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 1axe_1_B DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLWTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 0.000 174.582 174.600 -0.030 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 2 T N 0.561 115.089 114.554 -0.044 0.000 2.833 2 T HA 0.160 4.527 4.350 0.029 0.000 0.269 2 T C 0.958 175.615 174.700 -0.072 0.000 1.054 2 T CA 0.979 63.031 62.100 -0.080 0.000 1.135 2 T CB -0.782 68.005 68.868 -0.134 0.000 0.869 2 T HN 1.095 nan 8.240 nan 0.000 0.466 3 A N 1.326 124.119 122.820 -0.046 0.000 2.573 3 A HA 0.435 4.772 4.320 0.029 0.000 0.250 3 A C 1.821 179.381 177.584 -0.039 0.000 1.049 3 A CA 0.455 52.470 52.037 -0.038 0.000 0.767 3 A CB -1.323 17.663 19.000 -0.023 0.000 0.965 3 A HN 1.615 nan 8.150 nan 0.000 0.514 4 G N 1.605 110.380 108.800 -0.042 0.000 2.184 4 G HA2 -0.280 3.697 3.960 0.029 0.000 0.264 4 G HA3 -0.280 3.697 3.960 0.029 0.000 0.264 4 G C 0.353 175.228 174.900 -0.042 0.000 0.975 4 G CA 1.090 46.166 45.100 -0.039 0.000 0.642 4 G HN 0.971 nan 8.290 nan 0.000 0.536 5 K N -0.120 120.249 120.400 -0.052 0.000 2.221 5 K HA 0.656 4.993 4.320 0.029 0.000 0.243 5 K C 0.428 176.988 176.600 -0.067 0.000 0.968 5 K CA -0.840 55.416 56.287 -0.052 0.000 0.846 5 K CB 1.962 34.433 32.500 -0.049 0.000 1.141 5 K HN -0.015 nan 8.250 nan 0.000 0.434 6 V N 4.366 124.248 119.914 -0.054 0.000 2.655 6 V HA 0.105 4.242 4.120 0.029 0.000 0.300 6 V C 0.270 176.318 176.094 -0.077 0.000 1.044 6 V CA 0.213 62.480 62.300 -0.054 0.000 1.095 6 V CB 0.465 32.272 31.823 -0.027 0.000 0.952 6 V HN 0.556 nan 8.190 nan 0.000 0.485 7 I N 5.227 125.733 120.570 -0.107 0.000 2.493 7 I HA 0.472 4.659 4.170 0.029 0.000 0.298 7 I C 0.031 176.111 176.117 -0.063 0.000 0.998 7 I CA -0.772 60.433 61.300 -0.159 0.000 1.137 7 I CB 1.764 39.527 38.000 -0.395 0.000 1.310 7 I HN 0.484 nan 8.210 nan 0.000 0.445 8 K N 4.811 125.195 120.400 -0.027 0.000 2.244 8 K HA 0.701 5.038 4.320 0.029 0.000 0.260 8 K C -1.009 175.642 176.600 0.085 0.000 0.951 8 K CA -0.446 55.867 56.287 0.043 0.000 0.826 8 K CB 1.798 34.324 32.500 0.044 0.000 1.108 8 K HN 0.849 nan 8.250 nan 0.000 0.433 9 C N -0.472 118.912 119.300 0.140 0.000 3.272 9 C HA 0.487 4.964 4.460 0.029 0.000 0.363 9 C C -1.490 173.615 174.990 0.192 0.000 1.514 9 C CA -1.372 57.763 59.018 0.195 0.000 1.185 9 C CB 0.840 28.772 27.740 0.319 0.000 1.716 9 C HN 0.703 nan 8.230 nan 0.000 0.440 10 K N 1.044 121.575 120.400 0.218 0.000 2.172 10 K HA 0.745 5.082 4.320 0.029 0.000 