.000 2.406 348 S HA -0.185 4.280 4.470 -0.008 0.000 0.228 348 S C 1.781 176.342 174.600 -0.065 0.000 1.020 348 S CA 1.397 59.571 58.200 -0.044 0.000 0.965 348 S CB -0.578 62.610 63.200 -0.021 0.000 0.798 348 S HN 0.595 nan 8.310 nan 0.000 0.488 349 N N 2.255 120.923 118.700 -0.053 0.000 2.120 349 N HA 0.057 4.792 4.740 -0.008 0.000 0.188 349 N C 1.699 177.145 175.510 -0.107 0.000 1.024 349 N CA 1.522 54.535 53.050 -0.063 0.000 0.852 349 N CB -0.662 37.800 38.487 -0.042 0.000 1.003 349 N HN 0.500 nan 8.380 nan 0.000 0.424 350 I N 0.880 121.357 120.570 -0.156 0.000 2.208 350 I HA -0.245 3.920 4.170 -0.008 0.000 0.245 350 I C 1.828 177.770 176.117 -0.291 0.000 1.097 350 I CA 0.986 62.131 61.300 -0.259 0.000 1.363 350 I CB -0.240 37.501 38.000 -0.432 0.000 1.051 350 I HN 0.073 nan 8.210 nan 0.000 0.413 351 L N -0.314 120.749 121.223 -0.267 0.000 2.291 351 L HA -0.156 4.179 4.340 -0.008 0.000 0.214 351 L C 2.413 179.207 176.870 -0.128 0.000 1.120 351 L CA 0.406 55.120 54.840 -0.210 0.000 0.799 351 L CB -0.398 41.562 42.059 -0.165 0.000 0.925 351 L HN 0.299 nan 8.230 nan 0.000 0.446 352 L N 0.328 121.487 121.223 -0.106 0.000 2.044 352 L HA -0.104 4.232 4.340 -0.008 0.000 0.205 352 L C 2.318 179.146 176.870 -0.070 0.000 1.075 352 L CA 1.637 56.433 54.840 -0.073 0.000 0.747 352 L CB -0.297 41.727 42.059 -0.058 0.000 0.903 352 L HN 0.043 nan 8.230 nan 0.000 0.435 353 I N 0.389 120.910 120.570 -0.081 0.000 2.194 353 I HA -0.320 3.845 4.170 -0.008 0.000 0.246 353 I C 1.534 177.611 176.117 -0.067 0.000 1.093 353 I CA 1.342 62.600 61.300 -0.070 0.000 1.355 353 I CB -0.575 37.379 38.000 -0.078 0.000 1.046 353 I HN 0.366 nan 8.210 nan 0.000 0.413 354 N N 1.232 119.879 118.700 -0.089 0.000 2.521 354 N HA -0.064 4.671 4.740 -0.008 0.000 0.188 354 N C 0.426 175.906 175.510 -0.049 0.000 1.146 354 N CA 0.415 53.423 53.050 -0.071 0.000 0.893 354 N CB 0.005 38.432 38.487 -0.099 0.000 0.975 354 N HN 0.302 nan 8.380 nan 0.000 0.451 355 K N -2.047 118.323 120.400 -0.049 0.000 3.407 355 K HA -0.166 4.149 4.320 -0.008 0.000 0.312 355 K C 0.965 177.546 176.600 -0.032 0.000 1.302 355 K CA 0.516 56.782 56.287 -0.035 0.000 0.931 355 K CB -1.860 30.626 32.500 -0.024 0.000 1.257 355 K HN -0.040 nan 8.250 nan 0.000 0.454 356 V N 0.368 120.257 119.914 -0.042 0.000 2.343 356 V HA -0.211 3.904 4.120 -0.008 0.000 0.247 356 V C 1.111 177.185 176.094 -0.033 0.000 1.051 356 V CA 1.812 64.092 62.300 -0.034 0.000 1.036 356 V CB -0.290 31.506 31.823 -0.045 0.000 0.654 356 V HN 0.362 nan 8.190 nan 0.000 0.451 357 N N -1.334 117.340 118.700 -0.044 0.000 2.457 357 N HA 0.325 5.061 4.740 -0.008 0.000 0.290 357 N C 0.630 176.119 175.510 -0.034 0.000 1.232 357 N CA -0.539 52.488 53.050 -0.038 0.000 0.852 357 N CB 1.744 40.204 38.487 -0.045 0.000 1.313 357 N HN 0.098 nan 8.380 nan 0.000 0.522 358 E N -0.465 119.718 120.200 -0.029 0.000 2.364 358 E HA 0.069 4.414 4.350 -0.008 0.000 0.196 358 E C -0.423 176.162 176.600 -0.025 0.000 0.990 358 E CA 0.681 57.066 56.400 -0.025 0.000 0.886 358 E CB 0.447 30.134 29.700 -0.020 0.000 0.866 358 E HN 0.520 nan 8.360 nan 0.000 0.493 359 K N -1.267 119.117 120.400 -0.027 0.000 2.430 359 K HA 0.547 4.863 4.320 -0.008 0.000 0.268 359 K C -0.705 175.877 176.600 -0.029 0.000 1.043 359 K CA -0.964 55.308 56.287 -0.025 0.000 0.899 359 K CB 1.724 34.213 32.500 -0.019 0.000 1.472 359 K HN -0.055 nan 8.250 nan 0.000 0.451 360 S N -0.105 115.581 115.700 -0.024 0.000 2.759 360 S HA 0.578 5.043 4.470 -0.008 0.000 0.310 360 S C -0.413 174.179 174.600 -0.012 0.000 1.123 360 S CA -1.082 57.103 58.200 -0.024 0.000 0.959 360 