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 1hdz_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEVKKP FSIEDVEVAP PKAYEVRIKM VAVGICGTDD DATA SEQUENCE HVVSGNLVTP LPVILGHEAA GIVESVGEGV TTVKPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKNPESNY CLKNDLGNPR GTLQDGTRRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDENAVAKI DAASPLEKVC LIGCGFSTGY GSAVNVAKVT PGSTCAVFGL DATA SEQUENCE GGVGLSAVMG CKAAGAARII AVDINKDKFA KAKELGATEC INPQDYKKPI DATA SEQUENCE QEVLKEMTDG GVDFSFEVIG RLDTMMASLL CCHEACGTSV IVGVPPASQN DATA SEQUENCE LSINPMLLLT GRTWKGAVYG GFKSKEGIPK LVADFMAKKF SLDALITHVL DATA SEQUENCE PFEKINEGFD LLHSGKSIRT VLTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.580 174.600 -0.034 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 2 T N 0.106 114.633 114.554 -0.045 0.000 2.812 2 T HA 0.278 4.627 4.350 -0.002 0.000 0.264 2 T C 1.171 175.818 174.700 -0.087 0.000 1.042 2 T CA 0.700 62.748 62.100 -0.087 0.000 1.140 2 T CB -0.581 68.214 68.868 -0.121 0.000 0.870 2 T HN 1.260 nan 8.240 nan 0.000 0.445 3 A N 1.265 124.047 122.820 -0.063 0.000 2.653 3 A HA 0.361 4.679 4.320 -0.002 0.000 0.227 3 A C 2.006 179.558 177.584 -0.053 0.000 1.066 3 A CA 0.745 52.750 52.037 -0.054 0.000 0.771 3 A CB -1.259 17.718 19.000 -0.037 0.000 0.980 3 A HN 1.623 nan 8.150 nan 0.000 0.507 4 G N 0.150 108.919 108.800 -0.052 0.000 2.284 4 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.268 4 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.268 4 G C 0.521 175.393 174.900 -0.048 0.000 0.980 4 G CA 1.344 46.416 45.100 -0.047 0.000 0.631 4 G HN 0.984 nan 8.290 nan 0.000 0.548 5 K N 0.285 120.651 120.400 -0.057 0.000 2.281 5 K HA 0.606 4.925 4.320 -0.002 0.000 0.242 5 K C 0.299 176.858 176.600 -0.067 0.000 0.971 5 K CA -0.738 55.517 56.287 -0.053 0.000 0.834 5 K CB 2.052 34.523 32.500 -0.048 0.000 1.181 5 K HN 0.025 nan 8.250 nan 0.000 0.435 6 V N 4.819 124.701 119.914 -0.052 0.000 2.493 6 V HA -0.000 4.118 4.120 -0.002 0.000 0.292 6 V C 0.786 176.838 176.094 -0.070 0.000 1.016 6 V CA 0.388 62.658 62.300 -0.050 0.000 1.097 6 V CB -0.020 31.788 31.823 -0.024 0.000 0.947 6 V HN 0.532 nan 8.190 nan 0.000 0.479 7 I N 5.440 125.948 120.570 -0.104 0.000 2.577 7 I HA 0.396 4.564 4.170 -0.002 0.000 0.300 7 I C 0.191 176.276 176.117 -0.053 0.000 0.990 7 I CA -0.462 60.748 61.300 -0.151 0.000 1.283 7 I CB 1.393 39.177 38.000 -0.359 0.000 1.411 7 I HN 0.555 nan 8.210 nan 0.000 0.515 8 K N 5.366 125.749 120.400 -0.027 0.000 2.345 8 K HA 0.652 4.970 4.320 -0.002 0.000 0.255 8 K C -1.058 175.579 176.600 0.061 0.000 0.934 8 K CA -0.396 55.910 56.287 0.032 0.000 0.801 8 K CB 1.469 33.988 32.500 0.032 0.000 1.137 8 K HN 0.903 nan 8.250 nan 0.000 0.424 9 C N 0.175 119.538 119.300 0.105 0.000 3.251 9 C HA 0.618 5.077 4.460 -0.002 0.000 0.376 9 C C -1.662 173.413 174.990 0.142 0.000 1.791 9 C CA -1.250 57.857 59.018 0.147 0.000 1.163 9 C CB 0.959 28.840 27.740 0.235 0.000 2.128 9 C HN 0.627 nan 8.230 nan 0.000 0.429 10 K N 1.137 121.637 120.400 0.168 0.000 2.138 10 K HA 0.834 5.153 4.320 -0.002 0.000 0.263 10 K C -0.393 176.336 176.600 0.215 0.000 0.965 10 K CA 0.175 56.591 56.287 0.216 0.000 0.868 10 K CB 1.636 34.324 32.500 0.314 0.000 1.083 10 K HN 1.288 nan 8.250 nan 0.000 0.443 11 A N 0.940 123.904 122.820 0.240 0.000 2.517 11 A HA 0.639 4.958 4.320 -0.002 0.000 0.297 11 A C -1.175 176.527 177.584 0.197 0.000 1.050 11 A CA -0.750 51.411 52.037 0.207 0.000 0.694 11 A CB 1.479 20.447 19.000 -0.054 0.000 1.277 11 A HN 0.605 nan 8.150 nan 0.000 0.400 12 A N 1.774 124.710 122.820 0.194 0.000 2.350 12 A HA 0.562 4.881 4.320 -0.002 0.000 0.293 12 A C -0.162 177.322 177.584 -0.166 0.000 1.231 12 A CA -0.122 51.830 52.037 -0.141 0.000 0.883 12 A CB -0.401 18.250 19.000 -0.581 0.000 1.133 12 A HN 1.255 nan 8.150 nan 0.000 0.533 13 V N 3.933 123.826 119.914 -0.034 0.000 2.435 13 V HA 0.350 4.469 4.120 -0.002 0.000 0.290 13 V C -0.170 175.922 176.094 -0.003 0.000 1.030 13 V CA -0.575 61.641 62.300 -0.140 0.000 0.881 13 V CB 1.403 33.070 31.823 -0.260 0.000 0.983 13 V HN 0.788 nan 8.190 nan 0.000 0.445 14 L N 4.130 125.348 121.223 -0.008 0.000 2.265 14 L HA 0.447 4.785 4.340 -0.002 0.000 0.289 14 L C -0.093 176.697 176.870 -0.134 0.000 1.033 14 L CA 0.324 55.231 54.840 0.111 0.000 0.814 14 L CB 0.999 43.155 42.059 0.162 0.000 1.203 14 L HN 0.736 nan 8.230 nan 0.000 0.423 15 W N 2.424 123.761 121.300 0.061 0.000 2.704 15 W HA 0.281 4.939 4.660 -0.002 0.000 0.266 15 W C 0.768 177.306 176.519 0.032 0.000 1.266 15 W CA -0.095 57.279 57.345 0.049 0.000 1.377 15 W CB 0.454 29.934 29.460 0.033 0.000 1.082 15 W HN 0.500 nan 8.180 nan 0.000 0.608 16 E N -0.987 119.323 120.200 0.184 0.000 2.429 16 E HA 0.360 4.708 4.350 -0.002 0.000 0.276 16 E C -1.243 175.376 176.600 0.032 0.000 0.953 16 E CA -0.835 55.627 56.400 0.104 0.000 0.787 16 E CB 2.387 32.150 29.700 0.104 0.000 1.307 16 E HN -0.331 nan 8.360 nan 0.000 0.458 17 V N 2.989 122.914 119.914 0.018 0.000 2.732 17 V HA 0.216 4.335 4.120 -0.002 0.000 0.297 17 V C -0.309 175.770 176.094 -0.024 0.000 1.060 17 V CA 0.351 62.647 62.300 -0.008 0.000 1.038 17 V CB 0.695 32.524 31.823 0.011 0.000 1.003 17 V HN 0.853 nan 8.190 nan 0.000 0.481 18 K N 2.101 122.473 120.400 -0.047 0.000 3.096 18 K HA -0.192 4.126 4.320 -0.002 0.000 0.266 18 K C -0.521 176.043 176.600 -0.061 0.000 1.043 18 K CA 0.676 56.935 56.287 -0.045 0.000 0.758 18 K CB -0.796 31.694 32.500 -0.017 0.000 1.260 18 K HN 0.531 nan 8.250 nan 0.000 0.481 19 K N 0.228 120.563 120.400 -0.109 0.000 2.435 19 K HA 0.427 4.745 4.320 -0.002 0.000 0.251 19 K C -2.583 173.898 176.600 -0.199 0.000 0.954 19 K CA -2.046 54.182 56.287 -0.097 0.000 0.820 19 K CB 1.307 33.787 32.500 -0.033 0.000 1.292 19 K HN -0.193 nan 8.250 nan 0.000 0.436 20 P HA 0.114 nan 4.420 nan 0.000 0.271 20 P C -0.610 176.600 177.300 -0.151 0.000 1.218 20 P CA -0.145 62.836 63.100 -0.200 0.000 0.780 20 P CB 0.321 31.961 31.700 -0.101 0.000 0.901 21 F N 0.356 120.204 119.950 -0.171 0.000 2.506 21 F HA 0.076 4.602 4.527 -0.002 0.000 0.351 21 F C 1.432 177.192 175.800 -0.066 0.000 1.136 21 F CA 0.629 58.542 58.000 -0.145 0.000 1.298 21 F CB 0.159 38.989 39.000 -0.283 0.000 1.145 21 F HN 0.166 nan 8.300 nan 0.000 0.593 22 S N 3.355 119.224 115.700 0.281 0.000 2.429 22 S HA 0.495 4.964 4.470 -0.002 0.000 0.302 22 S C -0.381 174.292 174.600 0.122 0.000 1.115 22 S CA -0.518 57.800 58.200 0.197 0.000 1.095 22 S CB 0.480 63.872 63.200 0.320 0.000 0.987 22 S HN 0.279 nan 8.310 nan 0.000 0.474 23 I N 3.718 124.297 120.570 0.015 0.000 2.396 23 I HA 0.260 4.428 4.170 -0.002 0.000 0.289 23 I C 0.693 176.854 176.117 0.073 0.000 1.056 23 I CA 0.607 61.897 61.300 -0.018 0.000 1.365 23 I CB 0.401 38.317 38.000 -0.140 0.000 1.407 23 I HN 0.629 nan 8.210 nan 0.000 0.509 24 E N 4.136 124.413 120.200 0.128 0.000 2.450 24 E HA 0.389 4.737 4.350 -0.002 0.000 0.272 24 E C -1.403 175.279 176.600 0.136 0.000 0.967 24 E CA -0.960 55.526 56.400 0.143 0.000 0.818 24 E CB 1.651 31.485 29.700 0.223 0.000 1.401 24 E HN 0.399 nan 8.360 nan 0.000 0.450 25 D N 1.852 122.326 120.400 0.123 0.000 2.329 25 D HA 0.306 4.944 4.640 -0.002 0.000 0.232 25 D C -0.563 175.805 176.300 0.114 0.000 1.088 25 D CA -0.075 53.991 54.000 0.110 0.000 0.835 25 D CB 1.647 42.500 40.800 0.089 0.000 1.078 25 D HN 0.201 nan 8.370 nan 0.000 0.495 26 V N -0.159 119.819 119.914 0.108 0.000 3.001 26 V HA 0.630 4.749 4.120 -0.002 0.000 0.314 26 V C -0.634 175.534 176.094 0.123 0.000 1.099 26 V CA -1.074 61.294 62.300 0.113 0.000 0.989 26 V CB 2.331 34.198 31.823 0.074 0.000 1.040 26 V HN 0.162 nan 8.190 nan 0.000 0.434 27 E N 1.465 121.746 120.200 0.135 0.000 2.133 27 E HA 0.614 4.963 4.350 -0.002 0.000 0.274 27 E C -0.904 175.792 176.600 0.161 0.000 0.930 27 E CA -0.454 56.012 56.400 0.111 0.000 0.770 27 E CB 1.869 31.613 29.700 0.073 0.000 1.104 27 E HN 0.619 nan 8.360 nan 0.000 0.403 28 V N 3.121 123.116 119.914 0.135 0.000 2.333 28 V HA 0.500 4.619 4.120 -0.002 0.000 0.274 28 V C 0.440 176.525 176.094 -0.016 0.000 1.028 28 V CA -0.755 61.612 62.300 0.112 0.000 0.851 28 V CB 0.957 32.882 31.823 0.170 0.000 1.000 28 V HN 0.853 nan 8.190 nan 0.000 0.456 29 A N 9.084 131.864 122.820 -0.066 0.000 2.366 29 A HA 0.570 4.889 4.320 -0.002 0.000 0.250 29 A C -2.042 175.499 177.584 -0.072 0.000 1.099 29 A CA -0.919 51.079 52.037 -0.066 0.000 0.794 29 A CB -0.138 18.817 19.000 -0.073 0.000 1.056 29 A HN 0.648 nan 8.150 nan 0.000 0.499 30 P HA 0.246 nan 4.420 nan 0.000 0.277 30 P C -2.747 174.517 177.300 -0.060 0.000 1.240 30 P CA -1.465 61.598 63.100 -0.062 0.000 0.798 30 P CB -0.045 31.620 31.700 -0.057 0.000 0.979 31 P HA 0.072 nan 4.420 nan 0.000 0.263 31 P C 0.145 177.409 177.300 -0.061 0.000 1.195 31 P CA 0.489 63.557 63.100 -0.054 0.000 0.762 31 P CB 0.727 32.400 31.700 -0.046 0.000 0.799 32 K N 1.880 122.245 120.400 -0.057 0.000 2.731 32 K HA 0.491 4.809 4.320 -0.002 0.000 0.284 32 K C 0.669 177.216 176.600 -0.089 0.000 1.027 32 K CA -0.677 55.575 56.287 -0.058 0.000 1.040 32 K CB 0.163 32.641 32.500 -0.037 0.000 1.334 32 K HN 0.476 nan 8.250 nan 0.000 0.498 33 A N 0.263 123.018 122.820 -0.109 0.000 2.388 33 A HA 0.218 4.537 4.320 -0.002 0.000 0.257 33 A C -0.733 176.717 177.584 -0.222 0.000 1.095 33 A CA -0.054 51.811 52.037 -0.287 0.000 0.791 33 A CB -0.576 18.224 19.000 -0.334 0.000 1.029 33 A HN 0.731 nan 8.150 nan 0.000 0.489 34 Y N -1.297 118.986 120.300 -0.028 0.000 4.490 34 Y HA -0.211 4.337 4.550 -0.002 0.000 0.233 34 Y C 0.408 176.287 175.900 -0.034 0.000 1.101 34 Y CA 1.341 59.423 58.100 -0.030 0.000 2.010 34 Y CB -2.327 36.114 38.460 -0.032 0.000 1.622 34 Y HN 0.816 nan 8.280 nan 0.000 0.675 35 E N -0.942 119.261 120.200 0.005 0.000 2.339 35 E HA 0.863 5.212 4.350 -0.002 0.000 0.262 35 E C -0.811 175.781 176.600 -0.014 0.000 0.934 35 E CA -1.287 55.113 56.400 0.001 0.000 0.802 35 E CB 2.935 32.623 29.700 -0.021 0.000 1.275 35 E HN -0.099 nan 8.360 nan 0.000 0.427 36 V N 1.037 120.949 119.914 -0.003 0.000 2.808 36 V HA 0.408 4.526 4.120 -0.002 0.000 0.308 36 V C -0.833 175.270 176.094 0.015 0.000 1.099 36 V CA -0.786 61.515 62.300 0.002 0.000 0.920 36 V CB 2.168 33.997 31.823 0.010 0.000 1.014 36 V HN 0.531 nan 8.190 nan 0.000 0.425 37 R N 3.333 123.847 120.500 0.024 0.000 2.393 37 R HA 0.833 5.171 4.340 -0.002 0.000 0.310 37 R C -1.415 174.938 176.300 0.089 0.000 0.968 37 R CA -0.375 55.761 56.100 0.060 0.000 0.867 37 R CB 1.276 31.603 30.300 0.045 0.000 1.124 37 R HN 0.717 nan 8.270 nan 0.000 0.450 38 I N 2.604 123.238 120.570 0.107 0.000 2.689 38 I HA 0.351 4.520 4.170 -0.002 0.000 0.299 38 I C -0.592 175.510 176.117 -0.024 0.000 1.059 38 I CA -0.951 60.373 61.300 0.040 0.000 1.055 38 I CB 2.283 40.279 38.000 -0.006 0.000 1.243 38 I HN 0.438 nan 8.210 nan 0.000 0.425 39 K N 5.672 125.958 120.400 -0.190 0.000 2.240 39 K HA 0.442 4.761 4.320 -0.002 0.000 0.271 39 K C -0.780 175.522 176.600 -0.497 0.000 1.018 39 K CA -0.735 55.185 56.287 -0.612 0.000 0.874 39 K CB 0.866 33.017 32.500 -0.582 0.000 1.098 39 K HN 0.494 nan 8.250 nan 0.000 0.458 40 M N 4.959 124.136 119.600 -0.706 0.000 2.292 40 M HA 0.005 4.484 4.480 -0.002 0.000 0.342 40 M C 0.766 176.630 176.300 -0.727 0.000 1.538 40 M CA 0.233 55.068 55.300 -0.776 0.000 1.163 40 M CB 0.693 32.564 32.600 -1.215 0.000 1.823 40 M HN 0.471 nan 8.290 nan 0.000 0.462 41 V N 2.665 122.407 119.914 -0.287 0.000 2.599 41 V HA 0.197 4.316 4.120 -0.002 0.000 0.245 41 V C 0.845 177.054 176.094 0.192 0.000 1.046 41 V CA 1.057 63.327 62.300 -0.051 0.000 1.065 41 V CB 0.116 31.914 31.823 -0.041 0.000 0.703 41 V HN 0.897 nan 8.190 nan 0.000 0.464 42 A N -0.728 122.190 122.820 0.163 0.000 2.517 42 A HA 0.715 5.034 4.320 -0.002 0.000 0.297 42 A C -1.503 176.213 177.584 0.220 0.000 1.050 42 A CA -0.306 51.874 52.037 0.239 0.000 0.694 42 A CB 2.038 21.107 19.000 0.115 0.000 1.277 42 A HN -0.056 nan 8.150 nan 0.000 0.400 43 V N 1.631 121.715 119.914 0.284 0.000 2.531 43 V HA 0.693 4.812 4.120 -0.002 0.000 0.301 43 V C 0.737 176.946 176.094 0.192 0.000 1.034 43 V CA -0.006 62.453 62.300 0.267 0.000 0.865 43 V CB 1.918 34.025 31.823 0.472 0.000 0.995 43 V HN 1.348 nan 8.190 nan 0.000 0.424 44 G N 4.315 113.184 108.800 0.116 0.000 2.400 44 G HA2 0.663 4.622 3.960 -0.002 0.000 0.301 44 G HA3 0.663 4.622 3.960 -0.002 0.000 0.301 44 G C -0.638 174.309 174.900 0.077 0.000 1.154 44 G CA -0.545 44.596 45.100 0.068 0.000 0.852 44 G HN 0.628 nan 8.290 nan 0.000 0.511 45 I N 0.913 121.503 120.570 0.034 0.000 2.315 45 I HA 0.236 4.404 4.170 -0.002 0.000 0.291 45 I C 0.156 176.200 176.117 -0.121 0.000 1.006 45 I CA -0.356 60.937 61.300 -0.012 0.000 1.265 45 I CB 1.241 39.129 38.000 -0.187 0.000 1.387 45 I HN 0.361 nan 8.210 nan 0.000 0.475 46 C N 4.717 123.936 119.300 -0.135 0.000 2.454 46 C HA 0.570 5.029 4.460 -0.002 0.000 0.336 46 C C 1.820 176.731 174.990 -0.133 0.000 1.189 46 C CA -0.260 58.684 59.018 -0.123 0.000 1.877 46 C CB 0.946 28.608 27.740 -0.130 0.000 2.348 46 C HN 1.018 nan 8.230 nan 0.000 0.508 47 G N 2.359 111.079 108.800 -0.134 0.000 2.469 47 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.220 47 