0.276 10 K C -0.255 176.530 176.600 0.308 0.000 1.013 10 K CA 0.168 56.607 56.287 0.253 0.000 0.913 10 K CB 1.790 34.464 32.500 0.289 0.000 1.055 10 K HN 1.062 nan 8.250 nan 0.000 0.461 11 A N 1.178 124.173 122.820 0.292 0.000 2.556 11 A HA 0.705 5.042 4.320 0.029 0.000 0.294 11 A C -1.426 176.328 177.584 0.283 0.000 1.091 11 A CA -0.840 51.374 52.037 0.295 0.000 0.704 11 A CB 1.738 20.767 19.000 0.048 0.000 1.300 11 A HN 0.682 nan 8.150 nan 0.000 0.406 12 A N 1.163 124.171 122.820 0.314 0.000 2.294 12 A HA 0.582 4.919 4.320 0.029 0.000 0.316 12 A C -0.386 177.276 177.584 0.130 0.000 1.359 12 A CA -0.296 51.799 52.037 0.096 0.000 0.956 12 A CB -0.337 18.548 19.000 -0.192 0.000 1.155 12 A HN 1.135 nan 8.150 nan 0.000 0.544 13 V N 3.444 123.418 119.914 0.100 0.000 2.439 13 V HA 0.336 4.473 4.120 0.029 0.000 0.282 13 V C -0.132 175.942 176.094 -0.033 0.000 1.039 13 V CA -0.515 61.741 62.300 -0.074 0.000 0.913 13 V CB 1.337 32.976 31.823 -0.307 0.000 0.983 13 V HN 0.766 nan 8.190 nan 0.000 0.460 14 L N 4.388 125.538 121.223 -0.121 0.000 2.277 14 L HA 0.444 4.801 4.340 0.029 0.000 0.284 14 L C -0.032 176.711 176.870 -0.211 0.000 1.028 14 L CA 0.259 55.011 54.840 -0.146 0.000 0.835 14 L CB 0.850 42.805 42.059 -0.173 0.000 1.215 14 L HN 0.728 nan 8.230 nan 0.000 0.425 15 W N 2.246 123.515 121.300 -0.052 0.000 2.576 15 W HA 0.209 4.886 4.660 0.029 0.000 0.275 15 W C 0.552 177.049 176.519 -0.036 0.000 1.241 15 W CA -0.037 57.294 57.345 -0.024 0.000 1.328 15 W CB 0.337 29.784 29.460 -0.022 0.000 1.092 15 W HN 0.404 nan 8.180 nan 0.000 0.586 16 E N -0.399 119.877 120.200 0.126 0.000 2.416 16 E HA 0.151 4.518 4.350 0.029 0.000 0.273 16 E C -1.129 175.446 176.600 -0.042 0.000 0.935 16 E CA -0.957 55.470 56.400 0.045 0.000 0.784 16 E CB 2.102 31.828 29.700 0.044 0.000 1.301 16 E HN -0.190 nan 8.360 nan 0.000 0.454 17 E N 1.450 121.626 120.200 -0.040 0.000 2.338 17 E HA 0.034 4.401 4.350 0.029 0.000 0.272 17 E C -0.686 175.867 176.600 -0.078 0.000 1.029 17 E CA 0.125 56.485 56.400 -0.067 0.000 0.872 17 E CB 0.302 29.981 29.700 -0.034 0.000 1.015 17 E HN 0.498 nan 8.360 nan 0.000 0.417 18 K N 1.404 121.737 120.400 -0.112 0.000 3.339 18 K HA -0.130 4.207 4.320 0.029 0.000 0.299 18 K C -0.670 175.856 176.600 -0.123 0.000 1.270 18 K CA 0.653 56.877 56.287 -0.104 0.000 0.875 18 K CB -0.675 31.790 32.500 -0.058 0.000 1.298 18 K HN 0.410 nan 8.250 nan 0.000 0.485 19 K N 0.180 120.478 120.400 -0.170 0.000 2.267 19 K HA 0.489 4.826 4.320 0.029 0.000 0.246 19 K C -2.515 173.923 176.600 -0.270 0.000 0.954 19 K CA -2.277 53.914 56.287 -0.159 0.000 0.824 19 K CB 1.180 33.624 32.500 -0.094 0.000 1.167 19 K HN -0.229 nan 8.250 nan 0.000 0.431 20 P HA 0.174 nan 4.420 nan 0.000 0.272 20 P C -0.503 176.637 177.300 -0.266 0.000 1.240 20 P CA -0.226 62.726 63.100 -0.247 0.000 0.791 20 P CB 0.268 31.901 31.700 -0.112 0.000 0.978 21 F N 0.005 119.840 119.950 -0.191 0.000 2.495 21 F HA 0.186 4.730 4.527 0.028 0.000 0.365 21 F C 1.383 177.124 175.800 -0.099 0.000 1.090 21 F CA 0.481 58.375 58.000 -0.176 0.000 1.235 21 F CB 0.320 39.138 39.000 -0.304 0.000 1.119 21 F HN 0.066 nan 8.300 nan 0.000 0.562 22 S N 4.836 120.652 115.700 0.193 0.000 2.422 22 S HA 0.438 4.926 4.470 0.029 0.000 0.298 22 S C -0.279 174.400 174.600 0.133 0.000 1.118 22 S CA -0.861 57.439 58.200 0.166 0.000 1.083 22 S CB -0.165 63.213 63.200 0.296 0.000 0.971 22 S HN 0.341 nan 8.310 nan 0.000 0.478 23 I N 5.842 126.437 120.570 0.042 0.000 2.406 23 I HA 0.236 4.423 4.170 0.029 0.000 0.293 23 I C 0.817 176.989 176.117 0.092 0.000 1.101 23 I CA 0.427 61.736 61.300 0.016 0.000 1.334 23 I CB -0.424 37.534 38.000 -0.070 0.000 1.421 23 I HN 0.679 nan 8.210 nan 0.000 0.513 24 E N 5.119 125.404 120.200 0.143 0.000 2.370 24 E HA 0.413 4.781 4.350 0.029 0.000 0.259 24 E C -0.674 176.017 176.600 0.153 0.000 0.947 24 E CA -0.861 55.635 56.400 0.161 0.000 0.809 24 E CB 2.279 32.117 29.700 0.229 0.000 1.300 24 E HN 0.436 nan 8.360 nan 0.000 0.419 25 E N 1.466 121.751 120.200 0.142 0.000 2.151 25 E HA 0.389 4.756 4.350 0.029 0.000 0.275 25 E C -1.014 175.667 176.600 0.135 0.000 0.936 25 E CA -0.605 55.874 56.400 0.132 0.000 0.777 25 E CB 1.453 31.218 29.700 0.108 0.000 1.108 25 E HN 0.342 nan 8.360 nan 0.000 0.401 26 V N 0.851 120.846 119.914 0.136 0.000 3.001 26 V HA 0.589 4.726 4.120 0.029 0.000 0.314 26 V C -0.835 175.347 176.094 0.146 0.000 1.099 26 V CA -0.996 61.387 62.300 0.138 0.000 0.989 26 V CB 1.843 33.736 31.823 0.116 0.000 1.040 26 V HN 0.671 nan 8.190 nan 0.000 0.434 27 E N 1.442 121.729 120.200 0.145 0.000 2.113 27 E HA 0.581 4.949 4.350 0.029 0.000 0.273 27 E C -1.236 175.446 176.600 0.137 0.000 0.924 27 E CA -0.681 55.785 56.400 0.110 0.000 0.764 27 E CB 2.141 31.886 29.700 0.076 0.000 1.104 27 E HN 0.579 nan 8.360 nan 0.000 0.406 28 V N 3.147 123.126 119.914 0.107 0.000 2.318 28 V HA 0.330 4.468 4.120 0.029 0.000 0.271 28 V C 0.537 176.609 176.094 -0.036 0.000 1.030 28 V CA -0.644 61.692 62.300 0.060 0.000 0.844 28 V CB 0.731 32.633 31.823 0.132 