S CB 0.562 63.748 63.200 -0.023 0.000 1.172 360 S HN 0.475 nan 8.310 nan 0.000 0.539 361 L N 2.102 123.321 121.223 -0.007 0.000 2.326 361 L HA 0.417 4.753 4.340 -0.008 0.000 0.278 361 L C 0.916 177.796 176.870 0.016 0.000 1.092 361 L CA -0.626 54.217 54.840 0.004 0.000 0.810 361 L CB 1.349 43.412 42.059 0.007 0.000 1.153 361 L HN 0.964 nan 8.230 nan 0.000 0.439 362 T N -0.369 114.195 114.554 0.017 0.000 2.899 362 T HA 0.116 4.461 4.350 -0.008 0.000 0.295 362 T C 1.047 175.759 174.700 0.020 0.000 1.033 362 T CA -0.728 61.385 62.100 0.021 0.000 1.084 362 T CB 1.135 70.011 68.868 0.014 0.000 0.979 362 T HN 0.493 nan 8.240 nan 0.000 0.532 363 L N 1.701 122.932 121.223 0.012 0.000 2.051 363 L HA -0.105 4.230 4.340 -0.008 0.000 0.214 363 L C 2.574 179.435 176.870 -0.015 0.000 1.076 363 L CA 1.915 56.728 54.840 -0.045 0.000 0.758 363 L CB -0.763 41.201 42.059 -0.159 0.000 0.890 363 L HN 0.801 nan 8.230 nan 0.000 0.433 364 K N -0.689 119.706 120.400 -0.008 0.000 2.057 364 K HA -0.191 4.125 4.320 -0.008 0.000 0.207 364 K C 2.020 178.684 176.600 0.107 0.000 1.049 364 K CA 1.800 58.108 56.287 0.035 0.000 0.931 364 K CB -0.227 32.268 32.500 -0.008 0.000 0.714 364 K HN 0.457 nan 8.250 nan 0.000 0.440 365 E N 0.400 120.635 120.200 0.058 0.000 2.110 365 E HA -0.164 4.181 4.350 -0.008 0.000 0.193 365 E C 1.927 178.557 176.600 0.051 0.000 0.988 365 E CA 1.180 57.611 56.400 0.052 0.000 0.804 365 E CB 0.087 29.807 29.700 0.034 0.000 0.745 365 E HN 0.048 nan 8.360 nan 0.000 0.458 366 V N 0.718 120.663 119.914 0.053 0.000 2.591 366 V HA -0.185 3.931 4.120 -0.008 0.000 0.249 366 V C 1.861 177.984 176.094 0.048 0.000 1.053 366 V CA 1.232 63.556 62.300 0.041 0.000 1.068 366 V CB -0.452 31.390 31.823 0.031 0.000 0.689 366 V HN 0.262 nan 8.190 nan 0.000 0.462 367 F N 1.839 121.747 119.950 -0.070 0.000 2.126 367 F HA -0.235 4.288 4.527 -0.007 0.000 0.299 367 F C 2.573 178.327 175.800 -0.076 0.000 1.096 367 F CA 2.313 60.269 58.000 -0.073 0.000 1.255 367 F CB -0.281 38.675 39.000 -0.073 0.000 0.997 367 F HN -0.008 nan 8.300 nan 0.000 0.479 368 R N 0.469 120.901 120.500 -0.114 0.000 2.081 368 R HA -0.134 4.201 4.340 -0.008 0.000 0.235 368 R C 2.294 178.460 176.300 -0.223 0.000 1.131 368 R CA 1.867 57.817 56.100 -0.250 0.000 0.960 368 R CB -0.533 29.700 30.300 -0.110 0.000 0.856 368 R HN 0.456 nan 8.270 nan 0.000 0.436 369 L N 0.256 121.419 121.223 -0.101 0.000 2.083 369 L HA -0.119 4.216 4.340 -0.008 0.000 0.209 369 L C 2.540 179.348 176.870 -0.104 0.000 1.083 369 L CA 1.260 56.066 54.840 -0.057 0.000 0.752 369 L CB -0.515 41.544 42.059 -0.000 0.000 0.899 369 L HN 0.357 nan 8.230 nan 0.000 0.433 370 A N -0.719 122.009 122.820 -0.154 0.000 2.168 370 A HA -0.084 4.231 4.320 -0.008 0.000 0.215 370 A C 2.002 179.452 177.584 -0.223 0.000 1.152 370 A CA 1.754 53.694 52.037 -0.161 0.000 0.716 370 A CB -0.457 18.458 19.000 -0.142 0.000 0.794 370 A HN 0.561 nan 8.150 nan 0.000 0.465 371 T N -4.044 110.318 114.554 -0.320 0.000 3.463 371 T HA 0.170 4.515 4.350 -0.008 0.000 0.203 371 T C 1.516 176.043 174.700 -0.289 0.000 0.955 371 T CA 0.485 62.375 62.100 -0.351 0.000 1.230 371 T CB -0.767 67.764 68.868 -0.561 0.000 1.392 371 T HN 0.032 nan 8.240 nan 0.000 0.361 372 L N 2.689 123.688 121.223 -0.373 0.000 2.046 372 L HA 0.273 4.608 4.340 -0.008 0.000 0.208 372 L C 2.625 179.388 176.870 -0.179 0.000 1.077 372 L CA 2.433 57.044 54.840 -0.382 0.000 0.747 372 L CB -1.306 40.333 42.059 -0.700 0.000 0.896 372 L HN 0.614 nan 8.230 nan 0.000 0.432 373 G N -1.334 107.399 108.800 -0.112 0.000 2.421 373 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.216 