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.220 47 G C 1.328 175.937 174.900 -0.485 0.000 1.136 47 G CA 1.857 46.812 45.100 -0.241 0.000 0.759 47 G HN 0.835 nan 8.290 nan 0.000 0.562 48 T N 0.931 115.363 114.554 -0.204 0.000 2.833 48 T HA -0.089 4.260 4.350 -0.002 0.000 0.269 48 T C 1.929 176.665 174.700 0.060 0.000 1.054 48 T CA 1.342 63.404 62.100 -0.063 0.000 1.135 48 T CB -0.226 68.670 68.868 0.047 0.000 0.869 48 T HN 0.259 nan 8.240 nan 0.000 0.466 49 D N 1.200 121.671 120.400 0.117 0.000 2.097 49 D HA -0.128 4.511 4.640 -0.002 0.000 0.195 49 D C 2.034 178.453 176.300 0.197 0.000 0.989 49 D CA 0.984 55.060 54.000 0.127 0.000 0.827 49 D CB -0.365 40.609 40.800 0.290 0.000 0.966 49 D HN 0.308 nan 8.370 nan 0.000 0.456 50 D N 0.172 120.642 120.400 0.116 0.000 2.123 50 D HA -0.166 4.473 4.640 -0.002 0.000 0.196 50 D C 1.756 178.148 176.300 0.152 0.000 0.992 50 D CA 0.866 54.985 54.000 0.198 0.000 0.833 50 D CB 0.046 40.869 40.800 0.038 0.000 0.954 50 D HN 0.297 nan 8.370 nan 0.000 0.455 51 H N -0.242 118.911 119.070 0.138 0.000 2.456 51 H HA -0.057 4.498 4.556 -0.002 0.000 0.296 51 H C 2.314 177.692 175.328 0.082 0.000 1.079 51 H CA 0.472 56.579 56.048 0.098 0.000 1.322 51 H CB -0.324 29.494 29.762 0.093 0.000 1.388 51 H HN 0.133 nan 8.280 nan 0.000 0.538 52 V N 0.150 120.157 119.914 0.156 0.000 2.488 52 V HA -0.142 3.976 4.120 -0.002 0.000 0.246 52 V C 2.688 178.812 176.094 0.050 0.000 1.046 52 V CA 0.931 63.275 62.300 0.072 0.000 1.053 52 V CB -0.601 31.183 31.823 -0.065 0.000 0.679 52 V HN 0.180 nan 8.190 nan 0.000 0.458 53 V N 0.422 120.374 119.914 0.064 0.000 2.295 53 V HA -0.237 3.881 4.120 -0.002 0.000 0.246 53 V C 2.575 178.687 176.094 0.029 0.000 1.049 53 V CA 2.391 64.686 62.300 -0.008 0.000 1.024 53 V CB -0.845 30.976 31.823 -0.004 0.000 0.648 53 V HN 0.579 nan 8.190 nan 0.000 0.447 54 S N -0.205 115.546 115.700 0.084 0.000 2.382 54 S HA 0.017 4.486 4.470 -0.002 0.000 0.228 54 S C 1.720 176.347 174.600 0.045 0.000 1.027 54 S CA 1.342 59.578 58.200 0.062 0.000 0.991 54 S CB -0.188 63.066 63.200 0.091 0.000 0.823 54 S HN 1.041 nan 8.310 nan 0.000 0.469 55 G N 0.867 109.702 108.800 0.059 0.000 2.168 55 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.197 55 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.197 55 G C 0.546 175.476 174.900 0.050 0.000 0.997 55 G CA 0.186 45.313 45.100 0.045 0.000 0.658 55 G HN 0.391 nan 8.290 nan 0.000 0.513 56 N N -0.503 118.239 118.700 0.069 0.000 2.416 56 N HA 0.176 4.915 4.740 -0.002 0.000 0.177 56 N C 0.493 176.033 175.510 0.050 0.000 1.036 56 N CA 0.687 53.758 53.050 0.035 0.000 0.901 56 N CB 0.254 38.728 38.487 -0.021 0.000 0.976 56 N HN 0.542 nan 8.380 nan 0.000 0.444 57 L N 1.183 122.475 121.223 0.114 0.000 2.345 57 L HA 0.395 4.734 4.340 -0.002 0.000 0.274 57 L C -0.881 176.061 176.870 0.121 0.000 0.999 57 L CA -0.622 54.297 54.840 0.132 0.000 0.849 57 L CB 1.510 43.706 42.059 0.228 0.000 1.220 57 L HN -0.309 nan 8.230 nan 0.000 0.422 58 V N 4.112 124.077 119.914 0.085 0.000 2.614 58 V HA 0.536 4.655 4.120 -0.002 0.000 0.291 58 V C 0.490 176.635 176.094 0.085 0.000 1.049 58 V CA 0.186 62.527 62.300 0.069 0.000 1.038 58 V CB 1.264 33.114 31.823 0.045 0.000 0.980 58 V HN 0.888 nan 8.190 nan 0.000 0.481 59 T N 5.382 119.979 114.554 0.071 0.000 2.885 59 T HA 0.451 4.799 4.350 -0.002 0.000 0.322 59 T C -2.950 171.740 174.700 -0.017 0.000 1.387 59 T CA -1.034 61.108 62.100 0.070 0.000 1.041 59 T CB 2.054 71.042 68.868 0.200 0.000 1.287 59 T HN 0.444 nan 8.240 nan 0.000 0.491 60 P HA 0.360 nan 4.420 nan 0.000 0.267 60 P C -0.865 176.259 177.300 -0.294 0.000 1.209 60 P CA -0.123 62.771 63.100 -0.343 0.000 0.763 60 P CB 0.273 31.523 31.700 -0.751 0.000 0.816 61 L N 5.578 126.750 121.223 -0.085 0.000 2.334 61 L HA 0.537 4.875 4.340 -0.002 0.000 0.270 61 L C -1.831 175.150 176.870 0.184 0.000 1.018 61 L CA -2.371 52.499 54.840 0.049 0.000 0.811 61 L CB 1.410 43.493 42.059 0.041 0.000 1.271 61 L HN 0.245 nan 8.230 nan 0.000 0.443 62 P HA 0.163 nan 4.420 nan 0.000 0.272 62 P C -0.987 176.304 177.300 -0.013 0.000 1.230 62 P CA -0.089 62.933 63.100 -0.130 0.000 0.788 62 P CB 1.850 33.191 31.700 -0.598 0.000 0.949 63 V N 1.392 121.238 119.914 -0.113 0.000 3.216 63 V HA 0.486 4.605 4.120 -0.002 0.000 0.302 63 V C -1.363 174.664 176.094 -0.112 0.000 1.286 63 V CA -1.019 61.272 62.300 -0.014 0.000 1.048 63 V CB 2.298 34.167 31.823 0.076 0.000 1.081 63 V HN 0.334 nan 8.190 nan 0.000 0.442 64 I N 5.133 125.633 120.570 -0.118 0.000 2.355 64 I HA 0.410 4.579 4.170 -0.002 0.000 0.288 64 I C 0.111 176.198 176.117 -0.051 0.000 0.999 64 I CA -0.260 60.940 61.300 -0.167 0.000 1.163 64 I CB 1.483 39.207 38.000 -0.461 0.000 1.316 64 I HN 0.510 nan 8.210 nan 0.000 0.454 65 L N 5.111 126.299 121.223 -0.058 0.000 2.682 65 L HA 0.766 5.104 4.340 -0.002 0.000 0.209 65 L C 0.658 177.167 176.870 -0.603 0.000 1.195 65 L CA -0.554 54.116 54.840 -0.284 0.000 0.869 65 L CB 0.324 42.222 42.059 -0.268 0.000 1.599 65 L HN 0.760 nan 8.230 nan 0.000 0.518 66 G N -0.402 107.862 108.800 -0.893 0.000 2.911 66 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.686 66 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.686 66 G C -0.488 174.294 174.900 -0.196 0.000 1.136 66 G CA -0.094 44.309 45.100 -1.161 0.000 0.764 66 G HN 1.111 nan 8.290 nan 0.000 0.626 67 H N -0.410 118.585 119.070 -0.126 0.000 3.749 67 H HA 0.236 4.790 4.556 -0.002 0.000 0.266 67 H C 0.111 175.477 175.328 0.062 0.000 1.123 67 H CA 0.405 56.471 56.048 0.031 0.000 1.189 67 H CB 0.463 30.255 29.762 0.050 0.000 1.731 67 H HN 0.627 nan 8.280 nan 0.000 0.863 68 E N 1.651 121.682 120.200 -0.281 0.000 2.109 68 E HA 0.650 4.999 4.350 -0.002 0.000 0.278 68 E C -0.922 175.683 176.600 0.007 0.000 0.954 68 E CA -0.440 55.915 56.400 -0.076 0.000 0.779 68 E CB 1.123 30.732 29.700 -0.152 0.000 1.093 68 E HN 0.510 nan 8.360 nan 0.000 0.401 69 A N 2.821 125.673 122.820 0.054 0.000 2.544 69 A HA 0.771 5.090 4.320 -0.002 0.000 0.291 69 A C -1.762 175.837 177.584 0.025 0.000 1.055 69 A CA -0.184 51.880 52.037 0.044 0.000 0.651 69 A CB 1.168 20.189 19.000 0.035 0.000 1.296 69 A HN 0.658 nan 8.150 nan 0.000 0.431 70 A N -0.620 122.202 122.820 0.002 0.000 2.475 70 A HA 1.010 5.329 4.320 -0.002 0.000 0.301 70 A C 0.002 177.555 177.584 -0.053 0.000 1.059 70 A CA 0.067 52.090 52.037 -0.022 0.000 0.710 70 A CB 1.567 20.549 19.000 -0.030 0.000 1.288 70 A HN 2.622 nan 8.150 nan 0.000 0.408 71 G N -0.419 108.343 108.800 -0.064 0.000 2.619 71 G HA2 0.599 4.558 3.960 -0.002 0.000 0.305 71 G HA3 0.599 4.558 3.960 -0.002 0.000 0.305 71 G C -1.678 173.177 174.900 -0.074 0.000 1.330 71 G CA -0.533 44.505 45.100 -0.105 0.000 0.789 71 G HN 0.759 nan 8.290 nan 0.000 0.487 72 I N 0.079 120.598 120.570 -0.086 0.000 2.569 72 I HA 0.404 4.572 4.170 -0.002 0.000 0.296 72 I C -0.130 175.967 176.117 -0.032 0.000 1.028 72 I CA -1.120 60.151 61.300 -0.050 0.000 1.082 72 I CB 2.440 40.413 38.000 -0.046 0.000 1.264 72 I HN 0.166 nan 8.210 nan 0.000 0.429 73 V N 5.535 125.442 119.914 -0.011 0.000 2.470 73 V HA 0.047 4.165 4.120 -0.002 0.000 0.276 73 V C 0.992 177.101 176.094 0.025 0.000 1.040 73 V CA 0.195 62.499 62.300 0.007 0.000 1.008 73 V CB 0.861 32.686 31.823 0.003 0.000 0.990 73 V HN 0.870 nan 8.190 nan 0.000 0.477 74 E N 3.646 123.880 120.200 0.057 0.000 2.033 74 E HA 0.024 4.372 4.350 -0.002 0.000 0.197 74 E C 0.655 177.277 176.600 0.037 0.000 0.955 74 E CA 0.899 57.349 56.400 0.083 0.000 0.855 74 E CB 0.518 30.334 29.700 0.192 0.000 0.841 74 E HN 0.758 nan 8.360 nan 0.000 0.476 75 S N 0.752 116.466 115.700 0.022 0.000 2.536 75 S HA 0.551 5.020 4.470 -0.002 0.000 0.298 75 S C -0.191 174.402 174.600 -0.011 0.000 1.083 75 S CA -0.793 57.404 58.200 -0.005 0.000 0.995 75 S CB 1.859 65.046 63.200 -0.022 0.000 1.058 75 S HN 0.235 nan 8.310 nan 0.000 0.488 76 V N -0.104 119.795 119.914 -0.024 0.000 2.630 76 V HA 0.950 5.069 4.120 -0.002 0.000 0.305 76 V C 0.713 176.772 176.094 -0.058 0.000 1.046 76 V CA -0.362 61.918 62.300 -0.034 0.000 0.934 76 V CB 0.737 32.542 31.823 -0.031 0.000 1.003 76 V HN 1.140 nan 8.190 nan 0.000 0.451 77 G N 1.994 110.746 108.800 -0.079 0.000 2.535 77 G HA2 0.393 4.352 3.960 -0.002 0.000 0.282 77 G HA3 0.393 4.352 3.960 -0.002 0.000 0.282 77 G C -0.338 174.461 174.900 -0.168 0.000 1.350 77 G CA -0.666 44.365 45.100 -0.114 0.000 1.039 77 G HN 0.894 nan 8.290 nan 0.000 0.509 78 E N -0.916 119.152 120.200 -0.219 0.000 2.331 78 E HA 0.414 4.763 4.350 -0.002 0.000 0.272 78 E C 0.975 177.274 176.600 -0.501 0.000 1.036 78 E CA 0.795 57.036 56.400 -0.264 0.000 0.864 78 E CB 0.896 30.474 29.700 -0.203 0.000 1.035 78 E HN 0.855 nan 8.360 nan 0.000 0.408 79 G N 2.089 110.684 108.800 -0.341 0.000 2.195 79 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.246 79 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.246 79 G C 0.250 175.064 174.900 -0.142 0.000 0.984 79 G CA 0.037 44.951 45.100 -0.310 0.000 0.633 79 G HN 0.469 nan 8.290 nan 0.000 0.525 80 V N 2.171 121.994 119.914 -0.152 0.000 2.390 80 V HA 0.381 4.500 4.120 -0.002 0.000 0.260 80 V C 1.687 177.779 176.094 -0.002 0.000 1.043 80 V CA 1.539 63.820 62.300 -0.031 0.000 1.047 80 V CB 0.809 32.603 31.823 -0.048 0.000 1.066 80 V HN 0.493 nan 8.190 nan 0.000 0.481 81 T N 2.294 116.869 114.554 0.034 0.000 3.065 81 T HA -0.073 4.276 4.350 -0.002 0.000 0.252 81 T C 1.682 176.393 174.700 0.017 0.000 1.099 81 T CA 1.225 63.340 62.100 0.025 0.000 1.063 81 T CB 0.004 68.896 68.868 0.040 0.000 0.948 81 T HN 0.852 nan 8.240 nan 0.000 0.506 82 T N -0.429 114.136 114.554 0.018 0.000 3.040 82 T HA 0.335 4.684 4.350 -0.002 0.000 0.252 82 T C 0.543 175.244 174.700 0.002 0.000 1.064 82 T CA 0.405 62.510 62.100 0.009 0.000 1.110 82 T CB -0.136 68.738 68.868 0.010 0.000 0.921 82 T HN 0.287 nan 8.240 nan 0.000 0.480 83 V N -1.193 118.722 119.914 0.002 0.000 2.823 83 V HA 0.792 4.911 4.120 -0.002 0.000 0.312 83 V C -1.192 174.899 176.094 -0.005 0.000 1.072 83 V CA -1.391 60.908 62.300 -0.002 0.000 0.937 83 V CB 2.340 34.162 31.823 -0.002 0.000 1.013 83 V HN 0.013 nan 8.190 nan 0.000 0.430 84 K N 2.277 122.674 120.400 -0.005 0.000 2.281 84 K HA 0.626 4.945 4.320 -0.002 0.000 0.242 84 K C -2.940 173.657 176.600 -0.005 0.000 0.971 84 K CA -2.203 54.079 56.287 -0.007 0.000 0.834 84 K CB 2.099 34.595 32.500 -0.006 0.000 1.181 84 K HN 0.443 nan 8.250 nan 0.000 0.435 85 P HA -0.055 nan 4.420 nan 0.000 0.265 85 P C 0.716 178.017 177.300 0.001 0.000 1.187 85 P CA 1.299 64.399 63.100 0.000 0.000 0.766 85 P CB 0.354 32.054 31.700 -0.000 0.000 0.820 86 G N 2.005 110.806 108.800 0.003 0.000 2.299 86 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.237 86 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.237 86 G C 0.104 175.001 174.900 -0.005 0.000 1.027 86 G CA -0.223 44.877 45.100 -0.000 0.000 0.619 86 G HN 0.517 nan 8.290 nan 0.000 0.513 87 D N 1.751 122.148 120.400 -0.005 0.000 2.455 87 D HA 0.348 4.987 4.640 -0.002 0.000 0.241 87 D C 0.824 177.117 176.300 -0.011 0.000 1.138 87 D CA 0.408 54.404 54.000 -0.007 0.000 0.877 87 D CB 0.703 41.499 40.800 -0.007 0.000 1.187 87 D HN 0.370 nan 8.370 nan 0.000 0.451 88 K N 0.835 121.227 120.400 -0.013 0.000 2.350 88 K HA 0.360 4.679 4.320 -0.002 0.000 0.279 88 K C -0.559 176.030 176.600 -0.019 0.000 1.027 88 K CA -0.247 56.029 56.287 -0.019 0.000 0.969 88 K CB 0.994 33.483 32.500 -0.018 0.000 0.954 88 K HN 0.102 nan 8.250 nan 0.000 0.474 89 V N 4.785 124.685 119.914 -0.023 0.000 2.971 89 V HA 0.438 4.557 4.120 -0.002 0.000 0.309 89 V C -1.081 175.004 176.094 -0.015 0.000 1.130 89 V CA -0.827 61.463 62.300 -0.017 0.000 0.964 89 V CB 2.108 33.923 31.823 -0.013 0.000 1.029 89 V HN 0.609 nan 8.190 nan 0.000 0.427 90 I N 6.773 127.341 120.570 -0.005 0.000 2.410 90 I HA 0.415 4.584 4.170 -0.002 0.000 0.286 90 I C -2.458 173.682 176.117 0.039 0.000 1.009 90 I CA -1.886 59.424 61.300 0.015 0.000 1.111 90 I CB 2.743 40.751 38.000 0.014 0.000 1.262 90 I HN 0.444 nan 8.210 nan 0.000 0.443 91 P HA 0.242 nan 4.420 nan 0.000 0.279 91 P C -1.077 176.314 177.300 0.152 0.000 1.239 91 P CA -0.296 62.855 63.100 0.086 0.000 0.789 91 P CB 1.094 32.847 31.700 0.088 0.000 0.933 92 L N 4.514 125.818 121.223 0.136 0.000 2.264 92 L HA 0.318 4.657 4.340 -0.002 0.000 0.289 92 L C 1.691 178.701 176.870 0.233 0.000 1.044 92 L CA -0.769 54.189 54.840 0.197 0.000 0.807 92 L CB 0.258 42.321 42.059 0.007 0.000 1.192 92 L HN 0.370 nan 8.230 nan 0.000 0.425 93 F N -0.196 119.917 119.950 0.272 0.000 2.604 93 F HA 0.113 4.638 4.527 -0.002 0.000 0.298 93 F C 0.683 176.517 175.800 0.057 0.000 1.131 93 F CA -0.146 57.879 58.000 0.042 0.000 1.457 93 F CB -0.418 38.457 39.000 -0.207 0.000 1.095 93 F HN 0.289 nan 8.300 nan 0.000 0.574 94 T N 4.111 118.616 114.554 -0.081 0.000 2.847 94 T HA 0.332 4.680 4.350 -0.002 0.000 0.291 94 T C -2.627 172.015 174.700 -0.096 0.000 0.998 94 T CA -1.550 60.499 62.100 -0.086 0.000 0.967 94 T CB 2.210 71.046 68.868 -0.054 0.000 0.954 94 T HN -0.161 nan 8.240 nan 0.000 0.441 95 P HA 0.131 nan 4.420 nan 0.000 0.272 95 P C -0.741 176.486 177.300 -0.121 0.000 1.240 95 P CA -0.388 62.651 63.100 -0.102 