0.000 1.015 28 V HN 0.815 nan 8.190 nan 0.000 0.460 29 A N 9.048 131.829 122.820 -0.065 0.000 2.429 29 A HA 0.496 4.833 4.320 0.029 0.000 0.242 29 A C -1.908 175.632 177.584 -0.073 0.000 1.088 29 A CA -0.699 51.301 52.037 -0.061 0.000 0.784 29 A CB -0.200 18.765 19.000 -0.058 0.000 1.038 29 A HN 0.647 nan 8.150 nan 0.000 0.501 30 P HA 0.252 nan 4.420 nan 0.000 0.276 30 P C -2.763 174.506 177.300 -0.052 0.000 1.244 30 P CA -1.525 61.541 63.100 -0.057 0.000 0.801 30 P CB -0.024 31.646 31.700 -0.050 0.000 1.006 31 P HA 0.109 nan 4.420 nan 0.000 0.267 31 P C 0.037 177.310 177.300 -0.045 0.000 1.209 31 P CA 0.423 63.498 63.100 -0.041 0.000 0.763 31 P CB 0.727 32.409 31.700 -0.030 0.000 0.816 32 K N 1.942 122.316 120.400 -0.043 0.000 2.440 32 K HA 0.460 4.797 4.320 0.029 0.000 0.252 32 K C 0.616 177.182 176.600 -0.057 0.000 1.044 32 K CA -0.716 55.545 56.287 -0.044 0.000 0.962 32 K CB 0.261 32.741 32.500 -0.033 0.000 1.269 32 K HN 0.470 nan 8.250 nan 0.000 0.505 33 A N 1.442 124.221 122.820 -0.069 0.000 2.567 33 A HA -0.034 4.303 4.320 0.029 0.000 0.240 33 A C -0.088 177.442 177.584 -0.090 0.000 1.053 33 A CA 0.365 52.311 52.037 -0.152 0.000 0.755 33 A CB -0.497 18.430 19.000 -0.123 0.000 0.978 33 A HN 0.894 nan 8.150 nan 0.000 0.507 34 H N -0.238 118.816 119.070 -0.026 0.000 2.992 34 H HA -0.126 4.448 4.556 0.029 0.000 0.266 34 H C 0.049 175.358 175.328 -0.032 0.000 1.200 34 H CA 1.598 57.629 56.048 -0.028 0.000 1.135 34 H CB -1.550 28.194 29.762 -0.030 0.000 1.282 34 H HN 0.909 nan 8.280 nan 0.000 0.351 35 E N -0.130 120.084 120.200 0.024 0.000 2.281 35 E HA 0.719 5.086 4.350 0.029 0.000 0.262 35 E C -0.203 176.396 176.600 -0.003 0.000 0.933 35 E CA -1.050 55.353 56.400 0.006 0.000 0.809 35 E CB 2.903 32.593 29.700 -0.016 0.000 1.242 35 E HN -0.037 nan 8.360 nan 0.000 0.418 36 V N 1.266 121.181 119.914 0.001 0.000 2.760 36 V HA 0.394 4.531 4.120 0.029 0.000 0.309 36 V C -0.703 175.400 176.094 0.015 0.000 1.077 36 V CA -0.822 61.482 62.300 0.006 0.000 0.910 36 V CB 2.017 33.847 31.823 0.012 0.000 1.008 36 V HN 0.539 nan 8.190 nan 0.000 0.424 37 R N 3.702 124.215 120.500 0.023 0.000 2.294 37 R HA 0.766 5.124 4.340 0.029 0.000 0.319 37 R C -1.276 175.070 176.300 0.077 0.000 0.984 37 R CA -0.396 55.735 56.100 0.051 0.000 0.861 37 R CB 1.057 31.381 30.300 0.040 0.000 1.104 37 R HN 0.724 nan 8.270 nan 0.000 0.451 38 I N 3.407 124.029 120.570 0.086 0.000 2.474 38 I HA 0.304 4.492 4.170 0.029 0.000 0.294 38 I C -0.267 175.828 176.117 -0.036 0.000 1.005 38 I