373 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.216 373 G C 1.534 176.465 174.900 0.051 0.000 1.171 373 G CA 0.586 45.737 45.100 0.085 0.000 0.775 373 G HN 0.578 nan 8.290 nan 0.000 0.543 374 G N 0.932 109.715 108.800 -0.028 0.000 2.422 374 G HA2 -0.180 3.775 3.960 -0.008 0.000 0.218 374 G HA3 -0.180 3.775 3.960 -0.008 0.000 0.218 374 G C 2.239 177.130 174.900 -0.015 0.000 1.146 374 G CA 1.968 47.048 45.100 -0.032 0.000 0.769 374 G HN 0.694 nan 8.290 nan 0.000 0.547 375 S N -0.114 115.575 115.700 -0.018 0.000 2.383 375 S HA -0.146 4.319 4.470 -0.008 0.000 0.227 375 S C 2.198 176.838 174.600 0.067 0.000 1.026 375 S CA 1.560 59.767 58.200 0.011 0.000 0.981 375 S CB -0.401 62.788 63.200 -0.018 0.000 0.818 375 S HN 0.508 nan 8.310 nan 0.000 0.472 376 Q N 1.418 121.290 119.800 0.120 0.000 2.050 376 Q HA -0.076 4.259 4.340 -0.008 0.000 0.202 376 Q C 2.335 178.388 176.000 0.089 0.000 0.980 376 Q CA 1.506 57.406 55.803 0.162 0.000 0.840 376 Q CB -0.624 28.287 28.738 0.288 0.000 0.898 376 Q HN 0.727 nan 8.270 nan 0.000 0.424 377 A N 0.141 122.996 122.820 0.059 0.000 2.024 377 A HA -0.146 4.169 4.320 -0.008 0.000 0.220 377 A C 1.625 179.196 177.584 -0.021 0.000 1.164 377 A CA 1.036 53.083 52.037 0.017 0.000 0.643 377 A CB -0.191 18.808 19.000 -0.002 0.000 0.806 377 A HN 0.398 nan 8.150 nan 0.000 0.451 378 L N -1.292 119.915 121.223 -0.027 0.000 2.607 378 L HA 0.293 4.628 4.340 -0.008 0.000 0.228 378 L C 1.589 178.486 176.870 0.046 0.000 1.123 378 L CA 0.777 55.549 54.840 -0.112 0.000 0.890 378 L CB -0.646 41.355 42.059 -0.097 0.000 1.103 378 L HN 0.595 nan 8.230 nan 0.000 0.468 379 G N 0.001 108.868 108.800 0.110 0.000 2.198 379 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.260 379 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.260 379 G C 0.814 175.818 174.900 0.173 0.000 1.025 379 G CA 0.660 45.862 45.100 0.169 0.000 0.769 379 G HN 0.395 nan 8.290 nan 0.000 0.507 380 L N 0.373 121.678 121.223 0.136 0.000 2.766 380 L HA 0.192 4.527 4.340 -0.008 0.000 0.242 380 L C 1.919 178.841 176.870 0.088 0.000 1.136 380 L CA 0.518 55.428 54.840 0.117 0.000 0.933 380 L CB 0.152 42.276 42.059 0.110 0.000 1.241 380 L HN 0.365 nan 8.230 nan 0.000 0.522 381 D N 0.072 120.536 120.400 0.107 0.000 2.392 381 D HA -0.102 4.533 4.640 -0.008 0.000 0.228 381 D C 1.638 178.003 176.300 0.108 0.000 1.003 381 D CA 0.876 54.944 54.000 0.112 0.000 0.917 381 D CB 0.080 41.011 40.800 0.219 0.000 0.890 381 D HN 0.239 nan 8.370 nan 0.000 0.532 382 G N 0.371 109.230 108.800 0.098 0.000 2.551 382 G HA2 -0.129 3.826 3.960 -0.008 0.000 0.216 382 G HA3 -0.129 3.826 3.960 -0.008 0.000 0.216 382 G C 1.482 176.421 174.900 0.065 0.000 1.137 382 G CA 0.031 45.182 45.100 0.085 0.000 0.798 382 G HN 0.180 nan 8.290 nan 0.000 0.536 383 E N -0.360 119.873 120.200 0.056 0.000 2.364 383 E HA 0.219 4.564 4.350 -0.008 0.000 0.203 383 E C 1.271 177.887 176.600 0.026 0.000 0.888 383 E CA 0.239 56.665 56.400 0.043 0.000 0.989 383 E CB 0.664 30.389 29.700 0.042 0.000 0.985 383 E HN 0.632 nan 8.360 nan 0.000 0.499 384 I N -5.015 115.559 120.570 0.007 0.000 3.466 384 I HA 0.760 4.926 4.170 -0.008 0.000 0.311 384 I C 0.860 176.930 176.117 -0.078 0.000 1.155 384 I CA -0.461 60.818 61.300 -0.034 0.000 0.959 384 I CB 2.026 40.002 38.000 -0.041 0.000 1.332 384 I HN 0.077 nan 8.210 nan 0.000 0.483 385 G N 1.450 110.160 108.800 -0.150 0.000 2.307 385 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.210 385 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.210 385 G C -0.245 174.464 174.900 -0.319 0.000 1.005 385 G CA 