0.000 0.791 95 P CB 0.847 32.493 31.700 -0.090 0.000 0.978 96 Q N 0.789 120.525 119.800 -0.107 0.000 3.122 96 Q HA 0.196 4.535 4.340 -0.002 0.000 0.282 96 Q C 0.891 176.844 176.000 -0.079 0.000 0.947 96 Q CA -0.402 55.342 55.803 -0.098 0.000 0.812 96 Q CB -0.408 28.268 28.738 -0.104 0.000 1.333 96 Q HN 0.612 nan 8.270 nan 0.000 0.430 97 C N 0.269 119.521 119.300 -0.079 0.000 2.409 97 C HA 0.080 4.539 4.460 -0.002 0.000 0.305 97 C C 1.780 176.728 174.990 -0.069 0.000 1.488 97 C CA 0.804 59.776 59.018 -0.076 0.000 1.765 97 C CB -1.676 26.015 27.740 -0.081 0.000 1.649 97 C HN 1.005 nan 8.230 nan 0.000 0.581 98 G N 1.420 110.184 108.800 -0.059 0.000 2.343 98 G HA2 -0.448 3.511 3.960 -0.002 0.000 0.264 98 G HA3 -0.448 3.511 3.960 -0.002 0.000 0.264 98 G C 0.880 175.752 174.900 -0.047 0.000 0.989 98 G CA 1.467 46.537 45.100 -0.050 0.000 0.627 98 G HN 0.881 nan 8.290 nan 0.000 0.549 99 K N -0.123 120.245 120.400 -0.054 0.000 2.412 99 K HA 0.417 4.736 4.320 -0.002 0.000 0.202 99 K C 1.386 177.962 176.600 -0.041 0.000 1.102 99 K CA 0.585 56.843 56.287 -0.048 0.000 1.027 99 K CB -0.789 31.676 32.500 -0.058 0.000 0.931 99 K HN 0.961 nan 8.250 nan 0.000 0.557 100 C N -0.008 119.266 119.300 -0.042 0.000 2.480 100 C HA 0.442 4.900 4.460 -0.002 0.000 0.358 100 C C 1.879 176.855 174.990 -0.023 0.000 1.309 100 C CA -0.915 58.082 59.018 -0.034 0.000 2.465 100 C CB 1.367 29.083 27.740 -0.040 0.000 2.379 100 C HN 0.671 nan 8.230 nan 0.000 0.642 101 R N 0.372 120.863 120.500 -0.015 0.000 2.115 101 R HA -0.135 4.204 4.340 -0.002 0.000 0.239 101 R C 1.860 178.159 176.300 -0.002 0.000 1.133 101 R CA 2.810 58.905 56.100 -0.007 0.000 0.935 101 R CB -0.704 29.596 30.300 -0.001 0.000 0.853 101 R HN 0.797 nan 8.270 nan 0.000 0.433 102 V N 0.167 120.084 119.914 0.004 0.000 2.392 102 V HA -0.325 3.794 4.120 -0.002 0.000 0.249 102 V C 2.565 178.659 176.094 -0.000 0.000 1.059 102 V CA 1.860 64.169 62.300 0.015 0.000 1.051 102 V CB -0.550 31.295 31.823 0.036 0.000 0.658 102 V HN 0.553 nan 8.190 nan 0.000 0.455 103 C N -0.445 118.846 119.300 -0.015 0.000 2.450 103 C HA -0.046 4.413 4.460 -0.002 0.000 0.279 103 C C 2.700 177.679 174.990 -0.018 0.000 1.335 103 C CA 0.426 59.430 59.018 -0.023 0.000 1.749 103 C CB -0.848 26.869 27.740 -0.037 0.000 1.963 103 C HN 0.508 nan 8.230 nan 0.000 0.501 104 K N 0.724 121.114 120.400 -0.016 0.000 2.167 104 K HA -0.029 4.290 4.320 -0.002 0.000 0.203 104 K C 0.763 177.358 176.600 -0.008 0.000 1.052 104 K CA 0.323 56.602 56.287 -0.013 0.000 0.956 104 K CB -0.423 32.069 32.500 -0.014 0.000 0.735 104 K HN 0.416 nan 8.250 nan 0.000 0.451 105 N N 3.070 121.767 118.700 -0.005 0.000 2.427 105 N HA -0.019 4.720 4.740 -0.002 0.000 0.269 105 N C -1.700 173.809 175.510 -0.002 0.000 1.235 105 N CA -1.240 51.808 53.050 -0.002 0.000 0.934 105 N CB 1.175 39.663 38.487 0.001 0.000 1.121 105 N HN -0.048 nan 8.380 nan 0.000 0.480 106 P HA -0.097 nan 4.420 nan 0.000 0.223 106 P C 0.303 177.602 177.300 -0.002 0.000 1.144 106 P CA 1.174 64.273 63.100 -0.001 0.000 0.783 106 P CB 0.614 32.314 31.700 -0.000 0.000 0.771 107 E N -0.252 119.946 120.200 -0.003 0.000 2.389 107 E HA 0.039 4.388 4.350 -0.002 0.000 0.199 107 E C 0.720 177.316 176.600 -0.005 0.000 0.978 107 E CA 0.054 56.450 56.400 -0.007 0.000 0.912 107 E CB 0.268 29.963 29.700 -0.007 0.000 0.907 107 E HN 0.281 nan 8.360 nan 0.000 0.494 108 S N 0.501 116.203 115.700 0.003 0.000 2.672 108 S HA 0.301 4.770 4.470 -0.002 0.000 0.276 108 S C 0.540 175.155 174.600 0.025 0.000 1.207 108 S CA -0.481 57.729 58.200 0.015 0.000 1.002 108 S CB 1.222 64.436 63.200 0.024 0.000 0.998 108 S HN 0.242 nan 8.310 nan 0.000 0.542 109 N N -0.871 117.862 118.700 0.054 0.000 2.067 109 N HA -0.047 4.691 4.740 -0.002 0.000 0.227 109 N C -0.646 174.921 175.510 0.095 0.000 1.348 109 N CA -0.279 52.801 53.050 0.049 0.000 0.879 109 N CB -0.459 38.050 38.487 0.036 0.000 1.109 109 N HN 0.675 nan 8.380 nan 0.000 0.501 110 Y N 2.802 123.097 120.300 -0.009 0.000 2.532 110 Y HA 0.311 4.860 4.550 -0.002 0.000 0.337 110 Y C 0.525 176.415 175.900 -0.017 0.000 1.274 110 Y CA -1.107 56.991 58.100 -0.004 0.000 1.817 110 Y CB -0.732 37.729 38.460 0.002 0.000 1.769 110 Y HN 0.260 nan 8.280 nan 0.000 0.447 111 C N 5.511 124.747 119.300 -0.107 0.000 2.563 111 C HA -0.049 4.410 4.460 -0.002 0.000 0.411 111 C C 1.886 176.732 174.990 -0.240 0.000 1.386 111 C CA -0.200 58.739 59.018 -0.133 0.000 1.703 111 C CB -0.789 26.878 27.740 -0.122 0.000 2.596 111 C HN 1.037 nan 8.230 nan 0.000 0.605 112 L N 3.826 124.959 121.223 -0.150 0.000 2.261 112 L HA -0.085 4.253 4.340 -0.002 0.000 0.216 112 L C 2.379 179.153 176.870 -0.161 0.000 1.114 112 L CA 1.346 56.098 54.840 -0.146 0.000 0.777 112 L CB -0.377 41.641 42.059 -0.068 0.000 0.910 112 L HN 0.674 nan 8.230 nan 0.000 0.440 113 K N 0.468 120.777 120.400 -0.152 0.000 2.504 113 K HA -0.013 4.306 4.320 -0.002 0.000 0.195 113 K C 0.344 176.852 176.600 -0.153 0.000 1.036 113 K CA 0.034 56.244 56.287 -0.129 0.000 0.984 113 K CB -1.098 31.338 32.500 -0.106 0.000 0.788 113 K HN 0.569 nan 8.250 nan 0.000 0.488 114 N N 0.742 119.300 118.700 -0.236 0.000 2.329 114 N HA -0.122 4.616 4.740 -0.002 0.000 0.237 114 N C 0.039 175.440 175.510 -0.181 0.000 1.258 114 N CA 0.350 53.244 53.050 -0.260 0.000 0.866 114 N CB 0.454 38.626 38.487 -0.526 0.000 1.102 114 N HN -0.191 nan 8.380 nan 0.000 0.440 115 D N 0.142 120.463 120.400 -0.132 0.000 2.538 115 D HA 0.113 4.752 4.640 -0.002 0.000 0.231 115 D C 0.615 176.866 176.300 -0.081 0.000 1.229 115 D CA -0.357 53.588 54.000 -0.092 0.000 0.828 115 D CB 0.064 40.819 40.800 -0.074 0.000 1.035 115 D HN 0.530 nan 8.370 nan 0.000 0.495 116 L N -0.323 120.860 121.223 -0.067 0.000 2.084 116 L HA 0.337 4.675 4.340 -0.002 0.000 0.202 116 L C 2.104 179.019 176.870 0.075 0.000 1.074 116 L CA 1.944 56.788 54.840 0.005 0.000 0.757 116 L CB -0.930 41.197 42.059 0.113 0.000 0.918 116 L HN 0.120 nan 8.230 nan 0.000 0.444 117 G N -0.333 108.553 108.800 0.143 0.000 2.587 117 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.217 117 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.217 117 G C 0.568 175.516 174.900 0.081 0.000 1.240 117 G CA 0.959 46.163 45.100 0.174 0.000 0.794 117 G HN 0.496 nan 8.290 nan 0.000 0.580 118 N N 0.924 119.653 118.700 0.048 0.000 2.696 118 N HA 0.364 5.102 4.740 -0.002 0.000 0.246 118 N C -2.805 172.716 175.510 0.017 0.000 1.057 118 N CA -1.688 51.381 53.050 0.031 0.000 0.867 118 N CB 1.827 40.330 38.487 0.027 0.000 1.141 118 N HN 0.030 nan 8.380 nan 0.000 0.517 119 P HA 0.107 nan 4.420 nan 0.000 0.271 119 P C -0.389 176.920 177.300 0.014 0.000 1.233 119 P CA -0.053 63.055 63.100 0.014 0.000 0.764 119 P CB 0.833 32.553 31.700 0.032 0.000 0.825 120 R N 2.338 122.849 120.500 0.018 0.000 2.362 120 R HA 0.284 4.623 4.340 -0.002 0.000 0.227 120 R C 1.144 177.483 176.300 0.065 0.000 0.905 120 R CA 0.231 56.349 56.100 0.029 0.000 1.067 120 R CB -0.654 29.668 30.300 0.036 0.000 1.078 120 R HN 0.471 nan 8.270 nan 0.000 0.516 121 G N 1.785 110.637 108.800 0.087 0.000 2.338 121 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.296 121 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.296 121 G C 0.023 175.110 174.900 0.312 0.000 1.040 121 G CA 0.928 46.148 45.100 0.199 0.000 1.004 121 G HN 0.721 nan 8.290 nan 0.000 0.509 122 T N -3.261 111.387 114.554 0.158 0.000 2.669 122 T HA 0.792 5.141 4.350 -0.002 0.000 0.283 122 T C 0.288 174.884 174.700 -0.174 0.000 1.019 122 T CA -1.023 61.113 62.100 0.060 0.000 1.039 122 T CB 1.986 70.892 68.868 0.063 0.000 1.374 122 T HN 0.457 nan 8.240 nan 0.000 0.523 123 L N 0.709 121.754 121.223 -0.296 0.000 2.416 123 L HA 0.416 4.755 4.340 -0.002 0.000 0.263 123 L C 2.067 178.857 176.870 -0.133 0.000 1.065 123 L CA -0.974 53.698 54.840 -0.281 0.000 0.798 123 L CB 0.778 42.648 42.059 -0.314 0.000 1.267 123 L HN 0.859 nan 8.230 nan 0.000 0.467 124 Q N 0.200 119.940 119.800 -0.101 0.000 2.325 124 Q HA -0.248 4.091 4.340 -0.002 0.000 0.211 124 Q C 0.684 176.653 176.000 -0.052 0.000 0.988 124 Q CA 2.081 57.843 55.803 -0.069 0.000 0.887 124 Q CB -0.153 28.548 28.738 -0.062 0.000 0.915 124 Q HN 0.701 nan 8.270 nan 0.000 0.440 125 D N -2.317 118.054 120.400 -0.049 0.000 2.339 125 D HA 0.148 4.787 4.640 -0.002 0.000 0.217 125 D C 0.839 177.125 176.300 -0.024 0.000 1.050 125 D CA 0.492 54.474 54.000 -0.029 0.000 0.856 125 D CB 0.400 41.188 40.800 -0.019 0.000 0.922 125 D HN 0.182 nan 8.370 nan 0.000 0.518 126 G N 0.073 108.857 108.800 -0.027 0.000 2.132 126 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.234 126 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.234 126 G C 0.320 175.223 174.900 0.005 0.000 0.989 126 G CA 0.371 45.468 45.100 -0.005 0.000 0.676 126 G HN 0.827 nan 8.290 nan 0.000 0.522 127 T N -2.721 111.823 114.554 -0.016 0.000 2.901 127 T HA 0.819 5.167 4.350 -0.002 0.000 0.293 127 T C -0.213 174.486 174.700 -0.001 0.000 1.084 127 T CA -0.913 61.187 62.100 -0.001 0.000 1.008 127 T CB 2.379 71.240 68.868 -0.011 0.000 1.170 127 T HN 0.376 nan 8.240 nan 0.000 0.509 128 R N 0.115 120.648 120.500 0.054 0.000 2.643 128 R HA 0.642 4.981 4.340 -0.002 0.000 0.272 128 R C 0.804 177.138 176.300 0.056 0.000 0.995 128 R CA -0.980 55.220 56.100 0.166 0.000 1.032 128 R CB 0.701 31.102 30.300 0.167 0.000 1.126 128 R HN 0.431 nan 8.270 nan 0.000 0.505 129 R N 1.386 121.872 120.500 -0.023 0.000 2.613 129 R HA 0.271 4.609 4.340 -0.002 0.000 0.361 129 R C -0.803 175.215 176.300 -0.470 0.000 1.072 129 R CA -0.040 55.892 56.100 -0.280 0.000 1.089 129 R CB 0.213 30.302 30.300 -0.352 0.000 1.343 129 R HN 0.352 nan 8.270 nan 0.000 0.571 130 F N -0.226 119.713 119.950 -0.018 0.000 2.565 130 F HA 0.437 4.963 4.527 -0.002 0.000 0.313 130 F C 0.435 176.211 175.800 -0.041 0.000 1.091 130 F CA -0.895 57.069 58.000 -0.059 0.000 0.915 130 F CB 2.032 40.952 39.000 -0.134 0.000 1.208 130 F HN -0.216 nan 8.300 nan 0.000 0.453 131 T N -1.175 113.502 114.554 0.205 0.000 2.906 131 T HA 0.684 5.033 4.350 -0.002 0.000 0.295 131 T C -1.410 173.371 174.700 0.134 0.000 1.061 131 T CA -0.973 61.203 62.100 0.127 0.000 1.000 131 T CB 1.755 70.677 68.868 0.088 0.000 1.103 131 T HN 0.940 nan 8.240 nan 0.000 0.486 132 C N 2.366 121.752 119.300 0.143 0.000 3.094 132 C HA 0.612 5.071 4.460 -0.002 0.000 0.414 132 C C 0.146 175.265 174.990 0.215 0.000 0.993 132 C CA -0.561 58.572 59.018 0.191 0.000 1.217 132 C CB 0.001 27.893 27.740 0.253 0.000 1.603 132 C HN 1.128 nan 8.230 nan 0.000 0.564 133 R N 3.664 124.257 120.500 0.155 0.000 3.516 133 R HA -0.167 4.171 4.340 -0.002 0.000 0.271 133 R C 1.121 177.480 176.300 0.099 0.000 1.098 133 R CA 1.512 57.678 56.100 0.110 0.000 0.732 133 R CB -1.719 28.639 30.300 0.097 0.000 1.152 133 R HN 2.405 nan 8.270 nan 0.000 0.455 134 G N -0.454 108.400 108.800 0.090 0.000 2.160 134 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.251 134 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.251 134 G C -0.133 174.817 174.900 0.082 0.000 1.008 134 G CA 0.793 45.935 45.100 0.072 0.000 0.724 134 G HN 0.388 nan 8.290 nan 0.000 0.514 135 K N 0.540 121.007 120.400 0.111 0.000 2.427 135 K HA 0.530 4.848 4.320 -0.002 0.000 0.252 135 K C -2.709 173.936 176.600 0.076 0.000 0.931 135 K CA -2.114 54.238 56.287 0.109 0.000 0.793 135 K CB 3.244 35.857 32.500 0.188 0.000 1.211 135 K HN 0.013 nan 8.250 nan 0.000 0.426 136 P HA 0.228 nan 4.420 nan 0.000 0.285 136 P C -0.730 176.510 177.300 -0.099 0.000 1.259 136 P CA -0.328 62.760 63.100 -0.019 0.000 0.794 136 P CB 0.778 32.453 31.700 -0.042 0.000 0.940 137 I N 3.547 124.080 120.570 -0.061 0.000 2.460 137 I HA 0.318 4.486 4.170 -0.002 0.000 0.298 137 I C 0.928 177.024 176.117 -0.034 0.000 0.989 137 I CA -0.920 60.312 61.300 -0.113 0.000 1.173 137 I CB 0.699 38.620 38.000 -0.132 0.000 1.338 137 I HN 0.438 nan 8.210 nan 0.000 0.456 138 H N 3.797 122.910 119.070 0.071 0.000 2.505 138 H HA 0.357 4.912 4.556 -0.002 0.000 0.355 138 H C 0.100 175.560 175.328 0.219 0.000 1.179 138 H CA -0.197 55.958 56.048 0.178 0.000 1.343 138 H CB 0.722 30.573 29.762 0.149 0.000 1.501 138 H HN 0.408 nan 8.280 nan 0.000 0.569 139 H N 0.411 119.725 119.070 0.407 0.000 2.509 139 H HA 0.184 4.738 4.556 -0.002 0.000 0.359 139 H C -0.892 174.644 175.328 0.347 0.000 1.253 139 H CA -0.227 56.055 56.048 0.389 0.000 1.373 139 H CB 1.337 31.277 29.762 0.297 0.000 1.555 139 H HN 0.396 nan 8.280 nan 0.000 0.586 140 F N 1.507 121.617 119.950 0.266 0.000 2.579 140 F HA 0.190 4.716 4.527 -0.002 0.000 0.325 140 F C -0.041 175.843 175.800 0.141 0.000 1.162 140 F CA -0.725 57.364 58.000 0.149 0.000 0.946 140 F CB 0.299 39.356 39.000 0.096 0.000 1.211 140 F HN 0.546 nan 8.300 nan 0.000 0.447 141 L N 5.974 127.019 121.223 -0.297 0.000 3.839 141 L HA -0.272 4.066 4.340 -0.002 0.000 0.416 141 L C 1.162 178.004 176.870 -0.046 0.000 1.195 141 L CA 0.885 55.549 54.840 -0.293 0.000 0.946 141 L CB -1.973 39.752 42.059 -0.557 0.000 1.891 141 L HN 1.237 nan 8.230 nan 0.000 0.963 142 G N -0.567 108.255 108.800 0.036 0.000 2.258 142 G HA2 -0.385 3.573 3.960 -0.002 0.000 0.274 142 G HA3 -0.385 3.573 3.960 -0.002 0.000 0.274 142 G C 