CA -0.896 60.423 61.300 0.032 0.000 1.113 38 I CB 2.071 40.067 38.000 -0.007 0.000 1.289 38 I HN 0.439 nan 8.210 nan 0.000 0.436 39 K N 6.681 126.995 120.400 -0.143 0.000 2.253 39 K HA 0.379 4.717 4.320 0.029 0.000 0.277 39 K C -0.514 175.816 176.600 -0.450 0.000 1.053 39 K CA -0.717 55.284 56.287 -0.476 0.000 0.892 39 K CB 0.731 33.024 32.500 -0.344 0.000 1.102 39 K HN 0.476 nan 8.250 nan 0.000 0.469 40 M N 3.719 122.917 119.600 -0.669 0.000 2.245 40 M HA 0.013 4.511 4.480 0.029 0.000 0.344 40 M C 0.767 176.701 176.300 -0.610 0.000 1.170 40 M CA 0.217 55.082 55.300 -0.724 0.000 1.135 40 M CB 1.264 33.094 32.600 -1.283 0.000 1.574 40 M HN 0.488 nan 8.290 nan 0.000 0.452 41 V N 1.144 120.884 119.914 -0.290 0.000 3.090 41 V HA 0.435 4.573 4.120 0.029 0.000 0.237 41 V C 0.287 176.458 176.094 0.129 0.000 1.209 41 V CA 0.668 62.925 62.300 -0.072 0.000 1.209 41 V CB 0.821 32.617 31.823 -0.046 0.000 0.971 41 V HN 0.908 nan 8.190 nan 0.000 0.477 42 A N -0.878 122.025 122.820 0.137 0.000 2.574 42 A HA 0.734 5.071 4.320 0.029 0.000 0.297 42 A C -0.776 176.943 177.584 0.225 0.000 1.062 42 A CA -0.127 52.040 52.037 0.218 0.000 0.686 42 A CB 2.069 21.137 19.000 0.114 0.000 1.285 42 A HN 0.014 nan 8.150 nan 0.000 0.403 43 T N 0.760 115.479 114.554 0.274 0.000 3.109 43 T HA 0.601 4.968 4.350 0.029 0.000 0.311 43 T C 0.184 175.001 174.700 0.196 0.000 1.011 43 T CA 0.376 62.632 62.100 0.260 0.000 1.026 43 T CB 0.803 69.936 68.868 0.443 0.000 1.047 43 T HN 1.652 nan 8.240 nan 0.000 0.448 44 G N 3.492 112.357 108.800 0.108 0.000 2.476 44 G HA2 0.594 4.572 3.960 0.029 0.000 0.269 44 G HA3 0.594 4.572 3.960 0.029 0.000 0.269 44 G C -0.277 174.655 174.900 0.052 0.000 1.195 44 G CA -0.614 44.517 45.100 0.052 0.000 0.843 44 G HN 0.836 nan 8.290 nan 0.000 0.545 45 I N 0.969 121.522 120.570 -0.029 0.000 2.307 45 I HA 0.202 4.389 4.170 0.029 0.000 0.289 45 I C 0.210 176.223 176.117 -0.173 0.000 1.021 45 I CA -0.436 60.788 61.300 -0.127 0.000 1.224 45 I CB 1.077 38.810 38.000 -0.445 0.000 1.376 45 I HN 0.342 nan 8.210 nan 0.000 0.470 46 C N 6.331 125.555 119.300 -0.125 0.000 2.366 46 C HA 0.375 4.853 4.460 0.029 0.000 0.345 46 C C 1.959 176.907 174.990 -0.070 0.000 1.209 46 C CA -0.640 58.330 59.018 -0.081 0.000 2.050 46 C CB 1.307 29.014 27.740 -0.055 0.000 2.359 46 C HN 0.959 nan 8.230 nan 0.000 0.527 47 R N 2.365 122.805 120.500 -0.101 0.000 2.170 47 R HA -0.082 4.275 4.340 0.029 0.000 0.242 47 R C 2.028 178.093 176.300 -0.390 0.000 1.145 47 R CA 2.443 58.418 56.100 -0.208 