0.343 45.311 45.100 -0.219 0.000 0.634 385 G HN 1.319 nan 8.290 nan 0.000 0.496 386 N N -1.103 117.427 118.700 -0.283 0.000 3.449 386 N HA 0.613 5.348 4.740 -0.008 0.000 0.312 386 N C -0.648 174.757 175.510 -0.175 0.000 1.582 386 N CA -1.159 51.719 53.050 -0.287 0.000 0.850 386 N CB -0.283 38.075 38.487 -0.215 0.000 1.822 386 N HN -0.019 nan 8.380 nan 0.000 0.577 387 F N 0.507 120.664 119.950 0.345 0.000 2.916 387 F HA 0.400 4.922 4.527 -0.008 0.000 0.294 387 F C 0.343 176.150 175.800 0.012 0.000 1.189 387 F CA -0.573 57.432 58.000 0.009 0.000 1.369 387 F CB -0.712 38.087 39.000 -0.335 0.000 0.961 387 F HN 0.254 nan 8.300 nan 0.000 0.508 388 E N -0.068 120.253 120.200 0.203 0.000 2.392 388 E HA 0.216 4.561 4.350 -0.008 0.000 0.259 388 E C -0.082 176.565 176.600 0.079 0.000 1.108 388 E CA -0.497 55.982 56.400 0.131 0.000 0.916 388 E CB 1.380 31.138 29.700 0.095 0.000 0.989 388 E HN -0.118 nan 8.360 nan 0.000 0.432 389 V N 1.838 121.786 119.914 0.057 0.000 2.655 389 V HA 0.208 4.323 4.120 -0.008 0.000 0.300 389 V C 1.344 177.461 176.094 0.039 0.000 1.044 389 V CA 1.611 63.927 62.300 0.026 0.000 1.095 389 V CB 0.463 32.316 31.823 0.050 0.000 0.952 389 V HN 1.069 nan 8.190 nan 0.000 0.485 390 G N 4.009 112.820 108.800 0.018 0.000 2.284 390 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.230 390 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.230 390 G C 0.398 175.321 174.900 0.038 0.000 1.021 390 G CA 0.099 45.219 45.100 0.033 0.000 0.619 390 G HN 0.586 nan 8.290 nan 0.000 0.510 391 K N 1.288 121.717 120.400 0.047 0.000 2.219 391 K HA 0.353 4.668 4.320 -0.008 0.000 0.258 391 K C 0.448 177.089 176.600 0.069 0.000 1.008 391 K CA -0.245 56.075 56.287 0.055 0.000 0.928 391 K CB 0.488 33.021 32.500 0.055 0.000 0.983 391 K HN 0.350 nan 8.250 nan 0.000 0.484 392 E N 1.102 121.343 120.200 0.070 0.000 2.390 392 E HA -0.033 4.312 4.350 -0.008 0.000 0.261 392 E C -0.496 176.197 176.600 0.155 0.000 1.076 392 E CA 0.029 56.487 56.400 0.096 0.000 0.905 392 E CB 0.374 30.113 29.700 0.066 0.000 0.984 392 E HN 0.304 nan 8.360 nan 0.000 0.427 393 F N 3.012 122.973 119.950 0.018 0.000 2.605 393 F HA 0.087 4.609 4.527 -0.008 0.000 0.352 393 F C -0.538 175.305 175.800 0.071 0.000 1.236 393 F CA -0.714 57.300 58.000 0.024 0.000 1.267 393 F CB -0.207 38.769 39.000 -0.039 0.000 1.632 393 F HN 0.118 nan 8.300 nan 0.000 0.639 394 D N 4.398 124.684 120.400 -0.190 0.000 2.428 394 D HA 0.583 5.218 4.640 -0.008 0.000 0.221 394 D C -0.477 175.626 176.300 -0.327 0.000 1.123 394 D CA 0.160 54.040 54.000 -0.200 0.000 0.869 394 D CB 1.116 41.854 40.800 -0.105 0.000 1.032 394 D HN 0.494 nan 8.370 nan 0.000 0.506 395 A N 2.145 124.738 122.820 -0.379 0.000 2.587 395 A HA 0.785 5.101 4.320 -0.008 0.000 0.293 395 A C -0.986 176.640 177.584 0.070 0.000 1.087 395 A CA -0.877 51.000 52.037 -0.267 0.000 0.692 395 A CB 1.188 19.672 19.000 -0.860 0.000 1.291 395 A HN 0.506 nan 8.150 nan 0.000 0.407 396 I N -0.510 120.186 120.570 0.211 0.000 2.498 396 I HA 0.732 4.897 4.170 -0.008 0.000 0.290 396 I C -1.339 174.796 176.117 0.031 0.000 1.032 396 I CA -0.969 60.418 61.300 0.145 0.000 1.073 396 I CB 1.743 39.776 38.000 0.055 0.000 1.251 396 I HN 0.508 nan 8.210 nan 0.000 0.426 397 L N 7.732 128.818 121.223 -0.227 0.000 2.261 397 L HA 0.498 4.834 4.340 -0.008 0.000 0.289 397 L C -0.561 175.921 176.870 -0.647 0.000 1.059 397 L CA -0.221 54.166 54.840 -0.755 0.000 0.816 397 L CB 0.681 42.187 42.059 -0.921 0.000 1.191 397 L HN 0.462 nan 8.230 nan 0.000 0.431 398 I N 4.814 124.845 120.570 -0.898 0.000 2.331 398 I HA 0.288 4.453 4.170 -0.008 