0.703 175.681 174.900 0.129 0.000 1.021 142 G CA 1.441 46.565 45.100 0.041 0.000 0.798 142 G HN 0.700 nan 8.290 nan 0.000 0.507 143 T N -4.897 109.785 114.554 0.212 0.000 3.075 143 T HA 0.392 4.740 4.350 -0.002 0.000 0.251 143 T C 1.444 176.308 174.700 0.273 0.000 0.979 143 T CA 1.078 63.312 62.100 0.223 0.000 1.033 143 T CB 0.140 69.137 68.868 0.216 0.000 1.104 143 T HN 1.099 nan 8.240 nan 0.000 0.473 144 S N 2.362 118.245 115.700 0.306 0.000 3.427 144 S HA -0.186 4.283 4.470 -0.002 0.000 0.373 144 S C 1.143 175.803 174.600 0.100 0.000 0.973 144 S CA 0.937 59.272 58.200 0.225 0.000 1.218 144 S CB -1.998 61.394 63.200 0.319 0.000 0.912 144 S HN 1.016 nan 8.310 nan 0.000 0.483 145 T N -2.231 112.349 114.554 0.044 0.000 3.320 145 T HA 0.055 4.404 4.350 -0.002 0.000 0.258 145 T C 0.323 175.089 174.700 0.110 0.000 1.176 145 T CA 0.265 62.378 62.100 0.021 0.000 1.037 145 T CB -0.551 68.326 68.868 0.014 0.000 0.958 145 T HN 0.306 nan 8.240 nan 0.000 0.545 146 F N 2.177 122.129 119.950 0.002 0.000 2.759 146 F HA 0.659 5.185 4.527 -0.002 0.000 0.322 146 F C 0.740 176.510 175.800 -0.050 0.000 1.199 146 F CA -1.626 56.403 58.000 0.048 0.000 1.272 146 F CB -0.707 38.266 39.000 -0.045 0.000 1.467 146 F HN 0.200 nan 8.300 nan 0.000 0.561 147 S N -0.512 115.161 115.700 -0.045 0.000 2.537 147 S HA 0.288 4.757 4.470 -0.002 0.000 0.270 147 S C 0.631 175.014 174.600 -0.362 0.000 1.142 147 S CA -0.460 57.634 58.200 -0.175 0.000 0.870 147 S CB 1.479 64.595 63.200 -0.140 0.000 1.112 147 S HN 0.382 nan 8.310 nan 0.000 0.466 148 Q N 0.851 120.454 119.800 -0.329 0.000 2.226 148 Q HA 0.024 4.362 4.340 -0.002 0.000 0.204 148 Q C -0.701 174.933 176.000 -0.610 0.000 0.975 148 Q CA 1.440 56.926 55.803 -0.527 0.000 0.866 148 Q CB 0.074 28.708 28.738 -0.174 0.000 0.915 148 Q HN 0.627 nan 8.270 nan 0.000 0.440 149 Y N -1.649 118.551 120.300 -0.167 0.000 2.492 149 Y HA 0.456 5.005 4.550 -0.002 0.000 0.346 149 Y C -0.267 175.663 175.900 0.050 0.000 0.997 149 Y CA -0.736 57.320 58.100 -0.074 0.000 1.025 149 Y CB 2.597 41.045 38.460 -0.019 0.000 1.263 149 Y HN -0.339 nan 8.280 nan 0.000 0.454 150 T N 1.752 116.439 114.554 0.223 0.000 2.894 150 T HA 0.686 5.035 4.350 -0.002 0.000 0.309 150 T C -1.907 172.900 174.700 0.178 0.000 1.208 150 T CA -0.560 61.719 62.100 0.298 0.000 1.016 150 T CB 1.035 70.069 68.868 0.277 0.000 1.192 150 T HN 0.332 nan 8.240 nan 0.000 0.491 151 V N 4.248 124.234 119.914 0.121 0.000 2.435 151 V HA 0.754 4.873 4.120 -0.002 0.000 0.290 151 V C 0.192 176.330 176.094 0.075 0.000 1.030 151 V CA -0.631 61.700 62.300 0.050 0.000 0.881 151 V CB 1.087 32.888 31.823 -0.038 0.000 0.983 151 V HN 0.813 nan 8.190 nan 0.000 0.445 152 V N 0.600 120.543 119.914 0.048 0.000 2.914 152 V HA 0.646 4.765 4.120 -0.002 0.000 0.314 152 V C -0.305 175.792 176.094 0.005 0.000 1.084 152 V CA -0.860 61.462 62.300 0.036 0.000 0.963 152 V CB 2.057 33.917 31.823 0.061 0.000 1.025 152 V HN 0.751 nan 8.190 nan 0.000 0.432 153 D N 2.006 122.398 120.400 -0.012 0.000 2.400 153 D HA 0.039 4.677 4.640 -0.002 0.000 0.238 153 D C 0.885 177.194 176.300 0.015 0.000 1.157 153 D CA 0.499 54.498 54.000 -0.001 0.000 0.889 153 D CB 1.658 42.448 40.800 -0.016 0.000 1.199 153 D HN 0.925 nan 8.370 nan 0.000 0.436 154 E N 1.321 121.545 120.200 0.039 0.000 2.077 154 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 154 E C 1.405 178.013 176.600 0.014 0.000 0.989 154 E CA 1.068 57.492 56.400 0.039 0.000 0.800 154 E CB 0.092 29.846 29.700 0.089 0.000 0.746 154 E HN 0.433 nan 8.360 nan 0.000 0.452 155 N N 0.667 119.366 118.700 -0.002 0.000 2.443 155 N HA -0.122 4.616 4.740 -0.002 0.000 0.184 155 N C 0.924 176.410 175.510 -0.040 0.000 1.037 155 N CA 1.230 54.262 53.050 -0.029 0.000 0.896 155 N CB -0.338 38.120 38.487 -0.048 0.000 0.959 155 N HN 0.106 nan 8.380 nan 0.000 0.442 156 A N -0.278 122.527 122.820 -0.025 0.000 2.532 156 A HA 0.498 4.816 4.320 -0.002 0.000 0.273 156 A C -0.102 177.482 177.584 0.001 0.000 1.342 156 A CA -0.415 51.612 52.037 -0.017 0.000 0.929 156 A CB -0.096 18.901 19.000 -0.004 0.000 1.051 156 A HN 0.140 nan 8.150 nan 0.000 0.521 157 V N -0.367 119.543 119.914 -0.008 0.000 2.777 157 V HA 0.704 4.823 4.120 -0.002 0.000 0.306 157 V C -0.817 175.269 176.094 -0.014 0.000 1.112 157 V CA -0.159 62.142 62.300 0.001 0.000 0.917 157 V CB 1.830 33.659 31.823 0.011 0.000 1.018 157 V HN 0.634 nan 8.190 nan 0.000 0.426 158 A N 5.598 128.408 122.820 -0.017 0.000 2.337 158 A HA 0.738 5.056 4.320 -0.002 0.000 0.329 158 A C -0.514 177.058 177.584 -0.020 0.000 1.146 158 A CA -0.720 51.301 52.037 -0.028 0.000 0.800 158 A CB 1.463 20.437 19.000 -0.044 0.000 1.220 158 A HN 0.712 nan 8.150 nan 0.000 0.472 159 K N 3.056 123.444 120.400 -0.020 0.000 2.263 159 K HA 0.372 4.691 4.320 -0.002 0.000 0.282 159 K C -0.409 176.180 176.600 -0.019 0.000 1.089 159 K CA -0.226 56.052 56.287 -0.016 0.000 0.907 159 K CB -0.111 32.382 32.500 -0.012 0.000 1.148 159 K HN 0.658 nan 8.250 nan 0.000 0.470 160 I N -0.062 120.496 120.570 -0.021 0.000 3.640 160 I HA 0.316 4.484 4.170 -0.002 0.000 0.288 160 I C 0.084 176.192 176.117 -0.015 0.000 1.248 160 I CA -0.676 60.610 61.300 -0.023 0.000 0.911 160 I CB 0.281 38.261 38.000 -0.034 0.000 1.533 160 I HN 0.416 nan 8.210 nan 0.000 0.686 161 D N 0.793 121.187 120.400 -0.011 0.000 2.401 161 D HA 0.325 4.964 4.640 -0.002 0.000 0.254 161 D C 1.240 177.539 176.300 -0.003 0.000 1.192 161 D CA 0.618 54.617 54.000 -0.003 0.000 0.885 161 D CB 1.251 42.056 40.800 0.008 0.000 1.147 161 D HN 0.791 nan 8.370 nan 0.000 0.478 162 A N 3.975 126.793 122.820 -0.003 0.000 2.067 162 A HA -0.153 4.165 4.320 -0.002 0.000 0.224 162 A C 1.467 179.051 177.584 -0.001 0.000 1.172 162 A CA 1.839 53.874 52.037 -0.003 0.000 0.662 162 A CB -0.426 18.572 19.000 -0.003 0.000 0.814 162 A HN 0.652 nan 8.150 nan 0.000 0.468 163 A N -0.202 122.620 122.820 0.003 0.000 3.150 163 A HA 0.610 4.928 4.320 -0.002 0.000 0.328 163 A C 0.032 177.629 177.584 0.022 0.000 1.104 163 A CA -0.147 51.894 52.037 0.008 0.000 0.937 163 A CB 0.053 19.055 19.000 0.002 0.000 1.073 163 A HN 0.164 nan 8.150 nan 0.000 0.497 164 S N 1.473 117.186 115.700 0.023 0.000 2.500 164 S HA 0.584 5.052 4.470 -0.002 0.000 0.301 164 S C -2.935 171.687 174.600 0.037 0.000 1.092 164 S CA -1.110 57.116 58.200 0.043 0.000 1.030 164 S CB 1.552 64.754 63.200 0.004 0.000 1.031 164 S HN 0.339 nan 8.310 nan 0.000 0.483 165 P HA 0.195 nan 4.420 nan 0.000 0.266 165 P C 0.428 177.725 177.300 -0.005 0.000 1.419 165 P CA -0.081 63.054 63.100 0.058 0.000 1.112 165 P CB -0.088 31.692 31.700 0.133 0.000 1.438 166 L N 1.643 122.860 121.223 -0.011 0.000 2.549 166 L HA -0.165 4.173 4.340 -0.002 0.000 0.230 166 L C 1.148 178.010 176.870 -0.014 0.000 1.162 166 L CA 1.341 56.165 54.840 -0.026 0.000 0.834 166 L CB -0.605 41.445 42.059 -0.015 0.000 0.947 166 L HN 0.289 nan 8.230 nan 0.000 0.452 167 E N -0.509 119.692 120.200 0.002 0.000 2.400 167 E HA -0.012 4.336 4.350 -0.002 0.000 0.195 167 E C 1.626 178.226 176.600 -0.001 0.000 1.012 167 E CA 0.379 56.790 56.400 0.018 0.000 0.875 167 E CB 0.234 29.954 29.700 0.034 0.000 0.859 167 E HN 0.383 nan 8.360 nan 0.000 0.498 168 K N -0.114 120.262 120.400 -0.039 0.000 2.290 168 K HA 0.165 4.484 4.320 -0.002 0.000 0.225 168 K C 1.867 178.314 176.600 -0.254 0.000 1.060 168 K CA 0.353 56.590 56.287 -0.083 0.000 0.903 168 K CB -0.331 32.183 32.500 0.023 0.000 1.158 168 K HN -0.158 nan 8.250 nan 0.000 0.460 169 V N 3.142 122.783 119.914 -0.455 0.000 2.592 169 V HA -0.344 3.775 4.120 -0.002 0.000 0.262 169 V C 2.566 178.515 176.094 -0.243 0.000 1.108 169 V CA 2.088 64.069 62.300 -0.532 0.000 1.121 169 V CB -1.151 30.412 31.823 -0.433 0.000 0.689 169 V HN 0.596 nan 8.190 nan 0.000 0.479 170 C N -1.539 117.686 119.300 -0.125 0.000 2.437 170 C HA -0.027 4.431 4.460 -0.002 0.000 0.283 170 C C 2.352 177.337 174.990 -0.007 0.000 1.424 170 C CA 0.092 59.085 59.018 -0.041 0.000 1.782 170 C CB -1.578 26.162 27.740 -0.000 0.000 1.833 170 C HN 0.542 nan 8.230 nan 0.000 0.532 171 L N 0.887 122.095 121.223 -0.026 0.000 2.131 171 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 171 L C 2.797 179.735 176.870 0.113 0.000 1.092 171 L CA 1.496 56.362 54.840 0.042 0.000 0.759 171 L CB -0.554 41.530 42.059 0.042 0.000 0.903 171 L HN 0.334 nan 8.230 nan 0.000 0.435 172 I N 0.072 120.674 120.570 0.053 0.000 2.567 172 I HA -0.187 3.982 4.170 -0.002 0.000 0.257 172 I C 2.517 178.741 176.117 0.177 0.000 1.184 172 I CA 1.105 62.485 61.300 0.133 0.000 1.451 172 I CB -0.852 37.151 38.000 0.005 0.000 1.089 172 I HN 0.290 nan 8.210 nan 0.000 0.441 173 G N -0.208 108.686 108.800 0.155 0.000 2.448 173 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.219 173 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.219 173 G C 1.197 176.334 174.900 0.396 0.000 1.127 173 G CA 1.090 46.338 45.100 0.246 0.000 0.766 173 G HN 0.532 nan 8.290 nan 0.000 0.552 174 C N -2.772 116.714 119.300 0.310 0.000 3.683 174 C HA 0.584 5.042 4.460 -0.002 0.000 0.103 174 C C 2.811 177.937 174.990 0.225 0.000 2.862 174 C CA 1.467 60.674 59.018 0.316 0.000 1.141 174 C CB -0.073 27.785 27.740 0.195 0.000 2.428 174 C HN 0.566 nan 8.230 nan 0.000 0.507 175 G N 1.135 110.016 108.800 0.136 0.000 2.869 175 G HA2 -0.412 3.546 3.960 -0.002 0.000 0.236 175 G HA3 -0.412 3.546 3.960 -0.002 0.000 0.236 175 G C 1.312 176.308 174.900 0.161 0.000 1.134 175 G CA 2.128 47.301 45.100 0.122 0.000 0.748 175 G HN 0.823 nan 8.290 nan 0.000 0.644 176 F N 1.703 121.693 119.950 0.066 0.000 2.146 176 F HA 0.012 4.538 4.527 -0.002 0.000 0.298 176 F C 2.984 178.844 175.800 0.100 0.000 1.096 176 F CA 1.952 59.973 58.000 0.034 0.000 1.275 176 F CB -0.294 38.677 39.000 -0.047 0.000 1.008 176 F HN 0.173 nan 8.300 nan 0.000 0.480 177 S N -0.433 115.388 115.700 0.203 0.000 2.383 177 S HA -0.155 4.314 4.470 -0.002 0.000 0.227 177 S C 1.903 176.746 174.600 0.405 0.000 1.026 177 S CA 1.600 59.964 58.200 0.274 0.000 0.981 177 S CB -0.530 62.858 63.200 0.313 0.000 0.818 177 S HN 0.472 nan 8.310 nan 0.000 0.472 178 T N 1.576 116.304 114.554 0.290 0.000 2.588 178 T HA -0.042 4.307 4.350 -0.002 0.000 0.261 178 T C 2.105 176.858 174.700 0.088 0.000 1.069 178 T CA 1.404 63.639 62.100 0.224 0.000 1.172 178 T CB -1.115 67.862 68.868 0.182 0.000 0.863 178 T HN 0.502 nan 8.240 nan 0.000 0.408 179 G N 0.008 108.812 108.800 0.007 0.000 2.491 179 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.218 179 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.218 179 G C 1.437 176.224 174.900 -0.188 0.000 1.180 179 G CA 1.195 46.239 45.100 -0.094 0.000 0.774 179 G HN 0.537 nan 8.290 nan 0.000 0.562 180 Y N 1.891 121.936 120.300 -0.424 0.000 2.128 180 Y HA -0.050 4.498 4.550 -0.002 0.000 0.284 180 Y C 2.847 178.583 175.900 -0.274 0.000 1.154 180 Y CA 1.852 59.662 58.100 -0.485 0.000 1.149 180 Y CB -0.501 37.383 38.460 -0.960 0.000 0.976 180 Y HN 0.142 nan 8.280 nan 0.000 0.505 181 G N -1.250 107.574 108.800 0.039 0.000 2.418 181 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.217 181 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.217 181 G C 1.848 176.591 174.900 -0.261 0.000 1.158 181 G CA 1.000 45.961 45.100 -0.232 0.000 0.771 181 G HN 0.435 nan 8.290 nan 0.000 0.545 182 S N 1.051 116.670 115.700 -0.135 0.000 2.374 182 S HA -0.119 4.349 4.470 -0.002 0.000 0.227 182 S C 2.732 177.317 174.600 -0.026 0.000 1.037 182 S CA 1.447 59.626 58.200 -0.036 0.000 1.024 182 S CB -0.411 62.804 63.200 0.026 0.000 0.861 182 S HN 0.627 nan 8.310 nan 0.000 0.456 183 A N 1.005 123.643 122.820 -0.304 0.000 1.825 183 A HA -0.002 4.316 4.320 -0.002 0.000 0.214 183 A C 2.357 179.773 177.584 -0.281 0.000 1.206 183 A CA 1.487 53.324 52.037 -0.333 0.000 0.609 183 A CB -1.121 17.529 19.000 -0.583 0.000 0.851 183 A HN 0.309 nan 8.150 nan 0.000 0.445 184 V N 1.055 120.718 119.914 -0.418 0.000 2.407 184 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 184 V C 1.970 177.909 176.094 -0.257 0.000 1.055 184 V CA 2.215 64.297 62.300 -0.363 0.000 1.049 184 V CB -0.764 30.753 31.823 -0.510 0.000 0.662 184 V HN 0.607 nan 8.190 nan 0.000 0.455 185 N N -1.279 117.254 118.700 -0.279 0.000 2.516 185 N HA 0.069 4.808 4.740 -0.002 0.000 0.197 185 N C 1.563 176.977 175.510 -0.159 0.000 1.064 185 N CA 0.824 53.727 53.050 -0.244 0.000 0.866 185 N CB 0.590 38.843 38.487 -0.390 0.000 1.255 185 N HN 0.332 nan 8.380 nan 0.000 0.447 186 V N 1.800 121.642 119.914 -0.121 0.000 2.326 186 V HA 0.078 4.196 4.120 -0.002 0.000 0.237 186 V C 2.501 178.592 176.094 -0.004 0.000 1.044 186 V CA 1.719 63.994 62.300 -0.042 0.000 1.035 186 V CB -1.012 30.812 31.823 0.002 0.000 0.675 186 V HN 0.201 nan 8.190 nan 0.000 0.470 187 A N -1.008 121.835 122.820 0.038 0.000 1.933 187 A HA -0.167 4.151 4.320 -0.002 0.000 0.218 187 A C 1.235 178.756 177.584 -0.106 0.000 1.175 187 A CA 1.486 53.525 52.037 0.003 0.000 0.628 187 A CB -0.355 18.622 19.000 -0.038 0.000 0.814 187 A HN 0.577 nan 8.150 nan 0.000 0.444 188 K N -1.213 119.076 120.400 -0.185 0.000 3.181 188 K HA -0.114 4.205 4.320 -0.002 0.000 0.269 188 K C -0.353 176.031 176.600 -0.360 0.000 1.097 188 K CA 0.589 56.761 