0.000 0.984 47 R CB -0.538 29.649 30.300 -0.188 0.000 0.869 47 R HN 0.838 nan 8.270 nan 0.000 0.455 48 S N 0.601 116.195 115.700 -0.177 0.000 2.419 48 S HA -0.095 4.392 4.470 0.029 0.000 0.233 48 S C 1.118 175.782 174.600 0.106 0.000 1.016 48 S CA 1.262 59.429 58.200 -0.056 0.000 0.974 48 S CB -0.219 63.008 63.200 0.045 0.000 0.786 48 S HN 0.436 nan 8.310 nan 0.000 0.492 49 D N 1.188 121.707 120.400 0.199 0.000 2.178 49 D HA -0.099 4.558 4.640 0.029 0.000 0.202 49 D C 1.561 178.085 176.300 0.374 0.000 0.974 49 D CA 1.012 55.179 54.000 0.279 0.000 0.841 49 D CB -0.278 40.796 40.800 0.457 0.000 0.953 49 D HN 0.363 nan 8.370 nan 0.000 0.478 50 D N -0.316 120.292 120.400 0.347 0.000 2.234 50 D HA -0.131 4.527 4.640 0.029 0.000 0.205 50 D C 1.750 178.151 176.300 0.167 0.000 0.962 50 D CA 0.813 55.015 54.000 0.337 0.000 0.855 50 D CB 0.073 41.031 40.800 0.264 0.000 0.951 50 D HN 0.117 nan 8.370 nan 0.000 0.500 51 H N -0.558 118.596 119.070 0.140 0.000 2.457 51 H HA 0.009 4.585 4.556 0.034 0.000 0.294 51 H C 2.188 177.543 175.328 0.045 0.000 1.064 51 H CA 0.708 56.805 56.048 0.082 0.000 1.330 51 H CB -0.275 29.535 29.762 0.081 0.000 1.395 51 H HN 0.114 nan 8.280 nan 0.000 0.541 52 V N 0.276 120.268 119.914 0.129 0.000 2.307 52 V HA -0.184 3.953 4.120 0.029 0.000 0.245 52 V C 2.672 178.748 176.094 -0.029 0.000 1.045 52 V CA 1.222 63.527 62.300 0.007 0.000 1.024 52 V CB -0.620 31.086 31.823 -0.194 0.000 0.651 52 V HN 0.187 nan 8.190 nan 0.000 0.449 53 V N 1.160 121.042 119.914 -0.053 0.000 2.255 53 V HA -0.230 3.907 4.120 0.029 0.000 0.247 53 V C 2.569 178.625 176.094 -0.063 0.000 1.051 53 V CA 2.342 64.557 62.300 -0.142 0.000 1.018 53 V CB -1.077 30.605 31.823 -0.234 0.000 0.641 53 V HN 0.744 nan 8.190 nan 0.000 0.445 54 S N 0.177 115.886 115.700 0.014 0.000 2.603 54 S HA 0.151 4.638 4.470 0.029 0.000 0.229 54 S C 1.689 176.304 174.600 0.025 0.000 0.972 54 S CA 0.836 59.055 58.200 0.032 0.000 0.935 54 S CB -0.053 63.199 63.200 0.086 0.000 0.769 54 S HN 1.339 nan 8.310 nan 0.000 0.536 55 G N 0.164 108.977 108.800 0.021 0.000 2.162 55 G HA2 -0.310 3.668 3.960 0.029 0.000 0.260 55 G HA3 -0.310 3.668 3.960 0.029 0.000 0.260 55 G C 0.711 175.623 174.900 0.019 0.000 0.976 55 G CA 0.649 45.758 45.100 0.015 0.000 0.655 55 G HN 0.516 nan 8.290 nan 0.000 0.533 56 T N -0.648 113.926 114.554 0.033 0.000 2.770 56 T HA 0.127 4.494 4.350 0.029 0.000 0.263 56 T C 0.919 175.609 174.700 -0.018 0.000 1.039 56 T CA 1.455 63.541 62.100 -0.022 0.000 1.142 56 T CB 0.044 