0.000 0.292 398 I C 0.021 175.613 176.117 -0.875 0.000 0.998 398 I CA -0.300 60.349 61.300 -1.084 0.000 1.267 398 I CB 0.953 37.791 38.000 -1.937 0.000 1.386 398 I HN 0.594 nan 8.210 nan 0.000 0.476 399 N N 8.962 127.328 118.700 -0.556 0.000 2.564 399 N HA 0.376 5.111 4.740 -0.008 0.000 0.248 399 N C -2.074 173.311 175.510 -0.209 0.000 0.986 399 N CA -2.157 50.693 53.050 -0.334 0.000 0.921 399 N CB 1.898 40.248 38.487 -0.229 0.000 1.136 399 N HN 0.150 nan 8.380 nan 0.000 0.509 400 P HA -0.069 nan 4.420 nan 0.000 0.223 400 P C 0.190 177.529 177.300 0.066 0.000 1.144 400 P CA 1.171 64.302 63.100 0.052 0.000 0.783 400 P CB 0.366 32.192 31.700 0.210 0.000 0.771 401 K N -0.909 119.500 120.400 0.016 0.000 2.699 401 K HA 0.387 4.702 4.320 -0.008 0.000 0.210 401 K C 0.029 176.588 176.600 -0.069 0.000 1.076 401 K CA -0.468 55.797 56.287 -0.037 0.000 1.109 401 K CB 0.258 32.662 32.500 -0.159 0.000 0.862 401 K HN -0.012 nan 8.250 nan 0.000 0.470 402 A N 0.338 123.125 122.820 -0.055 0.000 2.346 402 A HA 0.231 4.546 4.320 -0.008 0.000 0.252 402 A C 0.118 177.680 177.584 -0.037 0.000 1.089 402 A CA -0.147 51.855 52.037 -0.058 0.000 0.797 402 A CB 0.455 19.416 19.000 -0.064 0.000 1.047 402 A HN 0.284 nan 8.150 nan 0.000 0.494 403 S N 0.550 116.230 115.700 -0.035 0.000 2.702 403 S HA 0.103 4.568 4.470 -0.008 0.000 0.314 403 S C 0.597 175.191 174.600 -0.009 0.000 1.244 403 S CA 1.580 59.767 58.200 -0.022 0.000 1.058 403 S CB -0.284 62.905 63.200 -0.018 0.000 0.783 403 S HN 0.950 nan 8.310 nan 0.000 0.503 404 D N 1.561 121.958 120.400 -0.005 0.000 2.870 404 D HA -0.178 4.457 4.640 -0.008 0.000 0.228 404 D C 0.101 176.410 176.300 0.014 0.000 1.147 404 D CA 1.080 55.084 54.000 0.005 0.000 0.757 404 D CB -1.137 39.669 40.800 0.010 0.000 1.091 404 D HN 0.484 nan 8.370 nan 0.000 0.429 405 S N -0.008 115.699 115.700 0.011 0.000 2.552 405 S HA 0.208 4.673 4.470 -0.008 0.000 0.289 405 S C -0.965 173.658 174.600 0.038 0.000 1.304 405 S CA -0.420 57.797 58.200 0.028 0.000 1.063 405 S CB 1.141 64.356 63.200 0.024 0.000 0.848 405 S HN 0.158 nan 8.310 nan 0.000 0.499 406 P HA 0.167 nan 4.420 nan 0.000 0.245 406 P C -0.229 177.109 177.300 0.064 0.000 1.212 406 P CA 0.446 63.579 63.100 0.055 0.000 0.774 406 P CB -0.135 31.601 31.700 0.061 0.000 0.999 407 I N 0.382 120.994 120.570 0.070 0.000 2.412 407 I HA 0.322 4.487 4.170 -0.008 0.000 0.296 407 I C -0.051 176.098 176.117 0.053 0.000 0.987 407 I CA -0.708 60.640 61.300 0.079 0.000 1.180 407 I CB 1.590 39.653 38.000 0.105 0.000 1.340 407 I HN -0.320 nan 8.210 nan 0.000 0.455 408 D N 7.209 127.653 120.400 0.073 0.000 2.303 408 D HA 0.529 5.164 4.640 -0.008 0.000 0.236 408 D C -0.624 175.695 176.300 0.032 0.000 1.068 408 D CA -0.215 53.795 54.000 0.017 0.000 0.830 408 D CB 2.355 43.214 40.800 0.098 0.000 1.109 408 D HN 0.251 nan 8.370 nan 0.000 0.496 409 L N 2.474 123.608 121.223 -0.148 0.000 2.329 409 L HA 0.551 4.887 4.340 -0.008 0.000 0.279 409 L C -0.526 176.196 176.870 -0.246 0.000 1.014 409 L CA -0.751 54.045 54.840 -0.074 0.000 0.814 409 L CB 0.973 43.029 42.059 -0.004 0.000 1.257 409 L HN 0.194 nan 8.230 nan 0.000 0.424 410 F N -0.063 119.899 119.950 0.020 0.000 2.640 410 F HA 0.324 4.849 4.527 -0.003 0.000 0.324 410 F C -0.201 175.676 175.800 0.129 0.000 1.077 410 F CA -0.929 57.127 58.000 0.092 0.000 0.965 410 F CB 1.034 40.077 39.000 0.072 0.000 1.351 410 F HN 0.239 nan 8.300 nan 0.000 0.487 411 Y N 1.301 121.776 120.300 0.292 0.000 2.865 411 Y HA 0.303 4.848 4.550 -0.009 0.000 0.338 411 Y C 0.937 176.913 175.900 0.126 0.000 1.269 411 Y CA 1.470 59.725 58.100 0.258 