56.287 -0.192 0.000 0.783 188 K CB -2.609 29.856 32.500 -0.059 0.000 1.267 188 K HN 0.305 nan 8.250 nan 0.000 0.484 189 V N 1.725 121.229 119.914 -0.685 0.000 2.726 189 V HA -0.127 3.992 4.120 -0.002 0.000 0.304 189 V C 1.292 177.209 176.094 -0.295 0.000 1.115 189 V CA 1.012 62.750 62.300 -0.936 0.000 1.264 189 V CB 0.507 31.991 31.823 -0.564 0.000 0.867 189 V HN 0.379 nan 8.190 nan 0.000 0.498 190 T N 7.035 121.588 114.554 -0.002 0.000 2.928 190 T HA 0.392 4.741 4.350 -0.002 0.000 0.284 190 T C -2.469 172.286 174.700 0.091 0.000 1.008 190 T CA -1.541 60.629 62.100 0.116 0.000 1.057 190 T CB 1.399 70.414 68.868 0.244 0.000 1.018 190 T HN 0.455 nan 8.240 nan 0.000 0.493 191 P HA 0.204 nan 4.420 nan 0.000 0.265 191 P C 1.140 178.478 177.300 0.063 0.000 1.193 191 P CA 0.957 64.085 63.100 0.047 0.000 0.765 191 P CB 0.168 31.888 31.700 0.034 0.000 0.823 192 G N 1.682 110.516 108.800 0.058 0.000 2.189 192 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.267 192 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.267 192 G C 0.562 175.509 174.900 0.080 0.000 0.975 192 G CA 0.557 45.691 45.100 0.057 0.000 0.644 192 G HN 0.739 nan 8.290 nan 0.000 0.537 193 S N -0.890 114.889 115.700 0.131 0.000 2.634 193 S HA 0.624 5.093 4.470 -0.002 0.000 0.254 193 S C 0.172 174.865 174.600 0.156 0.000 1.299 193 S CA 0.642 58.947 58.200 0.175 0.000 0.974 193 S CB 1.475 64.909 63.200 0.390 0.000 1.001 193 S HN 0.592 nan 8.310 nan 0.000 0.584 194 T N 0.456 115.107 114.554 0.161 0.000 2.848 194 T HA 0.610 4.958 4.350 -0.002 0.000 0.285 194 T C -0.752 174.068 174.700 0.200 0.000 0.995 194 T CA -0.480 61.698 62.100 0.131 0.000 0.970 194 T CB 0.342 69.252 68.868 0.071 0.000 0.976 194 T HN 0.838 nan 8.240 nan 0.000 0.441 195 C N 2.230 121.658 119.300 0.213 0.000 2.707 195 C HA 0.989 5.447 4.460 -0.002 0.000 0.313 195 C C 0.163 175.286 174.990 0.222 0.000 1.209 195 C CA -1.105 58.090 59.018 0.294 0.000 1.635 195 C CB 0.977 28.959 27.740 0.402 0.000 2.206 195 C HN 1.005 nan 8.230 nan 0.000 0.485 196 A N 1.069 124.046 122.820 0.262 0.000 2.365 196 A HA 0.867 5.186 4.320 -0.002 0.000 0.318 196 A C -1.151 176.642 177.584 0.349 0.000 1.091 196 A CA -0.356 51.810 52.037 0.215 0.000 0.763 196 A CB 0.971 20.102 19.000 0.218 0.000 1.248 196 A HN 0.814 nan 8.150 nan 0.000 0.442 197 V N 2.060 122.112 119.914 0.230 0.000 2.444 197 V HA 0.412 4.530 4.120 -0.002 0.000 0.294 197 V C -1.325 174.893 176.094 0.207 0.000 1.022 197 V CA -0.249 62.232 62.300 0.301 0.000 0.850 197 V CB 1.192 33.108 31.823 0.155 0.000 0.992 197 V HN 0.721 nan 8.190 nan 0.000 0.426 198 F N 3.390 123.433 119.950 0.155 0.000 2.335 198 F HA 0.732 5.257 4.527 -0.002 0.000 0.365 198 F C 0.876 176.748 175.800 0.119 0.000 1.122 198 F CA -0.181 57.894 58.000 0.125 0.000 1.151 198 F CB 1.279 40.346 39.000 0.111 0.000 1.282 198 F HN 0.760 nan 8.300 nan 0.000 0.513 199 G N 3.792 112.714 108.800 0.203 0.000 3.363 199 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.685 199 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.685 199 G C -1.330 173.647 174.900 0.129 0.000 1.199 199 G CA -1.189 44.011 45.100 0.167 0.000 0.946 199 G HN 0.552 nan 8.290 nan 0.000 0.558 200 L N 3.109 124.398 121.223 0.109 0.000 2.581 200 L HA 0.592 4.930 4.340 -0.002 0.000 0.241 200 L C 1.221 178.129 176.870 0.064 0.000 1.265 200 L CA 0.017 54.913 54.840 0.093 0.000 0.954 200 L CB 0.686 42.819 42.059 0.124 0.000 1.269 200 L HN 0.816 nan 8.230 nan 0.000 0.475 201 G N -0.297 108.538 108.800 0.058 0.000 2.782 201 G HA2 0.441 4.399 3.960 -0.002 0.000 0.201 201 G HA3 0.441 4.399 3.960 -0.002 0.000 0.201 201 G C 0.890 175.812 174.900 0.037 0.000 1.374 201 G CA 0.241 45.362 45.100 0.035 0.000 1.039 201 G HN 0.345 nan 8.290 nan 0.000 0.576 202 G N -1.077 107.740 108.800 0.027 0.000 2.394 202 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.215 202 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.215 202 G C 1.645 176.582 174.900 0.061 0.000 1.165 202 G CA 1.506 46.633 45.100 0.045 0.000 0.784 202 G HN 0.417 nan 8.290 nan 0.000 0.535 203 V N 1.713 121.656 119.914 0.049 0.000 2.307 203 V HA -0.041 4.078 4.120 -0.002 0.000 0.245 203 V C 3.161 179.270 176.094 0.026 0.000 1.045 203 V CA 1.881 64.207 62.300 0.044 0.000 1.024 203 V CB -1.300 30.553 31.823 0.049 0.000 0.651 203 V HN 0.401 nan 8.190 nan 0.000 0.449 204 G N 0.477 109.303 108.800 0.043 0.000 2.514 204 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.217 204 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.217 204 G C 1.554 176.465 174.900 0.019 0.000 1.198 204 G CA 1.298 46.424 45.100 0.043 0.000 0.780 204 G HN 0.486 nan 8.290 nan 0.000 0.565 205 L N 0.901 122.151 121.223 0.044 0.000 2.275 205 L HA -0.025 4.314 4.340 -0.002 0.000 0.215 205 L C 2.996 179.893 176.870 0.046 0.000 1.119 205 L CA 0.874 55.746 54.840 0.053 0.000 0.790 205 L CB -0.146 41.960 42.059 0.079 0.000 0.919 205 L HN 0.179 nan 8.230 nan 0.000 0.443 206 S N -0.021 115.698 115.700 0.031 0.000 2.436 206 S HA -0.014 4.455 4.470 -0.002 0.000 0.228 206 S C 2.238 176.768 174.600 -0.116 0.000 1.014 206 S CA 0.859 59.056 58.200 -0.006 0.000 0.950 206 S CB -0.031 63.136 63.200 -0.055 0.000 0.784 206 S HN 0.480 nan 8.310 nan 0.000 0.504 207 A N 1.490 124.208 122.820 -0.169 0.000 1.873 207 A HA -0.014 4.304 4.320 -0.002 0.000 0.215 207 A C 2.305 179.706 177.584 -0.306 0.000 1.186 207 A CA 1.336 53.158 52.037 -0.359 0.000 0.616 207 A CB -0.971 17.781 19.000 -0.414 0.000 0.823 207 A HN 0.312 nan 8.150 nan 0.000 0.442 208 V N 0.161 119.992 119.914 -0.140 0.000 2.252 208 V HA -0.382 3.737 4.120 -0.002 0.000 0.249 208 V C 2.684 178.750 176.094 -0.046 0.000 1.056 208 V CA 2.486 64.747 62.300 -0.066 0.000 1.022 208 V CB -0.766 31.060 31.823 0.005 0.000 0.641 208 V HN 0.586 nan 8.190 nan 0.000 0.445 209 M N -0.004 119.602 119.600 0.010 0.000 2.108 209 M HA -0.137 4.342 4.480 -0.002 0.000 0.261 209 M C 2.277 178.595 176.300 0.030 0.000 1.066 209 M CA 2.190 57.546 55.300 0.093 0.000 1.107 209 M CB -0.954 31.783 32.600 0.228 0.000 1.356 209 M HN 0.527 nan 8.290 nan 0.000 0.406 210 G N -0.379 108.326 108.800 -0.158 0.000 2.418 210 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.217 210 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.217 210 G C 1.490 176.170 174.900 -0.366 0.000 1.158 210 G CA 1.070 45.843 45.100 -0.545 0.000 0.771 210 G HN 0.491 nan 8.290 nan 0.000 0.545 211 C N 0.261 119.398 119.300 -0.271 0.000 2.429 211 C HA 0.054 4.513 4.460 -0.002 0.000 0.277 211 C C 2.698 177.639 174.990 -0.082 0.000 1.262 211 C CA 1.040 59.961 59.018 -0.161 0.000 1.733 211 C CB -0.530 27.161 27.740 -0.082 0.000 2.010 211 C HN 0.482 nan 8.230 nan 0.000 0.483 212 K N 1.416 121.789 120.400 -0.044 0.000 2.097 212 K HA -0.104 4.214 4.320 -0.002 0.000 0.205 212 K C 2.115 178.723 176.600 0.012 0.000 1.050 212 K CA 1.639 57.930 56.287 0.006 0.000 0.938 212 K CB -0.306 32.218 32.500 0.040 0.000 0.718 212 K HN 0.427 nan 8.250 nan 0.000 0.442 213 A N 0.764 123.586 122.820 0.003 0.000 2.015 213 A HA -0.014 4.304 4.320 -0.002 0.000 0.219 213 A C 2.144 179.711 177.584 -0.027 0.000 1.163 213 A CA 1.585 53.642 52.037 0.032 0.000 0.646 213 A CB -0.374 18.674 19.000 0.081 0.000 0.806 213 A HN 0.437 nan 8.150 nan 0.000 0.448 214 A N -1.874 120.889 122.820 -0.096 0.000 2.072 214 A HA 0.408 4.726 4.320 -0.002 0.000 0.216 214 A C 1.730 179.290 177.584 -0.041 0.000 1.156 214 A CA 1.311 53.290 52.037 -0.098 0.000 0.701 214 A CB -0.595 18.304 19.000 -0.168 0.000 0.816 214 A HN 1.839 nan 8.150 nan 0.000 0.458 215 G N -1.845 106.945 108.800 -0.017 0.000 2.141 215 G HA2 0.200 4.158 3.960 -0.002 0.000 0.195 215 G HA3 0.200 4.158 3.960 -0.002 0.000 0.195 215 G C 0.275 175.190 174.900 0.025 0.000 1.012 215 G CA 0.095 45.202 45.100 0.012 0.000 0.696 215 G HN 1.476 nan 8.290 nan 0.000 0.508 216 A N -0.016 122.819 122.820 0.025 0.000 2.520 216 A HA 0.738 5.056 4.320 -0.002 0.000 0.245 216 A C 1.685 179.302 177.584 0.056 0.000 1.072 216 A CA 1.111 53.184 52.037 0.061 0.000 0.761 216 A CB 0.517 19.562 19.000 0.074 0.000 1.004 216 A HN 1.821 nan 8.150 nan 0.000 0.499 217 A N 3.149 126.006 122.820 0.062 0.000 1.929 217 A HA 0.093 4.412 4.320 -0.002 0.000 0.216 217 A C 1.322 178.933 177.584 0.046 0.000 1.176 217 A CA 0.942 53.007 52.037 0.047 0.000 0.628 217 A CB 0.043 19.069 19.000 0.044 0.000 0.816 217 A HN 0.753 nan 8.150 nan 0.000 0.444 218 R N -0.978 119.556 120.500 0.057 0.000 2.628 218 R HA 0.668 5.006 4.340 -0.002 0.000 0.288 218 R C -1.845 174.493 176.300 0.063 0.000 0.980 218 R CA -0.440 55.689 56.100 0.049 0.000 0.891 218 R CB 1.667 31.992 30.300 0.041 0.000 1.188 218 R HN 0.249 nan 8.270 nan 0.000 0.450 219 I N 4.573 125.171 120.570 0.045 0.000 2.476 219 I HA 0.357 4.526 4.170 -0.002 0.000 0.281 219 I C -0.333 175.796 176.117 0.020 0.000 1.040 219 I CA -0.402 60.930 61.300 0.052 0.000 1.094 219 I CB 1.740 39.765 38.000 0.042 0.000 1.219 219 I HN 0.380 nan 8.210 nan 0.000 0.450 220 I N 5.358 125.937 120.570 0.016 0.000 2.331 220 I HA 0.554 4.722 4.170 -0.002 0.000 0.292 220 I C 0.467 176.547 176.117 -0.063 0.000 0.998 220 I CA -0.324 60.951 61.300 -0.042 0.000 1.267 220 I CB 1.513 39.485 38.000 -0.046 0.000 1.386 220 I HN 0.592 nan 8.210 nan 0.000 0.476 221 A N 6.938 129.693 122.820 -0.108 0.000 2.288 221 A HA 0.732 5.050 4.320 -0.002 0.000 0.320 221 A C -0.609 176.879 177.584 -0.159 0.000 1.217 221 A CA -0.471 51.513 52.037 -0.088 0.000 0.840 221 A CB 0.957 19.938 19.000 -0.032 0.000 1.179 221 A HN 0.465 nan 8.150 nan 0.000 0.504 222 V N 3.024 122.832 119.914 -0.177 0.000 2.459 222 V HA 0.635 4.754 4.120 -0.002 0.000 0.295 222 V C -0.666 175.441 176.094 0.021 0.000 1.029 222 V CA -0.456 61.713 62.300 -0.218 0.000 0.874 222 V CB 1.661 33.038 31.823 -0.743 0.000 0.985 222 V HN 0.954 nan 8.190 nan 0.000 0.438 223 D N 2.205 122.737 120.400 0.219 0.000 2.836 223 D HA 0.281 4.920 4.640 -0.002 0.000 0.215 223 D C 0.525 176.959 176.300 0.223 0.000 1.255 223 D CA -0.477 53.662 54.000 0.232 0.000 0.822 223 D CB 2.142 43.093 40.800 0.251 0.000 1.656 223 D HN 0.484 nan 8.370 nan 0.000 0.511 224 I N 0.188 120.831 120.570 0.123 0.000 3.001 224 I HA 0.108 4.277 4.170 -0.002 0.000 0.268 224 I C 0.686 176.797 176.117 -0.009 0.000 1.267 224 I CA 0.335 61.687 61.300 0.086 0.000 1.472 224 I CB -0.019 38.024 38.000 0.072 0.000 1.089 224 I HN 0.074 nan 8.210 nan 0.000 0.468 225 N N 2.993 121.642 118.700 -0.084 0.000 2.500 225 N HA 0.089 4.828 4.740 -0.002 0.000 0.236 225 N C 0.728 175.921 175.510 -0.529 0.000 1.022 225 N CA -0.258 52.674 53.050 -0.196 0.000 0.935 225 N CB 0.949 39.360 38.487 -0.128 0.000 1.147 225 N HN 0.400 nan 8.380 nan 0.000 0.512 226 K N 2.132 122.194 120.400 -0.563 0.000 2.281 226 K HA -0.108 4.211 4.320 -0.002 0.000 0.203 226 K C 0.332 176.448 176.600 -0.806 0.000 1.046 226 K CA 0.992 56.687 56.287 -0.988 0.000 0.938 226 K CB 0.257 32.550 32.500 -0.345 0.000 0.737 226 K HN 0.386 nan 8.250 nan 0.000 0.458 227 D N 1.307 121.455 120.400 -0.421 0.000 2.312 227 D HA -0.060 4.578 4.640 -0.002 0.000 0.211 227 D C 1.383 177.571 176.300 -0.188 0.000 0.964 227 D CA 0.721 54.584 54.000 -0.229 0.000 0.877 227 D CB 0.138 40.865 40.800 -0.122 0.000 0.924 227 D HN 0.192 nan 8.370 nan 0.000 0.515 228 K N 0.314 120.561 120.400 -0.255 0.000 2.366 228 K HA -0.018 4.301 4.320 -0.002 0.000 0.198 228 K C 1.757 178.423 176.600 0.110 0.000 1.044 228 K CA 0.090 56.340 56.287 -0.061 0.000 0.973 228 K CB -0.254 32.230 32.500 -0.027 0.000 0.767 228 K HN 0.158 nan 8.250 nan 0.000 0.475 229 F N 1.685 121.647 119.950 0.019 0.000 2.126 229 F HA -0.160 4.366 4.527 -0.002 0.000 0.299 229 F C 2.492 178.305 175.800 0.021 0.000 1.096 229 F CA 0.678 58.689 58.000 0.018 0.000 1.255 229 F CB -1.430 37.580 39.000 0.016 0.000 0.997 229 F HN 0.015 nan 8.300 nan 0.000 0.479 230 A N -0.175 122.766 122.820 0.202 0.000 1.933 230 A HA -0.173 4.145 4.320 -0.002 0.000 0.218 230 A C 2.398 180.042 177.584 0.101 0.000 1.175 230 A CA 1.413 53.525 52.037 0.124 0.000 0.628 230 A CB -0.444 18.607 19.000 0.086 0.000 0.814 230 A HN 0.109 nan 8.150 nan 0.000 0.444 231 K N -0.254 120.206 120.400 0.099 0.000 2.025 231 K HA 0.006 4.325 4.320 -0.002 0.000 0.207 231 K C 2.346 179.003 176.600 0.096 0.000 1.049 231 K CA 1.287 57.626 56.287 0.086 0.000 0.933 231 K CB -0.812 31.733 32.500 0.075 0.000 0.714 231 K HN 0.422 nan 8.250 nan 0.000 0.438 232 A N 2.023 124.914 122.820 0.118 0.000 1.908 232 A HA -0.217 4.101 4.320 -0.002 0.000 0.218 232 A C 2.115 179.745 177.584 0.077 0.000 1.181 232 A CA 1.835 53.934 52.037 0.104 0.000 0.627 232 A CB -0.364 18.715 19.000 0.132 0.000 0.818 232 A HN 0.289 nan 8.150 nan 0.000 0.445 233 K N -0.736 119.711 120.400 0.079 0.000 2.026 233 K HA -0.187 4.132 4.320 -0.002 0.000 0.208 233 K C 2.165 178.799 176.600 0.057 0.000 1.048 233 K CA 1.474 57.794 56.287 0.055 0.000 0.929 233 K CB -0.212 32.322 32.500 0.056 0.000 0.713 233 K HN 0.702 nan 8.250 nan 0.000 0.439 234 E N 1.147 121.386 120.200 0.066 0.000 2.085 234 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 234 E C 1.786 178.427 176.600 0.069 0.000 0.994 234 E CA 0.982 57.420 56.400 0.064 0.000 