68.857 68.868 -0.092 0.000 0.868 56 T HN 0.492 nan 8.240 nan 0.000 0.435 57 L N 2.801 124.061 121.223 0.062 0.000 2.295 57 L HA 0.485 4.843 4.340 0.029 0.000 0.281 57 L C -0.816 176.114 176.870 0.100 0.000 1.018 57 L CA -0.669 54.227 54.840 0.093 0.000 0.841 57 L CB 0.807 42.980 42.059 0.191 0.000 1.218 57 L HN -0.136 nan 8.230 nan 0.000 0.424 58 V N 4.408 124.363 119.914 0.067 0.000 2.508 58 V HA 0.489 4.626 4.120 0.029 0.000 0.281 58 V C 0.529 176.671 176.094 0.081 0.000 1.041 58 V CA 0.006 62.339 62.300 0.056 0.000 1.016 58 V CB 0.955 32.795 31.823 0.028 0.000 0.984 58 V HN 0.875 nan 8.190 nan 0.000 0.478 59 T N 5.943 120.543 114.554 0.076 0.000 2.956 59 T HA 0.467 4.834 4.350 0.029 0.000 0.312 59 T C -2.905 171.786 174.700 -0.014 0.000 1.151 59 T CA -1.279 60.873 62.100 0.087 0.000 1.024 59 T CB 2.058 71.094 68.868 0.280 0.000 1.140 59 T HN 0.437 nan 8.240 nan 0.000 0.473 60 P HA 0.232 nan 4.420 nan 0.000 0.261 60 P C -1.163 175.993 177.300 -0.240 0.000 1.183 60 P CA -0.289 62.598 63.100 -0.355 0.000 0.761 60 P CB 0.257 31.417 31.700 -0.900 0.000 0.785 61 L N 6.344 127.538 121.223 -0.049 0.000 2.330 61 L HA 0.572 4.929 4.340 0.029 0.000 0.271 61 L C -1.926 175.053 176.870 0.182 0.000 1.013 61 L CA -2.166 52.713 54.840 0.065 0.000 0.816 61 L CB 0.788 42.860 42.059 0.022 0.000 1.287 61 L HN 0.321 nan 8.230 nan 0.000 0.435 62 P HA 0.292 nan 4.420 nan 0.000 0.274 62 P C -1.103 176.187 177.300 -0.016 0.000 1.237 62 P CA -0.154 62.883 63.100 -0.105 0.000 0.793 62 P CB 1.974 33.386 31.700 -0.480 0.000 0.977 63 V N 1.915 121.764 119.914 -0.108 0.000 3.188 63 V HA 0.466 4.603 4.120 0.029 0.000 0.305 63 V C -1.214 174.823 176.094 -0.096 0.000 1.232 63 V CA -1.065 61.225 62.300 -0.016 0.000 1.043 63 V CB 2.320 34.184 31.823 0.068 0.000 1.068 63 V HN 0.368 nan 8.190 nan 0.000 0.439 64 I N 4.547 125.068 120.570 -0.082 0.000 2.371 64 I HA 0.608 4.795 4.170 0.029 0.000 0.282 64 I C 0.771 176.894 176.117 0.010 0.000 1.031 64 I CA -0.194 61.050 61.300 -0.093 0.000 1.180 64 I CB 1.268 39.050 38.000 -0.363 0.000 1.336 64 I HN 0.858 nan 8.210 nan 0.000 0.467 65 A N 4.711 127.532 122.820 0.002 0.000 2.251 65 A HA 0.777 5.114 4.320 0.029 0.000 0.277 65 A C 0.684 178.019 177.584 -0.415 0.000 1.313 65 A CA 0.415 52.308 52.037 -0.239 0.000 0.813 65 A CB -0.200 18.628 19.000 -0.285 0.000 1.210 65 A HN 1.033 nan 8.150 nan 0.000 0.509 66 G N -1.938 106.448 108.800 -0.691 0.000 3.225 66 G HA2 0.283 4.260 3.960 0.029 0.000 0.686 66 G HA3 0.283 4.260 3.960 0.029 0.000 0.686 