0.000 1.585 411 Y CB -0.014 38.600 38.460 0.257 0.000 1.224 411 Y HN 0.784 nan 8.280 nan 0.000 0.554 412 G N 4.080 112.579 108.800 -0.502 0.000 2.218 412 G HA2 -0.275 3.680 3.960 -0.008 0.000 0.216 412 G HA3 -0.275 3.680 3.960 -0.008 0.000 0.216 412 G C 0.758 175.255 174.900 -0.671 0.000 0.994 412 G CA 0.230 44.791 45.100 -0.899 0.000 0.637 412 G HN 0.599 nan 8.290 nan 0.000 0.505 413 D N -0.209 119.947 120.400 -0.406 0.000 2.194 413 D HA 0.133 4.768 4.640 -0.008 0.000 0.204 413 D C 1.589 177.549 176.300 -0.567 0.000 0.964 413 D CA 0.698 54.408 54.000 -0.484 0.000 0.846 413 D CB -0.098 40.373 40.800 -0.549 0.000 0.962 413 D HN 0.414 nan 8.370 nan 0.000 0.490 414 F N -0.407 119.494 119.950 -0.082 0.000 2.678 414 F HA 0.199 4.722 4.527 -0.007 0.000 0.305 414 F C 0.392 176.283 175.800 0.152 0.000 1.090 414 F CA -0.454 57.582 58.000 0.060 0.000 1.272 414 F CB 0.069 39.209 39.000 0.234 0.000 1.060 414 F HN -0.203 nan 8.300 nan 0.000 0.576 415 F N -1.976 118.047 119.950 0.122 0.000 2.629 415 F HA 0.864 5.386 4.527 -0.008 0.000 0.316 415 F C 0.513 176.320 175.800 0.011 0.000 1.081 415 F CA -1.106 56.950 58.000 0.093 0.000 0.954 415 F CB 0.763 39.796 39.000 0.056 0.000 1.337 415 F HN 0.053 nan 8.300 nan 0.000 0.474 416 G N 1.154 110.111 108.800 0.263 0.000 2.525 416 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.248 416 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.248 416 G C -0.846 174.061 174.900 0.012 0.000 1.238 416 G CA 0.143 45.314 45.100 0.118 0.000 0.926 416 G HN 1.107 nan 8.290 nan 0.000 0.574 417 D N 1.905 122.283 120.400 -0.036 0.000 2.541 417 D HA 0.247 4.882 4.640 -0.008 0.000 0.231 417 D C 2.119 178.355 176.300 -0.106 0.000 1.163 417 D CA 0.325 54.291 54.000 -0.055 0.000 1.077 417 D CB -0.784 39.986 40.800 -0.050 0.000 1.110 417 D HN 0.698 nan 8.370 nan 0.000 0.499 418 I N -0.028 120.475 120.570 -0.112 0.000 2.700 418 I HA -0.174 3.991 4.170 -0.008 0.000 0.261 418 I C 1.743 177.740 176.117 -0.200 0.000 1.219 418 I CA 0.746 61.946 61.300 -0.167 0.000 1.463 418 I CB -0.381 37.523 38.000 -0.160 0.000 1.092 418 I HN 0.153 nan 8.210 nan 0.000 0.452 419 S N 0.452 116.046 115.700 -0.177 0.000 2.507 419 S HA -0.109 4.356 4.470 -0.008 0.000 0.235 419 S C 1.560 176.066 174.600 -0.156 0.000 0.988 419 S CA 1.140 59.222 58.200 -0.196 0.000 0.944 419 S CB -0.306 62.800 63.200 -0.156 0.000 0.762 419 S HN 0.660 nan 8.310 nan 0.000 0.526 420 E N -0.292 119.832 120.200 -0.127 0.000 2.511 420 E HA 0.516 4.861 4.350 -0.008 0.000 0.209 420 E C 1.145 177.690 176.600 -0.091 0.000 0.986 420 E CA 0.414 56.759 56.400 -0.092 0.000 0.974 420 E CB 0.852 30.508 29.700 -0.073 0.000 1.030 420 E HN 0.618 nan 8.360 nan 0.000 0.490 421 A N -0.400 122.341 122.820 -0.132 0.000 2.733 421 A HA 0.215 4.531 4.320 -0.008 0.000 0.210 421 A C 1.798 179.298 177.584 -0.139 0.000 2.062 421 A CA 0.370 52.321 52.037 -0.144 0.000 1.765 421 A CB -0.783 18.089 19.000 -0.214 0.000 1.287 421 A HN 0.053 nan 8.150 nan 0.000 0.395 422 V N -0.162 119.622 119.914 -0.217 0.000 2.370 422 V HA -0.300 3.815 4.120 -0.008 0.000 0.252 422 V C 2.242 178.316 176.094 -0.033 0.000 1.068 422 V CA 2.391 64.591 62.300 -0.167 0.000 1.061 422 V CB -1.373 30.302 31.823 -0.247 0.000 0.656 422 V HN 0.530 nan 8.190 nan 0.000 0.455 423 I N 0.132 120.608 120.570 -0.157 0.000 2.252 423 I HA -0.215 3.950 4.170 -0.008 0.000 0.245 423 I C 3.006 179.098 176.117 -0.043 0.000 1.102 423 I CA 1.836 63.010 61.300 -0.211 0.000 1.385 423 I CB -0.437 37.265 38.000 -0.495 0.000 1.064 423 I HN 0.369 nan 8.210 nan 0.000 0.414 424 Q N 0.641 120.394 119.800 -0.079 0.000 