0.801 234 E CB 0.054 29.794 29.700 0.066 0.000 0.743 234 E HN 0.244 nan 8.360 nan 0.000 0.453 235 L N -1.380 119.889 121.223 0.077 0.000 2.554 235 L HA 0.155 4.494 4.340 -0.002 0.000 0.226 235 L C 1.597 178.512 176.870 0.076 0.000 1.137 235 L CA 0.637 55.529 54.840 0.087 0.000 0.863 235 L CB 0.473 42.591 42.059 0.097 0.000 0.985 235 L HN 0.450 nan 8.230 nan 0.000 0.451 236 G N -0.984 107.852 108.800 0.059 0.000 2.977 236 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.211 236 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.211 236 G C 0.347 175.268 174.900 0.034 0.000 0.994 236 G CA -0.189 44.939 45.100 0.048 0.000 0.795 236 G HN 0.268 nan 8.290 nan 0.000 0.518 237 A N 1.574 124.413 122.820 0.031 0.000 2.491 237 A HA 0.544 4.862 4.320 -0.002 0.000 0.261 237 A C 1.706 179.293 177.584 0.004 0.000 1.101 237 A CA 1.508 53.554 52.037 0.014 0.000 0.772 237 A CB 0.165 19.167 19.000 0.003 0.000 1.043 237 A HN 1.245 nan 8.150 nan 0.000 0.501 238 T N 0.362 114.917 114.554 0.002 0.000 2.995 238 T HA 0.121 4.470 4.350 -0.002 0.000 0.269 238 T C 0.393 175.078 174.700 -0.025 0.000 1.091 238 T CA 1.423 63.522 62.100 -0.002 0.000 1.128 238 T CB -0.204 68.669 68.868 0.007 0.000 0.891 238 T HN 0.732 nan 8.240 nan 0.000 0.492 239 E N -1.327 118.840 120.200 -0.054 0.000 2.412 239 E HA 0.629 4.977 4.350 -0.002 0.000 0.279 239 E C -1.669 174.821 176.600 -0.182 0.000 0.984 239 E CA -0.879 55.461 56.400 -0.099 0.000 0.788 239 E CB 2.097 31.745 29.700 -0.085 0.000 1.277 239 E HN 0.170 nan 8.360 nan 0.000 0.455 240 C N 1.460 120.566 119.300 -0.324 0.000 2.634 240 C HA 0.710 5.169 4.460 -0.002 0.000 0.313 240 C C -1.103 173.499 174.990 -0.648 0.000 1.198 240 C CA -0.607 58.027 59.018 -0.640 0.000 1.605 240 C CB 0.756 27.794 27.740 -1.170 0.000 2.196 240 C HN 0.501 nan 8.230 nan 0.000 0.486 241 I N 3.209 123.447 120.570 -0.552 0.000 2.656 241 I HA 0.372 4.541 4.170 -0.002 0.000 0.292 241 I C -0.734 175.385 176.117 0.003 0.000 1.144 241 I CA -0.276 60.911 61.300 -0.188 0.000 1.038 241 I CB 1.812 39.752 38.000 -0.100 0.000 1.244 241 I HN 0.668 nan 8.210 nan 0.000 0.420 242 N N 7.523 126.352 118.700 0.215 0.000 2.476 242 N HA 0.383 5.122 4.740 -0.002 0.000 0.257 242 N C -2.166 173.524 175.510 0.301 0.000 0.970 242 N CA -1.888 51.357 53.050 0.326 0.000 0.938 242 N CB 2.637 41.338 38.487 0.357 0.000 1.144 242 N HN 0.152 nan 8.380 nan 0.000 0.500 243 P HA -0.136 nan 4.420 nan 0.000 0.218 243 P C 0.712 178.169 177.300 0.262 0.000 1.146 243 P CA 1.384 64.632 63.100 0.246 0.000 0.820 243 P CB 0.467 32.262 31.700 0.157 0.000 0.778 244 Q N -1.208 118.699 119.800 0.178 0.000 2.369 244 Q HA -0.096 4.242 4.340 -0.002 0.000 0.206 244 Q C 1.258 177.299 176.000 0.067 0.000 0.963 244 Q CA 0.921 56.793 55.803 0.115 0.000 0.894 244 Q CB -0.486 28.298 28.738 0.076 0.000 0.965 244 Q HN 0.248 nan 8.270 nan 0.000 0.475 245 D N -0.926 119.479 120.400 0.009 0.000 2.378 245 D HA -0.076 4.562 4.640 -0.002 0.000 0.222 245 D C -0.458 175.599 176.300 -0.404 0.000 0.980 245 D CA 0.777 54.630 54.000 -0.244 0.000 0.907 245 D CB 0.127 40.651 40.800 -0.460 0.000 0.899 245 D HN 0.241 nan 8.370 nan 0.000 0.527 246 Y N -0.560 119.754 120.300 0.025 0.000 2.587 246 Y HA 0.349 4.898 4.550 -0.002 0.000 0.337 246 Y C 1.507 177.418 175.900 0.018 0.000 1.065 246 Y CA -0.912 57.199 58.100 0.018 0.000 1.126 246 Y CB 1.678 40.148 38.460 0.017 0.000 1.279 246 Y HN -0.464 nan 8.280 nan 0.000 0.489 247 K N 0.247 120.777 120.400 0.216 0.000 2.370 247 K HA 0.112 4.431 4.320 -0.002 0.000 0.194 247 K C -0.190 176.471 176.600 0.102 0.000 1.070 247 K CA 0.170 56.528 56.287 0.120 0.000 0.998 247 K CB 0.485 33.033 32.500 0.080 0.000 0.911 247 K HN 0.568 nan 8.250 nan 0.000 0.533 248 K N 1.257 121.723 120.400 0.110 0.000 2.156 248 K HA 0.396 4.715 4.320 -0.002 0.000 0.250 248 K C -2.933 173.673 176.600 0.010 0.000 0.955 248 K CA -2.197 54.115 56.287 0.042 0.000 0.855 248 K CB 1.200 33.712 32.500 0.019 0.000 1.101 248 K HN -0.323 nan 8.250 nan 0.000 0.434 249 P HA -0.054 nan 4.420 nan 0.000 0.265 249 P C 0.622 177.889 177.300 -0.056 0.000 1.187 249 P CA -0.302 62.792 63.100 -0.010 0.000 0.766 249 P CB 0.314 32.010 31.700 -0.007 0.000 0.820 250 I N 3.023 123.571 120.570 -0.037 0.000 2.399 250 I HA -0.321 3.847 4.170 -0.002 0.000 0.254 250 I C 1.633 177.729 176.117 -0.035 0.000 1.146 250 I CA 1.909 63.164 61.300 -0.075 0.000 1.412 250 I CB -0.497 37.532 38.000 0.049 0.000 1.076 250 I HN 0.348 nan 8.210 nan 0.000 0.432 251 Q N 0.332 120.135 119.800 0.006 0.000 2.050 251 Q HA -0.187 4.151 4.340 -0.002 0.000 0.202 251 Q C 2.163 178.132 176.000 -0.053 0.000 0.980 251 Q CA 2.006 57.806 55.803 -0.005 0.000 0.840 251 Q CB -0.558 28.159 28.738 -0.036 0.000 0.898 251 Q HN 0.553 nan 8.270 nan 0.000 0.424 252 E N 0.179 120.339 120.200 -0.067 0.000 2.070 252 E HA -0.195 4.154 4.350 -0.002 0.000 0.197 252 E C 2.082 178.624 176.600 -0.096 0.000 1.004 252 E CA 1.602 57.957 56.400 -0.074 0.000 0.805 252 E CB -0.162 29.501 29.700 -0.061 0.000 0.744 252 E HN 0.154 nan 8.360 nan 0.000 0.451 253 V N 1.458 121.278 119.914 -0.157 0.000 2.287 253 V HA -0.269 3.849 4.120 -0.002 0.000 0.248 253 V C 2.368 178.370 176.094 -0.153 0.000 1.053 253 V CA 1.572 63.738 62.300 -0.224 0.000 1.027 253 V CB -0.412 31.088 31.823 -0.538 0.000 0.646 253 V HN 0.261 nan 8.190 nan 0.000 0.447 254 L N -0.878 120.270 121.223 -0.125 0.000 2.109 254 L HA -0.134 4.204 4.340 -0.002 0.000 0.207 254 L C 2.608 179.448 176.870 -0.049 0.000 1.086 254 L CA 1.442 56.240 54.840 -0.070 0.000 0.760 254 L CB -0.474 41.572 42.059 -0.022 0.000 0.910 254 L HN 0.275 nan 8.230 nan 0.000 0.437 255 K N 0.022 120.387 120.400 -0.058 0.000 2.032 255 K HA -0.212 4.107 4.320 -0.002 0.000 0.209 255 K C 1.969 178.535 176.600 -0.056 0.000 1.048 255 K CA 1.559 57.807 56.287 -0.066 0.000 0.927 255 K CB -0.104 32.345 32.500 -0.085 0.000 0.712 255 K HN 0.356 nan 8.250 nan 0.000 0.441 256 E N 0.475 120.642 120.200 -0.054 0.000 2.110 256 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 256 E C 1.969 178.553 176.600 -0.028 0.000 0.988 256 E CA 0.993 57.369 56.400 -0.040 0.000 0.804 256 E CB -0.017 29.660 29.700 -0.039 0.000 0.745 256 E HN 0.259 nan 8.360 nan 0.000 0.458 257 M N 0.468 120.049 119.600 -0.033 0.000 2.319 257 M HA -0.079 4.400 4.480 -0.002 0.000 0.265 257 M C 1.119 177.413 176.300 -0.010 0.000 1.068 257 M CA 1.341 56.628 55.300 -0.021 0.000 1.118 257 M CB 0.311 32.891 32.600 -0.033 0.000 1.395 257 M HN 0.003 nan 8.290 nan 0.000 0.435 258 T N -3.173 111.375 114.554 -0.010 0.000 3.293 258 T HA 0.167 4.516 4.350 -0.002 0.000 0.276 258 T C 0.131 174.841 174.700 0.017 0.000 1.003 258 T CA -0.341 61.763 62.100 0.006 0.000 0.916 258 T CB -0.046 68.829 68.868 0.011 0.000 1.134 258 T HN 0.461 nan 8.240 nan 0.000 0.530 259 D N 0.777 121.182 120.400 0.009 0.000 2.800 259 D HA -0.198 4.441 4.640 -0.002 0.000 0.232 259 D C 1.139 177.457 176.300 0.030 0.000 1.137 259 D CA 1.545 55.558 54.000 0.021 0.000 0.718 259 D CB -1.415 39.405 40.800 0.032 0.000 1.084 259 D HN 1.029 nan 8.370 nan 0.000 0.432 260 G N -1.531 107.251 108.800 -0.030 0.000 2.238 260 G HA2 0.130 4.089 3.960 -0.002 0.000 0.217 260 G HA3 0.130 4.089 3.960 -0.002 0.000 0.217 260 G C 0.599 175.383 174.900 -0.194 0.000 0.996 260 G CA 0.577 45.592 45.100 -0.142 0.000 0.632 260 G HN 1.509 nan 8.290 nan 0.000 0.503 261 G N -2.023 106.758 108.800 -0.033 0.000 2.350 261 G HA2 0.505 4.464 3.960 -0.002 0.000 0.305 261 G HA3 0.505 4.464 3.960 -0.002 0.000 0.305 261 G C -0.943 173.979 174.900 0.038 0.000 1.479 261 G CA 0.256 45.343 45.100 -0.020 0.000 0.949 261 G HN 1.273 nan 8.290 nan 0.000 0.651 262 V N 0.690 120.613 119.914 0.015 0.000 2.834 262 V HA 0.295 4.414 4.120 -0.002 0.000 0.301 262 V C 0.979 177.047 176.094 -0.045 0.000 1.066 262 V CA 0.104 62.415 62.300 0.018 0.000 1.052 262 V CB 1.578 33.432 31.823 0.052 0.000 1.021 262 V HN 0.812 nan 8.190 nan 0.000 0.480 263 D N 2.580 122.924 120.400 -0.092 0.000 2.183 263 D HA 0.009 4.648 4.640 -0.002 0.000 0.203 263 D C -0.253 175.653 176.300 -0.656 0.000 0.969 263 D CA 1.633 55.411 54.000 -0.370 0.000 0.842 263 D CB 0.205 40.773 40.800 -0.385 0.000 0.957 263 D HN 0.377 nan 8.370 nan 0.000 0.484 264 F N 0.172 120.087 119.950 -0.058 0.000 2.562 264 F HA 0.227 4.753 4.527 -0.002 0.000 0.319 264 F C -0.163 175.484 175.800 -0.256 0.000 1.154 264 F CA -1.009 56.874 58.000 -0.195 0.000 0.931 264 F CB 1.859 40.774 39.000 -0.142 0.000 1.198 264 F HN -0.351 nan 8.300 nan 0.000 0.444 265 S N 1.908 117.496 115.700 -0.188 0.000 2.532 265 S HA 0.838 5.306 4.470 -0.002 0.000 0.301 265 S C -1.200 173.216 174.600 -0.307 0.000 1.083 265 S CA -0.743 57.411 58.200 -0.077 0.000 1.025 265 S CB 1.627 64.840 63.200 0.021 0.000 1.056 265 S HN 0.306 nan 8.310 nan 0.000 0.494 266 F N 0.885 120.958 119.950 0.204 0.000 2.477 266 F HA 0.422 4.948 4.527 -0.002 0.000 0.335 266 F C 0.422 176.327 175.800 0.175 0.000 1.130 266 F CA -0.626 57.468 58.000 0.157 0.000 0.948 266 F CB 1.648 40.723 39.000 0.126 0.000 1.154 266 F HN 0.623 nan 8.300 nan 0.000 0.439 267 E N 3.569 123.914 120.200 0.241 0.000 2.081 267 E HA 0.345 4.693 4.350 -0.002 0.000 0.281 267 E C -1.045 175.681 176.600 0.210 0.000 0.986 267 E CA -0.172 56.335 56.400 0.179 0.000 0.796 267 E CB 1.438 31.164 29.700 0.042 0.000 1.085 267 E HN 0.496 nan 8.360 nan 0.000 0.398 268 V N 7.373 127.426 119.914 0.232 0.000 2.446 268 V HA 0.253 4.372 4.120 -0.002 0.000 0.257 268 V C 0.589 176.778 176.094 0.158 0.000 1.036 268 V CA -0.015 62.389 62.300 0.173 0.000 1.196 268 V CB -0.380 31.535 31.823 0.153 0.000 1.446 268 V HN 0.681 nan 8.190 nan 0.000 0.558 269 I N 0.435 121.096 120.570 0.151 0.000 3.663 269 I HA 0.514 4.683 4.170 -0.002 0.000 0.263 269 I C 1.597 177.789 176.117 0.124 0.000 1.104 269 I CA 0.636 62.023 61.300 0.144 0.000 1.426 269 I CB 0.749 38.839 38.000 0.151 0.000 1.771 269 I HN 0.447 nan 8.210 nan 0.000 0.402 270 G N 2.264 111.112 108.800 0.080 0.000 2.145 270 G HA2 -0.122 3.836 3.960 -0.002 0.000 0.145 270 G HA3 -0.122 3.836 3.960 -0.002 0.000 0.145 270 G C -0.058 174.836 174.900 -0.010 0.000 1.017 270 G CA -0.578 44.532 45.100 0.016 0.000 0.682 270 G HN 0.173 nan 8.290 nan 0.000 0.504 271 R N -0.563 119.949 120.500 0.021 0.000 2.598 271 R HA 0.691 5.030 4.340 -0.002 0.000 0.279 271 R C 1.555 177.861 176.300 0.012 0.000 0.984 271 R CA -0.856 55.252 56.100 0.014 0.000 0.999 271 R CB 1.092 31.414 30.300 0.037 0.000 1.114 271 R HN 0.083 nan 8.270 nan 0.000 0.493 272 L N 1.198 122.426 121.223 0.008 0.000 2.056 272 L HA -0.219 4.120 4.340 -0.002 0.000 0.207 272 L C 1.618 178.495 176.870 0.011 0.000 1.078 272 L CA 1.745 56.594 54.840 0.015 0.000 0.749 272 L CB -0.498 41.569 42.059 0.014 0.000 0.901 272 L HN 0.758 nan 8.230 nan 0.000 0.433 273 D N -1.013 119.392 120.400 0.009 0.000 2.149 273 D HA -0.206 4.432 4.640 -0.002 0.000 0.198 273 D C 1.834 178.120 176.300 -0.024 0.000 0.990 273 D CA 1.839 55.840 54.000 0.002 0.000 0.839 273 D CB -0.733 40.080 40.800 0.022 0.000 0.948 273 D HN 0.326 nan 8.370 nan 0.000 0.460 274 T N -1.782 112.763 114.554 -0.015 0.000 2.951 274 T HA 0.006 4.355 4.350 -0.002 0.000 0.268 274 T C 2.037 176.606 174.700 -0.219 0.000 1.073 274 T CA 0.670 62.714 62.100 -0.094 0.000 1.134 274 T CB -0.369 68.527 68.868 0.047 0.000 0.884 274 T HN 0.109 nan 8.240 nan 0.000 0.479 275 M N 0.120 119.672 119.600 -0.079 0.000 2.132 275 M HA 0.029 4.508 4.480 -0.002 0.000 0.263 275 M C 2.533 178.801 176.300 -0.053 0.000 1.065 275 M CA 1.358 56.651 55.300 -0.012 0.000 1.122 275 M CB -0.461 32.205 32.600 0.108 0.000 1.365 275 M HN 0.160 nan 8.290 nan 0.000 0.411 276 M N 0.155 119.711 119.600 -0.073 0.000 2.059 276 M HA -0.134 4.345 4.480 -0.002 0.000 0.259 276 M C 2.506 178.684 176.300 -0.204 0.000 1.072 276 M CA 1.991 57.213 55.300 -0.130 0.000 1.117 276 M CB -1.115 31.438 32.600 -0.078 0.000 1.320 276 M HN 0.336 nan 8.290 nan 0.000 0.408 277 A N -1.003 121.695 122.820 -0.205 0.000 2.024 277 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 277 A C 2.404 179.761 177.584 -0.378 0.000 1.164 277 A CA 2.165 54.077 52.037 -0.209 0.000 0.643 277 A CB -0.763 18.181 19.000 -0.093 0.000 0.806 277 A HN 0.541 nan 8.150 nan 0.000 0.451 278 S N -1.126 114.212 115.700 -0.603 0.000 2.395 278 S HA -0.061 4.408 4.470 -0.002 0.000 0.225 278 S C 1.842 176.256 174.600 -0.310 0.000 1.027 278 S CA 1.178 59.006 58.200 -0.621 0.000 0.965 278 S CB -0.355 62.487 63.200 -0.596 0.000 0.812 278 S HN 0.443 nan 8.310 nan 0.000 0.482 279 L N 1.984 123.007 121.223 -0.334 0.000 2.005 279 L HA 0.154 4.493 4.340 -0.002 0.000 0.207 279 L C 2.066 178.743 176.870 -0.321 0.000 1.072 279 L CA 1.731 56.302 54.840 -0.448 0.000 0.744 279 L CB -0.878 40.715 42.059 -0.777 0.000 0.895 279 L HN 0.362 nan 8.230 nan 0.000 0.433 280 L N -0.399 120.664 121.223 -0.267 0.000 2.187 280 L HA -0.257 4.082 4.340 -0.002 0.000 0.213 280 L C 2.596 179.384 176.870 -0.137 0.000 1.100 280 L CA 1.302 56.027 54.840 -0.191 0.000 0.765 280 L CB -0.966 41.000 42.059 -0.155 0.000 0.904 280 L HN 0.624 nan 8.230 nan 0.000 0.437 281 C N -2.085 117.158 119.300 -0.096 0.000 2.626 281 C HA 0.227 4.686 4.460 -0.002 0.000 0.266 281 C C 1.473 176.435 174.990 -0.046 0.000 1.317 281 C CA -1.678 57.317 59.018 -0.038 0.000 1.716 281 C CB -2.178 25.603 27.740 0.069 0.000 1.819 281 C HN 0.573 nan 8.230 nan 0.000 0.578 282 C N -0.066 119.184 119.300 -0.084 0.000 2.358 282 C HA 0.585 5.044 4.460 -0.002 0.000 0.342 282 C C 0.371 175.318 174.990 -0.071 0.000 1.234 282 C CA -0.876 58.100 59.018 -0.070 0.000 1.969 282 C CB -0.958 26.719 27.740 -0.105 0.000 2.346 282 C HN 0.676 nan 8.230 nan 0.000 0.525 283 H N 1.660 120.655 119.070 -0.125 0.000 3.192 283 H HA 0.014 4.568 4.556 -0.003 0.000 0.295 283 H C 1.702 176.956 175.328 -0.123 0.000 0.943 283 H CA 1.298 57.277 56.048 -0.115 0.000 1.416 283 H CB 0.818 30.510 29.762 -0.117 0.000 1.434 283 H HN 0.906 nan 8.280 nan 0.000 0.565 284 E N 3.268 123.419 120.200 -0.081 0.000 2.393 284 E HA -0.203 4.146 4.350 -0.002 0.000 0.201 284 E C 1.025 177.652 176.600 0.045 0.000 1.025 284 E CA 1.072 57.447 56.400 -0.041 0.000 0.856 284 E CB 0.141 29.782 29.700 -0.099 0.000 0.771 284 E HN 0.570 nan 8.360 nan 0.000 0.526 285 A N 0.135 123.077 122.820 0.203 0.000 2.551 285 A HA 0.293 4.612 4.320 -0.002 0.000 0.252 285 A C 1.453 179.013 177.584 -0.039 0.000 1.199 285 A CA 0.161 52.242 52.037 0.073 0.000 0.972 285 A CB 0.288 19.344 19.000 0.094 0.000 1.153 285 A HN 0.578 nan 8.150 nan 0.000 0.559 286 C N -3.276 115.983 119.300 -0.069 0.000 4.008 286 C HA 0.536 4.995 4.460 -0.002 0.000 0.312 286 C C 0.954 175.816 174.990 -0.213 0.000 2.149 286 C CA -0.144 58.770 59.018 -0.172 0.000 1.586 286 C CB -0.682 26.895 27.740 -0.272 0.000 3.087 286 C HN 0.605 nan 8.230 nan 0.000 0.531 287 G N 1.275 109.983 108.800 -0.152 0.000 2.367 287 G HA2 0.559 4.518 3.960 -0.002 0.000 0.314 287 G HA3 0.559 4.518 3.960 -0.002 0.000 0.314 287 G C -0.628 174.152 174.900 -0.200 0.000 1.130 287 G CA 0.080 45.041 45.100 -0.231 0.000 0.864 287 G HN 0.283 nan 8.290 nan 0.000 0.486 288 T N 0.564 114.972 114.554 -0.243 0.000 2.829 288 T HA 0.516 4.864 4.350 -0.002 0.000 0.282 288 T C 0.024 174.685 174.700 -0.066 0.000 0.990 288 T CA -0.187 61.870 62.100 -0.072 0.000 1.028 288 T CB 1.487 70.399 68.868 0.073 0.000 0.951 288 T HN 0.470 nan 8.240 nan 0.000 0.460 289 S N 2.346 118.039 115.700 -0.012 0.000 2.449 289 S HA 0.624 5.093 4.470 -0.002 0.000 0.310 289 S C -0.669 173.986 174.600 0.091 0.000 1.096 289 S CA -0.627 57.566 58.200 -0.012 0.000 1.095 289 S CB 0.510 63.695 63.200 -0.025 0.000 1.007 289 S HN 0.461 nan 8.310 nan 0.000 0.474 290 V N 6.734 126.617 119.914 -0.052 0.000 2.384 290 V HA 0.456 4.574 4.120 -0.002 0.000 0.287 290 V C -0.016 176.141 176.094 0.104 0.000 1.020 290 V CA -0.697 61.621 62.300 0.030 0.000 0.850 290 V CB 1.414 33.253 31.823 0.027 0.000 0.987 290 V HN 0.831 nan 8.190 nan 0.000 0.436 291 I N 4.905 125.512 120.570 0.062 0.000 2.416 291 I HA 0.185 4.354 4.170 -0.002 0.000 0.288 291 I C 0.689 176.843 176.117 0.062 0.000 1.051 291 I CA 0.286 61.611 61.300 0.041 0.000 1.375 291 I CB 1.469 39.411 38.000 -0.096 0.000 1.407 291 I HN 0.436 nan 8.210 nan 0.000 0.516 292 V N 5.222 125.198 119.914 0.102 0.000 3.251 292 V HA 0.166 4.285 4.120 -0.002 0.000 0.239 292 V C 1.219 177.366 176.094 0.088 0.000 1.332 292 V CA 0.235 62.599 62.300 0.107 0.000 1.224 292 V CB 0.268 32.179 31.823 0.147 0.000 1.004 292 V HN 0.848 nan 8.190 nan 0.000 0.464 293 G N 0.647 109.502 108.800 0.093 0.000 2.664 293 G HA2 0.354 4.313 3.960 -0.002 0.000 0.242 293 G HA3 0.354 4.313 3.960 -0.002 0.000 0.242 293 G C -0.596 174.339 174.900 0.059 0.000 1.225 293 G CA 0.110 45.266 45.100 0.093 0.000 0.849 293 G HN 0.113 nan 8.290 nan 0.000 0.581 294 V N 2.867 122.818 119.914 0.062 0.000 2.398 294 V HA 0.304 4.423 4.120 -0.002 0.000 0.286 294 V C -1.861 174.177 176.094 -0.093 0.000 1.026 294 V CA -1.273 61.032 62.300 0.008 0.000 0.868 294 V CB 1.869 33.744 31.823 0.086 0.000 0.982 294 V HN 0.597 nan 8.190 nan 0.000 0.443 295 P HA 0.284 nan 4.420 nan 0.000 0.271 295 P C -2.598 174.638 177.300 -0.107 0.000 1.218 295 P CA -1.154 61.896 63.100 -0.084 0.000 0.780 295 P CB -0.145 31.519 31.700 -0.061 0.000 0.901 296 P HA 0.065 nan 4.420 nan 0.000 0.268 296 P C -0.500 176.773 177.300 -0.046 0.000 1.208 296 P CA -0.019 63.030 63.100 -0.085 0.000 0.777 296 P CB 0.223 31.887 31.700 -0.061 0.000 0.875 297 A N 2.223 125.026 122.820 -0.028 0.000 2.537 297 A HA 0.202 4.521 4.320 -0.002 0.000 0.260 297 A C 0.776 178.355 177.584 -0.009 0.000 1.082 297 A CA 0.546 52.577 52.037 -0.009 0.000 0.765 297 A CB -1.282 17.722 19.000 0.006 0.000 1.019 297 A HN 0.559 nan 8.150 nan 0.000 0.507 298 S N 1.084 116.779 115.700 -0.009 0.000 3.706 298 S HA -0.153 4.316 4.470 -0.002 0.000 0.363 298 S C -0.077 174.518 174.600 -0.009 0.000 0.999 298 S CA 1.399 59.594 58.200 -0.008 0.000 1.143 298 S CB -1.625 61.574 63.200 -0.002 0.000 0.902 298 S HN 0.887 nan 8.310 nan 0.000 0.476 299 Q N 0.370 120.162 119.800 -0.013 0.000 2.333 299 Q HA 0.509 4.848 4.340 -0.002 0.000 0.267 299 Q C -0.433 175.563 176.000 -0.006 0.000 1.012 299 Q CA -0.672 55.126 55.803 -0.008 0.000 0.824 299 Q CB 1.365 30.096 28.738 -0.010 0.000 1.290 299 Q HN 0.524 nan 8.270 nan 0.000 0.449 300 N N 1.333 120.034 118.700 0.002 0.000 2.384 300 N HA 0.523 5.262 4.740 -0.002 0.000 0.301 300 N C -1.145 174.380 175.510 0.025 0.000 1.133 300 N CA -0.670 52.386 53.050 0.010 0.000 0.853 300 N CB 1.612 40.105 38.487 0.010 0.000 1.241 300 N HN 0.284 nan 8.380 nan 0.000 0.502 301 L N 1.067 122.320 121.223 0.048 0.000 2.275 301 L HA 0.368 4.707 4.340 -0.002 0.000 0.288 301 L C -0.262 176.645 176.870 0.062 0.000 1.046 301 L CA -0.591 54.292 54.840 0.071 0.000 0.805 301 L CB 1.234 43.382 42.059 0.148 0.000 1.193 301 L HN 0.552 nan 8.230 nan 0.000 0.426 302 S N 5.135 120.856 115.700 0.035 0.000 2.405 302 S HA 0.424 4.893 4.470 -0.002 0.000 0.291 302 S C -0.117 174.492 174.600 0.016 0.000 1.137 302 S CA -0.478 57.736 58.200 0.023 0.000 1.061 302 S CB -0.087 63.118 63.200 0.008 0.000 1.001 302 S HN 0.452 nan 8.310 nan 0.000 0.507 303 I N 0.832 121.418 120.570 0.026 0.000 2.797 303 I HA 0.616 4.785 4.170 -0.002 0.000 0.307 303 I C -0.224 175.882 176.117 -0.018 0.000 1.033 303 I CA -0.945 60.348 61.300 -0.011 0.000 1.071 303 I CB 1.398 39.389 38.000 -0.015 0.000 1.255 303 I HN 0.260 nan 8.210 nan 0.000 0.445 304 N N 4.199 122.869 118.700 -0.051 0.000 2.425 304 N HA 0.380 5.119 4.740 -0.002 0.000 0.268 304 N C -1.959 173.522 175.510 -0.047 0.000 0.991 304 N CA -2.008 51.016 53.050 -0.043 0.000 0.931 304 N CB 1.847 40.302 38.487 -0.053 0.000 1.130 304 N HN 0.473 nan 8.380 nan 0.000 0.493 305 P HA -0.085 nan 4.420 nan 0.000 0.225 305 P C 1.533 178.815 177.300 -0.031 0.000 1.148 305 P CA 0.653 63.743 63.100 -0.017 0.000 0.779 305 P CB 0.319 32.019 31.700 -0.001 0.000 0.780 306 M N -0.756 118.820 119.600 -0.039 0.000 2.279 306 M HA -0.062 4.417 4.480 -0.002 0.000 0.264 306 M C 2.088 178.351 176.300 -0.062 0.000 1.062 306 M CA 1.159 56.433 55.300 -0.044 0.000 1.099 306 M CB -1.418 31.156 32.600 -0.044 0.000 1.394 306 M HN 0.006 nan 8.290 nan 0.000 0.426 307 L N -0.749 120.422 121.223 -0.087 0.000 2.187 307 L HA -0.231 4.107 4.340 -0.002 0.000 0.213 307 L C 2.116 178.915 176.870 -0.118 0.000 1.100 307 L CA 0.978 55.742 54.840 -0.126 0.000 0.765 307 L CB -0.583 41.366 42.059 -0.184 0.000 0.904 307 L HN 0.289 nan 8.230 nan 0.000 0.437 308 L N -1.691 119.484 121.223 -0.081 0.000 2.253 308 L HA -0.067 4.272 4.340 -0.002 0.000 0.205 308 L C 2.294 179.145 176.870 -0.031 0.000 1.078 308 L CA 0.037 54.848 54.840 -0.049 0.000 0.805 308 L CB -0.337 41.721 42.059 -0.002 0.000 0.963 308 L HN 0.106 nan 8.230 nan 0.000 0.459 309 L N 0.515 121.722 121.223 -0.027 0.000 2.189 309 L HA -0.203 4.136 4.340 -0.002 0.000 0.214 309 L C 2.497 179.354 176.870 -0.023 0.000 1.097 309 L CA 2.288 57.116 54.840 -0.020 0.000 0.764 309 L CB -0.695 41.352 42.059 -0.020 0.000 0.900 309 L HN 0.416 nan 8.230 nan 0.000 0.436 310 T N -3.585 110.950 114.554 -0.031 0.000 3.035 310 T HA 0.219 4.568 4.350 -0.002 0.000 0.268 310 T C 1.421 176.109 174.700 -0.020 0.000 1.109 310 T CA 0.620 62.705 62.100 -0.025 0.000 1.119 310 T CB -0.229 68.619 68.868 -0.032 0.000 0.900 310 T HN 0.591 nan 8.240 nan 0.000 0.503 311 G N 1.860 110.645 108.800 -0.025 0.000 2.200 311 G HA2 -0.098 3.860 3.960 -0.002 0.000 0.145 311 G HA3 -0.098 3.860 3.960 -0.002 0.000 0.145 311 G C -0.019 174.860 174.900 -0.034 0.000 1.021 311 G CA -0.464 44.621 45.100 -0.025 0.000 0.720 311 G HN 0.871 nan 8.290 nan 0.000 0.494 312 R N 0.325 120.798 120.500 -0.044 0.000 2.368 312 R HA 0.716 5.055 4.340 -0.002 0.000 0.302 312 R C -0.533 175.750 176.300 -0.029 0.000 1.002 312 R CA -0.432 55.634 56.100 -0.058 0.000 0.929 312 R CB 0.978 31.221 30.300 -0.095 0.000 1.073 312 R HN -0.018 nan 8.270 nan 0.000 0.464 313 T N 2.529 117.077 114.554 -0.011 0.000 2.856 313 T HA 0.148 4.496 4.350 -0.002 0.000 0.292 313 T C -1.265 173.513 174.700 0.129 0.000 0.980 313 T CA -0.044 62.086 62.100 0.048 0.000 1.091 313 T CB 0.441 69.330 68.868 0.034 0.000 0.936 313 T HN 0.491 nan 8.240 nan 0.000 0.503 314 W N 5.197 126.466 121.300 -0.052 0.000 2.554 314 W HA 0.518 5.177 4.660 -0.002 0.000 0.324 314 W C -0.802 175.688 176.519 -0.048 0.000 1.018 314 W CA -1.724 55.586 57.345 -0.058 0.000 1.243 314 W CB 0.717 30.142 29.460 -0.058 0.000 1.345 314 W HN 0.667 nan 8.180 nan 0.000 0.441 315 K N 3.845 124.281 120.400 0.059 0.000 2.508 315 K HA 0.938 5.256 4.320 -0.002 0.000 0.260 315 K C -0.206 176.318 176.600 -0.127 0.000 0.949 315 K CA -1.110 55.133 56.287 -0.074 0.000 0.834 315 K CB 2.126 34.618 32.500 -0.012 0.000 1.365 315 K HN 0.444 nan 8.250 nan 0.000 0.437 316 G N -0.137 108.569 108.800 -0.156 0.000 2.568 316 G HA2 0.841 4.799 3.960 -0.002 0.000 0.313 316 G HA3 0.841 4.799 3.960 -0.002 0.000 0.313 316 G C -1.471 173.386 174.900 -0.071 0.000 1.227 316 G CA -0.874 44.151 45.100 -0.126 0.000 0.979 316 G HN 0.789 nan 8.290 nan 0.000 0.486 317 A N -0.868 121.935 122.820 -0.029 0.000 2.594 317 A HA 0.655 4.974 4.320 -0.002 0.000 0.296 317 A C -1.395 176.226 177.584 0.062 0.000 1.056 317 A CA -0.398 51.642 52.037 0.006 0.000 0.693 317 A CB 1.381 20.395 19.000 0.024 0.000 1.278 317 A HN 1.216 nan 8.150 nan 0.000 0.408 318 V N 1.684 121.664 119.914 0.110 0.000 2.630 318 V HA 0.472 4.591 4.120 -0.002 0.000 0.305 318 V C 0.448 176.711 176.094 0.282 0.000 1.046 318 V CA 0.241 62.670 62.300 0.216 0.000 0.934 318 V CB 1.075 33.071 31.823 0.289 0.000 1.003 318 V HN 1.152 nan 8.190 nan 0.000 0.451 319 Y N 2.970 123.403 120.300 0.223 0.000 4.236 319 Y HA -0.280 4.269 4.550 -0.002 0.000 0.220 319 Y C 1.553 177.581 175.900 0.214 0.000 1.115 319 Y CA 1.657 59.867 58.100 0.183 0.000 1.811 319 Y CB -1.216 37.225 38.460 -0.033 0.000 1.581 319 Y HN 1.188 nan 8.280 nan 0.000 0.643 320 G N -0.674 108.286 108.800 0.267 0.000 2.258 320 G HA2 0.028 3.987 3.960 -0.002 0.000 0.274 320 G HA3 0.028 3.987 3.960 -0.002 0.000 0.274 320 G C 1.423 176.214 174.900 -0.181 0.000 1.021 320 G CA 1.128 46.269 45.100 0.067 0.000 0.798 320 G HN 2.035 nan 8.290 nan 0.000 0.507 321 G N -2.050 106.732 108.800 -0.029 0.000 2.225 321 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.267 321 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.267 321 G C 0.255 175.063 174.900 -0.152 0.000 1.024 321 G CA 0.545 45.590 45.100 -0.091 0.000 0.784 321 G HN 1.147 nan 8.290 nan 0.000 0.507 322 F N 0.542 120.504 119.950 0.021 0.000 2.396 322 F HA 0.460 4.986 4.527 -0.002 0.000 0.343 322 F C 1.102 176.822 175.800 -0.134 0.000 1.104 322 F CA -0.843 57.129 58.000 -0.047 0.000 1.161 322 F CB 1.016 39.979 39.000 -0.062 0.000 1.146 322 F HN -0.202 nan 8.300 nan 0.000 0.522 323 K N 2.303 122.751 120.400 0.079 0.000 2.383 323 K HA 0.054 4.373 4.320 -0.002 0.000 0.286 323 K C 1.148 177.671 176.600 -0.129 0.000 1.051 323 K CA 0.231 56.497 56.287 -0.035 0.000 0.974 323 K CB 0.953 33.445 32.500 -0.014 0.000 0.968 323 K HN 0.826 nan 8.250 nan 0.000 0.475 324 S N 3.463 118.979 115.700 -0.306 0.000 2.353 324 S HA -0.230 4.238 4.470 -0.002 0.000 0.222 324 S C 1.839 176.269 174.600 -0.283 0.000 1.035 324 S CA 1.137 59.044 58.200 -0.488 0.000 1.025 324 S CB -0.111 62.675 63.200 -0.689 0.000 0.902 324 S HN 0.647 nan 8.310 nan 0.000 0.440 325 K N 1.170 121.460 120.400 -0.184 0.000 2.097 325 K HA -0.063 4.256 4.320 -0.002 0.000 0.205 325 K C 2.197 178.745 176.600 -0.087 0.000 1.050 325 K CA 1.473 57.691 56.287 -0.115 0.000 0.938 325 K CB -0.084 32.366 32.500 -0.084 0.000 0.718 325 K HN 0.585 nan 8.250 nan 0.000 0.442 326 E N -1.237 118.918 120.200 -0.075 0.000 2.190 326 E HA -0.035 4.314 4.350 -0.002 0.000 0.191 326 E C 1.889 178.466 176.600 -0.038 0.000 0.978 326 E CA 0.688 57.064 56.400 -0.040 0.000 0.839 326 E CB 0.195 29.886 29.700 -0.015 0.000 0.787 326 E HN 0.428 nan 8.360 nan 0.000 0.473 327 G N 1.459 110.221 108.800 -0.064 0.000 2.425 327 G HA2 -0.178 3.780 3.960 -0.002 0.000 0.213 327 G HA3 -0.178 3.780 3.960 -0.002 0.000 0.213 327 G C 1.518 176.277 174.900 -0.235 0.000 1.201 327 G CA 0.235 45.279 45.100 -0.094 0.000 0.799 327 G HN 0.010 nan 8.290 nan 0.000 0.534 328 I N 2.474 122.892 120.570 -0.253 0.000 2.163 328 I HA -0.096 4.073 4.170 -0.002 0.000 0.243 328 I C 0.148 176.195 176.117 -0.116 0.000 1.085 328 I CA 1.239 62.417 61.300 -0.204 0.000 1.347 328 I CB -0.861 37.057 38.000 -0.137 0.000 1.044 328 I HN 0.166 nan 8.210 nan 0.000 0.408 329 P HA -0.255 nan 4.420 nan 0.000 0.215 329 P C 1.674 178.960 177.300 -0.024 0.000 1.157 329 P CA 1.645 64.719 63.100 -0.043 0.000 0.874 329 P CB -0.198 31.482 31.700 -0.034 0.000 0.790 330 K N 0.284 120.672 120.400 -0.021 0.000 2.152 330 K HA -0.103 4.215 4.320 -0.002 0.000 0.206 330 K C 2.226 178.854 176.600 0.046 0.000 1.048 330 K CA 1.027 57.325 56.287 0.018 0.000 0.933 330 K CB -0.745 31.776 32.500 0.036 0.000 0.721 330 K HN 0.196 nan 8.250 nan 0.000 0.447 331 L N 0.196 121.424 121.223 0.010 0.000 2.109 331 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 331 L C 2.455 179.418 176.870 0.155 0.000 1.086 331 L CA 0.412 55.315 54.840 0.104 0.000 0.760 331 L CB -0.220 41.838 42.059 -0.002 0.000 0.910 331 L HN -0.114 nan 8.230 nan 0.000 0.437 332 V N 0.068 120.010 119.914 0.047 0.000 2.343 332 V HA -0.313 3.806 4.120 -0.002 0.000 0.247 332 V C 2.728 178.854 176.094 0.053 0.000 1.051 332 V CA 1.789 64.100 62.300 0.018 0.000 1.036 332 V CB -0.792 31.013 31.823 -0.031 0.000 0.654 332 V HN 0.488 nan 8.190 nan 0.000 0.451 333 A N 0.078 122.921 122.820 0.038 0.000 1.883 333 A HA -0.272 4.046 4.320 -0.002 0.000 0.217 333 A C 2.003 179.598 177.584 0.019 0.000 1.186 333 A CA 2.120 54.173 52.037 0.027 0.000 0.624 333 A CB -0.701 18.315 19.000 0.027 0.000 0.822 333 A HN 0.554 nan 8.150 nan 0.000 0.444 334 D N -1.104 119.333 120.400 0.061 0.000 2.149 334 D HA -0.151 4.488 4.640 -0.002 0.000 0.198 334 D C 1.625 177.812 176.300 -0.188 0.000 0.990 334 D CA 1.377 55.411 54.000 0.056 0.000 0.839 334 D CB -0.489 40.477 40.800 0.277 0.000 0.948 334 D HN 0.513 nan 8.370 nan 0.000 0.460 335 F N 0.965 120.574 119.950 -0.569 0.000 2.075 335 F HA -0.203 4.323 4.527 -0.002 0.000 0.297 335 F C 2.298 177.804 175.800 -0.491 0.000 1.113 335 F CA 1.170 58.577 58.000 -0.989 0.000 1.218 335 F CB -0.214 38.309 39.000 -0.796 0.000 0.984 335 F HN -0.209 nan 8.300 nan 0.000 0.472 336 M N 0.779 120.310 119.600 -0.115 0.000 2.202 336 M HA -0.042 4.437 4.480 -0.002 0.000 0.262 336 M C 1.772 177.958 176.300 -0.190 0.000 1.063 336 M CA 1.502 56.722 55.300 -0.134 0.000 1.097 336 M CB -0.904 31.691 32.600 -0.008 0.000 1.382 336 M HN 0.234 nan 8.290 nan 0.000 0.413 337 A N -1.025 121.695 122.820 -0.167 0.000 2.476 337 A HA 0.163 4.482 4.320 -0.002 0.000 0.263 337 A C 0.512 177.994 177.584 -0.170 0.000 1.342 337 A CA -0.074 51.886 52.037 -0.129 0.000 0.926 337 A CB -0.477 18.486 19.000 -0.061 0.000 1.019 337 A HN 0.364 nan 8.150 nan 0.000 0.515 338 K N -1.099 119.125 120.400 -0.293 0.000 3.069 338 K HA -0.187 4.131 4.320 -0.002 0.000 0.267 338 K C 0.618 177.082 176.600 -0.228 0.000 1.082 338 K CA 1.180 57.282 56.287 -0.308 0.000 0.782 338 K CB -1.357 31.024 32.500 -0.197 0.000 1.230 338 K HN 0.515 nan 8.250 nan 0.000 0.488 339 K N -0.140 120.114 120.400 -0.244 0.000 2.116 339 K HA 0.072 4.391 4.320 -0.002 0.000 0.203 339 K C 0.961 177.627 176.600 0.111 0.000 1.052 339 K CA 1.398 57.676 56.287 -0.015 0.000 0.952 339 K CB 0.117 32.717 32.500 0.167 0.000 0.729 339 K HN 0.402 nan 8.250 nan 0.000 0.446 340 F N -3.791 116.122 119.950 -0.063 0.000 2.754 340 F HA 0.669 5.195 4.527 -0.002 0.000 0.320 340 F C -0.992 174.763 175.800 -0.074 0.000 1.156 340 F CA -1.398 56.586 58.000 -0.027 0.000 0.950 340 F CB 1.288 40.290 39.000 0.004 0.000 1.388 340 F HN -0.437 nan 8.300 nan 0.000 0.485 341 S N 0.876 116.718 115.700 0.236 0.000 2.614 341 S HA 0.488 4.957 4.470 -0.002 0.000 0.288 341 S C -0.104 174.632 174.600 0.227 0.000 1.137 341 S CA -0.712 57.569 58.200 0.134 0.000 0.992 341 S CB 1.565 64.794 63.200 0.049 0.000 1.026 341 S HN 0.727 nan 8.310 nan 0.000 0.486 342 L N 1.440 122.817 121.223 0.258 0.000 2.591 342 L HA 0.079 4.418 4.340 -0.002 0.000 0.228 342 L C 1.616 178.563 176.870 0.129 0.000 1.133 342 L CA 0.280 55.220 54.840 0.167 0.000 0.880 342 L CB -0.267 41.845 42.059 0.088 0.000 1.033 342 L HN 0.614 nan 8.230 nan 0.000 0.450 343 D N 1.421 121.895 120.400 0.124 0.000 2.116 343 D HA -0.234 4.405 4.640 -0.002 0.000 0.193 343 D C 2.204 178.551 176.300 0.078 0.000 0.998 343 D CA 1.815 55.868 54.000 0.089 0.000 0.836 343 D CB 0.220 41.062 40.800 0.070 0.000 0.951 343 D HN 0.376 nan 8.370 nan 0.000 0.449 344 A N 0.455 123.327 122.820 0.085 0.000 2.024 344 A HA -0.140 4.178 4.320 -0.002 0.000 0.220 344 A C 2.376 180.002 177.584 0.070 0.000 1.164 344 A CA 0.955 53.038 52.037 0.077 0.000 0.643 344 A CB -0.540 18.512 19.000 0.087 0.000 0.806 344 A HN 0.225 nan 8.150 nan 0.000 0.451 345 L N -0.975 120.296 121.223 0.079 0.000 2.162 345 L HA 0.138 4.476 4.340 -0.002 0.000 0.205 345 L C 0.263 177.153 176.870 0.034 0.000 1.086 345 L CA 0.132 55.011 54.840 0.064 0.000 0.778 345 L CB -0.276 41.840 42.059 0.095 0.000 0.928 345 L HN 0.203 nan 8.230 nan 0.000 0.446 346 I N 0.123 120.719 120.570 0.043 0.000 2.406 346 I HA -0.058 4.110 4.170 -0.002 0.000 0.293 346 I C 1.361 177.499 176.117 0.034 0.000 1.101 346 I CA 0.265 61.584 61.300 0.031 0.000 1.334 346 I CB 1.026 39.053 38.000 0.044 0.000 1.421 346 I HN -0.039 nan 8.210 nan 0.000 0.513 347 T N 4.444 118.995 114.554 -0.004 0.000 3.033 347 T HA 0.125 4.474 4.350 -0.002 0.000 0.248 347 T C 0.312 175.128 174.700 0.194 0.000 1.040 347 T CA 0.798 62.904 62.100 0.010 0.000 1.133 347 T CB 0.052 68.820 68.868 -0.165 0.000 0.895 347 T HN 0.501 nan 8.240 nan 0.000 0.465 348 H N -0.484 118.587 119.070 0.002 0.000 2.930 348 H HA 0.646 5.201 4.556 -0.002 0.000 0.371 348 H C -1.247 174.079 175.328 -0.005 0.000 1.169 348 H CA -0.996 55.049 56.048 -0.005 0.000 1.157 348 H CB 1.533 31.287 29.762 -0.013 0.000 1.789 348 H HN -0.026 nan 8.280 nan 0.000 0.547 349 V N 3.733 123.717 119.914 0.116 0.000 2.588 349 V HA 0.474 4.592 4.120 -0.002 0.000 0.304 349 V C -0.219 175.892 176.094 0.028 0.000 1.042 349 V CA -0.608 61.726 62.300 0.057 0.000 0.877 349 V CB 1.903 33.750 31.823 0.039 0.000 0.996 349 V HN 0.469 nan 8.190 nan 0.000 0.425 350 L N 5.360 126.585 121.223 0.003 0.000 2.327 350 L HA 0.644 4.983 4.340 -0.002 0.000 0.258 350 L C -2.571 174.258 176.870 -0.070 0.000 1.024 350 L CA -2.094 52.726 54.840 -0.032 0.000 0.825 350 L CB 3.243 45.279 42.059 -0.037 0.000 1.386 350 L HN 0.386 nan 8.230 nan 0.000 0.417 351 P HA -0.006 nan 4.420 nan 0.000 0.276 351 P C 0.608 177.803 177.300 -0.176 0.000 1.230 351 P CA -0.206 62.824 63.100 -0.117 0.000 0.776 351 P CB 0.617 32.266 31.700 -0.085 0.000 0.888 352 F N 4.073 123.753 119.950 -0.449 0.000 2.176 352 F HA -0.270 4.256 4.527 -0.002 0.000 0.301 352 F C 1.434 177.045 175.800 -0.315 0.000 1.071 352 F CA 1.955 59.643 58.000 -0.520 0.000 1.289 352 F CB -0.575 37.821 39.000 -1.007 0.000 1.028 352 F HN 0.268 nan 8.300 nan 0.000 0.494 353 E N 0.180 120.076 120.200 -0.506 0.000 2.409 353 E HA -0.110 4.239 4.350 -0.002 0.000 0.198 353 E C 1.340 177.709 176.600 -0.385 0.000 1.024 353 E CA 0.781 56.880 56.400 -0.501 0.000 0.861 353 E CB -0.225 29.337 29.700 -0.230 0.000 0.788 353 E HN 0.298 nan 8.360 nan 0.000 0.521 354 K N 0.358 120.574 120.400 -0.307 0.000 2.500 354 K HA 0.168 4.487 4.320 -0.002 0.000 0.206 354 K C 1.416 177.893 176.600 -0.206 0.000 1.034 354 K CA -0.121 56.042 56.287 -0.207 0.000 1.179 354 K CB 0.116 32.536 32.500 -0.134 0.000 0.884 354 K HN 0.243 nan 8.250 nan 0.000 0.493 355 I N 1.459 121.830 120.570 -0.332 0.000 2.194 355 I HA -0.393 3.776 4.170 -0.002 0.000 0.246 355 I C 0.879 176.954 176.117 -0.071 0.000 1.093 355 I CA 1.663 62.800 61.300 -0.271 0.000 1.355 355 I CB 0.155 37.792 38.000 -0.604 0.000 1.046 355 I HN 0.204 nan 8.210 nan 0.000 0.413 356 N N 0.838 119.481 118.700 -0.095 0.000 2.289 356 N HA -0.206 4.532 4.740 -0.002 0.000 0.184 356 N C 1.672 177.173 175.510 -0.015 0.000 1.016 356 N CA 1.040 54.053 53.050 -0.061 0.000 0.872 356 N CB -0.293 38.138 38.487 -0.093 0.000 0.973 356 N HN 0.479 nan 8.380 nan 0.000 0.433 357 E N -0.033 120.150 120.200 -0.028 0.000 2.072 357 E HA -0.062 4.287 4.350 -0.002 0.000 0.191 357 E C 1.954 178.567 176.600 0.022 0.000 0.985 357 E CA 0.942 57.333 56.400 -0.016 0.000 0.801 357 E CB -0.187 29.492 29.700 -0.035 0.000 0.750 357 E HN 0.457 nan 8.360 nan 0.000 0.452 358 G N 0.226 109.058 108.800 0.052 0.000 2.418 358 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 358 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 358 G C 1.244 176.170 174.900 0.043 0.000 1.158 358 G CA 0.328 45.468 45.100 0.066 0.000 0.771 358 G HN 0.157 nan 8.290 nan 0.000 0.545 359 F N 1.658 121.515 119.950 -0.155 0.000 2.234 359 F HA 0.047 4.573 4.527 -0.002 0.000 0.299 359 F C 2.360 177.854 175.800 -0.510 0.000 1.087 359 F CA 1.039 58.861 58.000 -0.297 0.000 1.340 359 F CB -0.047 38.776 39.000 -0.295 0.000 1.031 359 F HN 0.084 nan 8.300 nan 0.000 0.500 360 D N 0.165 120.478 120.400 -0.145 0.000 2.144 360 D HA -0.144 4.495 4.640 -0.002 0.000 0.199 360 D C 2.455 178.741 176.300 -0.024 0.000 0.984 360 D CA 1.074 55.010 54.000 -0.106 0.000 0.834 360 D CB -0.621 40.168 40.800 -0.020 0.000 0.955 360 D HN 0.243 nan 8.370 nan 0.000 0.465 361 L N 0.155 121.378 121.223 0.000 0.000 2.042 361 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 361 L C 2.417 179.291 176.870 0.007 0.000 1.076 361 L CA 0.533 55.402 54.840 0.049 0.000 0.749 361 L CB -0.350 41.786 42.059 0.128 0.000 0.893 361 L HN 0.046 nan 8.230 nan 0.000 0.432 362 L N -0.460 120.729 121.223 -0.055 0.000 1.994 362 L HA -0.227 4.111 4.340 -0.002 0.000 0.208 362 L C 2.182 179.111 176.870 0.099 0.000 1.071 362 L CA 1.810 56.627 54.840 -0.038 0.000 0.745 362 L CB -0.694 41.292 42.059 -0.121 0.000 0.892 362 L HN 0.284 nan 8.230 nan 0.000 0.431 363 H N -1.695 117.375 119.070 -0.000 0.000 2.571 363 H HA 0.041 4.596 4.556 -0.002 0.000 0.283 363 H C 0.560 175.897 175.328 0.015 0.000 1.075 363 H CA 0.332 56.391 56.048 0.018 0.000 1.191 363 H CB 0.002 29.788 29.762 0.040 0.000 1.309 363 H HN 0.292 nan 8.280 nan 0.000 0.628 364 S N -1.082 114.685 115.700 0.111 0.000 3.067 364 S HA 0.184 4.653 4.470 -0.002 0.000 0.253 364 S C 1.338 175.960 174.600 0.036 0.000 0.942 364 S CA 0.136 58.376 58.200 0.066 0.000 1.197 364 S CB 1.332 64.571 63.200 0.064 0.000 1.143 364 S HN 0.679 nan 8.310 nan 0.000 0.638 365 G N 2.085 110.900 108.800 0.024 0.000 2.187 365 G HA2 -0.365 3.593 3.960 -0.002 0.000 0.261 365 G HA3 -0.365 3.593 3.960 -0.002 0.000 0.261 365 G C 0.782 175.679 174.900 -0.005 0.000 1.000 365 G CA 1.317 46.416 45.100 -0.003 0.000 0.718 365 G HN 0.458 nan 8.290 nan 0.000 0.519 366 K N 0.454 120.866 120.400 0.021 0.000 2.098 366 K HA 0.178 4.496 4.320 -0.002 0.000 0.203 366 K C 1.701 178.296 176.600 -0.010 0.000 1.051 366 K CA 1.163 57.489 56.287 0.064 0.000 0.957 366 K CB 0.103 32.703 32.500 0.166 0.000 0.738 366 K HN 0.579 nan 8.250 nan 0.000 0.447 367 S N -0.447 115.175 115.700 -0.130 0.000 2.525 367 S HA 0.416 4.885 4.470 -0.002 0.000 0.290 367 S C 0.780 175.275 174.600 -0.174 0.000 1.152 367 S CA -0.882 57.118 58.200 -0.335 0.000 1.072 367 S CB 1.506 64.449 63.200 -0.429 0.000 1.027 367 S HN 0.005 nan 8.310 nan 0.000 0.500 368 I N 0.312 120.781 120.570 -0.168 0.000 4.169 368 I HA 0.266 4.434 4.170 -0.002 0.000 0.230 368 I C 0.647 176.703 176.117 -0.102 0.000 1.009 368 I CA -0.171 61.079 61.300 -0.083 0.000 1.554 368 I CB 0.064 38.040 38.000 -0.039 0.000 1.437 368 I HN 0.362 nan 8.210 nan 0.000 0.458 369 R N 1.713 122.157 120.500 -0.093 0.000 2.310 369 R HA 0.389 4.728 4.340 -0.002 0.000 0.324 369 R C -1.141 175.099 176.300 -0.100 0.000 0.955 369 R CA -0.308 55.745 56.100 -0.079 0.000 0.830 369 R CB 1.330 31.619 30.300 -0.020 0.000 1.154 369 R HN 0.181 nan 8.270 nan 0.000 0.458 370 T N 2.653 117.142 114.554 -0.107 0.000 2.771 370 T HA 0.286 4.635 4.350 -0.002 0.000 0.291 370 T C 0.187 174.888 174.700 0.002 0.000 0.954 370 T CA -0.276 61.792 62.100 -0.053 0.000 1.045 370 T CB 1.350 70.194 68.868 -0.041 0.000 0.917 370 T HN 0.087 nan 8.240 nan 0.000 0.484 371 V N 5.406 125.338 119.914 0.030 0.000 2.427 371 V HA 0.406 4.525 4.120 -0.002 0.000 0.286 371 V C -0.000 176.118 176.094 0.041 0.000 1.034 371 V CA -0.774 61.554 62.300 0.047 0.000 0.893 371 V CB 1.342 33.192 31.823 0.046 0.000 0.982 371 V HN 0.710 nan 8.190 nan 0.000 0.452 372 L N 5.282 126.537 121.223 0.054 0.000 2.282 372 L HA 0.570 4.908 4.340 -0.002 0.000 0.288 372 L C 0.388 177.230 176.870 -0.046 0.000 1.033 372 L CA -0.223 54.607 54.840 -0.016 0.000 0.807 372 L CB 1.782 43.847 42.059 0.009 0.000 1.209 372 L HN 0.743 nan 8.230 nan 0.000 0.423 373 T N -0.689 113.788 114.554 -0.129 0.000 2.945 373 T HA 0.731 5.080 4.350 -0.002 0.000 0.286 373 T C -0.447 174.070 174.700 -0.304 0.000 1.025 373 T CA -0.610 61.449 62.100 -0.067 0.000 1.039 373 T CB 1.762 70.632 68.868 0.004 0.000 1.068 373 T HN 0.103 nan 8.240 nan 0.000 0.497 374 F N 0.000 119.953 119.950 0.005 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 374 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 374 F CB 0.000 38.933 39.000 -0.112 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574