2.172 424 Q HA -0.173 4.162 4.340 -0.008 0.000 0.200 424 Q C 2.088 178.140 176.000 0.087 0.000 0.964 424 Q CA 0.980 56.746 55.803 -0.061 0.000 0.855 424 Q CB -0.136 28.605 28.738 0.004 0.000 0.918 424 Q HN 0.493 nan 8.270 nan 0.000 0.444 425 K N 0.221 120.694 120.400 0.122 0.000 2.147 425 K HA -0.145 4.170 4.320 -0.008 0.000 0.205 425 K C 1.836 178.552 176.600 0.193 0.000 1.049 425 K CA 1.067 57.450 56.287 0.159 0.000 0.936 425 K CB -0.139 32.419 32.500 0.096 0.000 0.722 425 K HN 0.112 nan 8.250 nan 0.000 0.446 426 F N 1.600 121.593 119.950 0.073 0.000 2.128 426 F HA -0.084 4.438 4.527 -0.008 0.000 0.295 426 F C 1.662 177.493 175.800 0.051 0.000 1.100 426 F CA 1.131 59.184 58.000 0.087 0.000 1.260 426 F CB -0.300 38.806 39.000 0.177 0.000 1.009 426 F HN -0.149 nan 8.300 nan 0.000 0.476 427 L N -1.019 120.056 121.223 -0.246 0.000 2.083 427 L HA -0.246 4.089 4.340 -0.008 0.000 0.209 427 L C 2.260 178.923 176.870 -0.346 0.000 1.083 427 L CA 1.253 55.831 54.840 -0.437 0.000 0.752 427 L CB -0.888 40.959 42.059 -0.354 0.000 0.899 427 L HN 0.163 nan 8.230 nan 0.000 0.433 428 Y N -0.747 119.477 120.300 -0.127 0.000 2.365 428 Y HA 0.005 4.552 4.550 -0.006 0.000 0.293 428 Y C 1.946 177.794 175.900 -0.086 0.000 1.119 428 Y CA 0.805 58.851 58.100 -0.089 0.000 1.203 428 Y CB 0.127 38.556 38.460 -0.051 0.000 1.026 428 Y HN 0.039 nan 8.280 nan 0.000 0.549 429 L N -2.164 119.104 121.223 0.075 0.000 3.174 429 L HA 0.377 4.712 4.340 -0.008 0.000 0.283 429 L C 1.197 178.082 176.870 0.025 0.000 1.187 429 L CA -0.172 54.700 54.840 0.053 0.000 1.018 429 L CB 0.235 42.344 42.059 0.084 0.000 1.433 429 L HN -0.038 nan 8.230 nan 0.000 0.593 430 G N 0.527 109.295 108.800 -0.053 0.000 2.606 430 G HA2 0.389 4.345 3.960 -0.008 0.000 0.252 430 G HA3 0.389 4.345 3.960 -0.008 0.000 0.252 430 G C -0.919 173.973 174.900 -0.013 0.000 1.206 430 G CA 0.137 45.255 45.100 0.031 0.000 0.861 430 G HN 0.279 nan 8.290 nan 0.000 0.561 431 D N -2.391 118.076 120.400 0.111 0.000 2.867 431 D HA 0.225 4.860 4.640 -0.008 0.000 0.308 431 D C 0.725 177.115 176.300 0.151 0.000 1.202 431 D CA -0.081 53.978 54.000 0.098 0.000 1.035 431 D CB 0.085 40.934 40.800 0.082 0.000 1.427 431 D HN 0.391 nan 8.370 nan 0.000 0.570 432 D N -0.861 119.617 120.400 0.129 0.000 2.311 432 D HA -0.180 4.455 4.640 -0.008 0.000 0.212 432 D C 1.484 177.827 176.300 0.070 0.000 0.972 432 D CA 0.864 54.928 54.000 0.106 0.000 0.887 432 D CB -0.082 40.777 40.800 0.099 0.000 0.915 432 D HN 0.250 nan 8.370 nan 0.000 0.497 433 R N -0.304 120.240 120.500 0.073 0.000 2.189 433 R HA 0.004 4.339 4.340 -0.008 0.000 0.223 433 R C 1.094 177.406 176.300 0.019 0.000 1.092 433 R CA 1.293 57.417 56.100 0.041 0.000 0.989 433 R CB -0.265 30.062 30.300 0.044 0.000 0.876 433 R HN 0.365 nan 8.270 nan 0.000 0.457 434 N N -0.269 118.466 118.700 0.058 0.000 2.373 434 N HA 0.094 4.830 4.740 -0.008 0.000 0.181 434 N C -0.172 175.258 175.510 -0.132 0.000 1.082 434 N CA 0.241 53.284 53.050 -0.012 0.000 0.885 434 N CB 0.553 39.115 38.487 0.126 0.000 0.977 434 N HN 0.045 nan 8.380 nan 0.000 0.462 435 I N 1.499 122.039 120.570 -0.050 0.000 2.282 435 I HA 0.081 4.246 4.170 -0.008 0.000 0.290 435 I C 0.708 176.747 176.117 -0.130 0.000 1.090 435 I CA -0.179 61.061 61.300 -0.100 0.000 1.231 435 I CB 0.892 38.894 38.000 0.003 0.000 1.434 435 I HN 0.100 nan 8.210 nan 0.000 0.487 436 E N 4.579 124.664 120.200 -0.191 0.000 2.060 436 E HA 0.053 4.398 4.350 -0.008 0.000 0.189 436 E C 0.086 176.585 176.600 -0.169 0.000 0.974 436 E CA 0.943 57.240 56.400 -0.171 0.000 0.808 436 E CB 0.339 29.920 29.700 -0.198 0.000 0.768 436 E HN 0.644 nan 8.360 nan 0.000 0.453 437 E N 0.195 120.289 120.200 -0.177 0.000 2.293 437 E HA 0.487 4.832 4.350 -0.008 0.000 0.270 437 E C -1.246 175.270 176.600 -0.140 0.000 0.879 437 E CA -0.523 55.774 56.400 -0.172 0.000 0.756 437 E CB 3.167 32.833 29.700 -0.057 0.000 1.208 437 E HN -0.212 nan 8.360 nan 0.000 0.428 438 V N 2.559 122.302 119.914 -0.286 0.000 2.588 438 V HA 0.394 4.509 4.120 -0.008 0.000 0.304 438 V C -1.435 174.455 176.094 -0.341 0.000 1.042 438 V CA -0.831 61.358 62.300 -0.185 0.000 0.877 438 V CB 1.006 32.726 31.823 -0.172 0.000 0.996 438 V HN 0.598 nan 8.190 nan 0.000 0.425 439 Y N 2.712 122.984 120.300 -0.047 0.000 2.376 439 Y HA 0.721 5.266 4.550 -0.008 0.000 0.340 439 Y C -0.166 175.695 175.900 -0.064 0.000 0.965 439 Y CA -0.932 57.155 58.100 -0.022 0.000 1.078 439 Y CB 2.313 40.765 38.460 -0.013 0.000 1.193 439 Y HN 0.370 nan 8.280 nan 0.000 0.452 440 V N 2.031 122.019 119.914 0.123 0.000 2.487 440 V HA 0.532 4.647 4.120 -0.008 0.000 0.298 440 V C 0.513 176.681 176.094 0.124 0.000 1.028 440 V CA -0.734 61.613 62.300 0.078 0.000 0.860 440 V CB 1.302 33.149 31.823 0.041 0.000 0.991 440 V HN 1.017 nan 8.190 nan 0.000 0.427 441 G N 3.490 112.357 108.800 0.111 0.000 2.341 441 G HA2 0.028 3.983 3.960 -0.008 0.000 0.292 441 G HA3 0.028 3.983 3.960 -0.008 0.000 0.292 441 G C 1.267 176.288 174.900 0.201 0.000 1.021 441 G CA 1.041 46.219 45.100 0.130 0.000 0.905 441 G HN 2.336 nan 8.290 nan 0.000 0.508 442 G N -2.356 106.642 108.800 0.330 0.000 2.267 442 G HA2 0.222 4.177 3.960 -0.008 0.000 0.257 442 G HA3 0.222 4.177 3.960 -0.008 0.000 0.257 442 G C 0.684 175.885 174.900 0.502 0.000 0.998 442 G CA 1.719 47.084 45.100 0.442 0.000 0.620 442 G HN 2.163 nan 8.290 nan 0.000 0.529 443 K N 0.561 121.172 120.400 0.351 0.000 2.201 443 K HA 0.782 5.097 4.320 -0.008 0.000 0.278 443 K C 0.326 177.050 176.600 0.206 0.000 1.027 443 K CA 0.370 56.825 56.287 0.281 0.000 0.909 443 K CB 0.804 33.397 32.500 0.154 0.000 1.062 443 K HN 0.794 nan 8.250 nan 0.000 0.465 444 Q N 1.702 121.556 119.800 0.091 0.000 2.281 444 Q HA 0.253 4.588 4.340 -0.008 0.000 0.267 444 Q C 0.650 176.530 176.000 -0.200 0.000 1.053 444 Q CA 0.043 55.636 55.803 -0.351 0.000 0.905 444 Q CB 0.753 29.258 28.738 -0.388 0.000 1.195 444 Q HN 0.650 nan 8.270 nan 0.000 0.398 445 V N 1.557 121.330 119.914 -0.235 0.000 3.661 445 V HA 0.310 4.425 4.120 -0.008 0.000 0.271 445 V C 0.197 176.113 176.094 -0.296 0.000 1.315 445 V CA -0.148 62.075 62.300 -0.129 0.000 1.072 445 V CB 0.748 32.556 31.823 -0.024 0.000 0.830 445 V HN 0.400 nan 8.190 nan 0.000 0.443 446 V N 0.896 120.556 119.914 -0.423 0.000 2.733 446 V HA 0.501 4.616 4.120 -0.008 0.000 0.306 446 V C -2.801 173.055 176.094 -0.395 0.000 1.084 446 V CA -1.901 60.042 62.300 -0.594 0.000 0.905 446 V CB 2.150 33.592 31.823 -0.636 0.000 1.010 446 V HN 0.101 nan 8.190 nan 0.000 0.424 447 P HA 0.081 nan 4.420 nan 0.000 0.265 447 P C -0.433 176.706 177.300 -0.268 0.000 1.187 447 P CA 0.228 63.156 63.100 -0.287 0.000 0.766 447 P CB 0.198 31.829 31.700 -0.114 0.000 0.820 448 F N 0.353 120.310 119.950 0.011 0.000 2.553 448 F HA 0.041 4.563 4.527 -0.008 0.000 0.356 448 F C 1.843 177.666 175.800 0.038 0.000 1.142 448 F CA 0.111 58.144 58.000 0.054 0.000 1.322 448 F CB 0.031 39.088 39.000 0.095 0.000 1.126 448 F HN 0.300 nan 8.300 nan 0.000 0.599 449 S N 0.000 115.835 115.700 0.225 0.000 2.498 449 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 449 S CA 0.000 58.271 58.200 0.119 0.000 1.107 449 S CB 0.000 63.248 63.200 0.079 0.000 0.593 449 S HN 0.000 nan 8.310 nan 0.000 0.517