66 G C -0.293 174.527 174.900 -0.133 0.000 1.105 66 G CA 0.422 44.893 45.100 -1.049 0.000 0.831 66 G HN 2.244 nan 8.290 nan 0.000 0.578 67 H N 0.006 118.995 119.070 -0.135 0.000 3.943 67 H HA 0.242 4.816 4.556 0.030 0.000 0.265 67 H C 0.235 175.608 175.328 0.076 0.000 1.133 67 H CA 0.459 56.514 56.048 0.013 0.000 1.188 67 H CB 0.689 30.409 29.762 -0.070 0.000 1.486 67 H HN 0.568 nan 8.280 nan 0.000 0.795 68 E N 1.770 121.740 120.200 -0.383 0.000 2.042 68 E HA 0.602 4.969 4.350 0.029 0.000 0.260 68 E C -0.854 175.751 176.600 0.009 0.000 0.975 68 E CA -0.347 55.983 56.400 -0.117 0.000 0.799 68 E CB 0.447 30.020 29.700 -0.212 0.000 1.131 68 E HN 0.517 nan 8.360 nan 0.000 0.423 69 A N 2.717 125.582 122.820 0.075 0.000 2.533 69 A HA 0.947 5.284 4.320 0.029 0.000 0.293 69 A C -1.535 176.086 177.584 0.061 0.000 1.228 69 A CA -0.237 51.843 52.037 0.072 0.000 0.689 69 A CB 1.646 20.686 19.000 0.067 0.000 1.303 69 A HN 0.552 nan 8.150 nan 0.000 0.444 70 A N -1.308 121.533 122.820 0.035 0.000 2.547 70 A HA 0.886 5.224 4.320 0.029 0.000 0.297 70 A C -0.165 177.403 177.584 -0.026 0.000 1.056 70 A CA 0.245 52.291 52.037 0.014 0.000 0.688 70 A CB 1.178 20.191 19.000 0.021 0.000 1.282 70 A HN 2.514 nan 8.150 nan 0.000 0.400 71 G N -0.172 108.604 108.800 -0.040 0.000 2.753 71 G HA2 0.641 4.619 3.960 0.029 0.000 0.303 71 G HA3 0.641 4.619 3.960 0.029 0.000 0.303 71 G C -1.649 173.216 174.900 -0.058 0.000 1.242 71 G CA -0.466 44.583 45.100 -0.085 0.000 0.810 71 G HN 0.842 nan 8.290 nan 0.000 0.515 72 I N 0.518 121.044 120.570 -0.073 0.000 2.533 72 I HA 0.323 4.510 4.170 0.029 0.000 0.290 72 I C -0.254 175.850 176.117 -0.022 0.000 1.056 72 I CA -0.995 60.282 61.300 -0.039 0.000 1.057 72 I CB 2.462 40.440 38.000 -0.037 0.000 1.240 72 I HN 0.171 nan 8.210 nan 0.000 0.423 73 V N 5.813 125.726 119.914 -0.002 0.000 2.485 73 V HA -0.022 4.115 4.120 0.029 0.000 0.287 73 V C 1.215 177.326 176.094 0.029 0.000 1.022 73 V CA 0.406 62.714 62.300 0.013 0.000 1.067 73 V CB 0.788 32.617 31.823 0.011 0.000 0.967 73 V HN 0.862 nan 8.190 nan 0.000 0.479 74 E N 3.507 123.740 120.200 0.055 0.000 2.099 74 E HA 0.025 4.392 4.350 0.029 0.000 0.191 74 E C 0.689 177.312 176.600 0.038 0.000 0.962 74 E CA 1.073 57.519 56.400 0.076 0.000 0.826 74 E CB 0.826 30.627 29.700 0.168 0.000 0.788 74 E HN 0.820 nan 8.360 nan 0.000 0.461 75 S N 0.050 115.766 115.700 0.026 0.000 2.570 75 S HA 0.601 5.088 4.470 0.029 0.000 0.270 75 S C -0.369 174.231 174.600 -0.001 0.000 1.149 75 S CA -0.956 57.246 58.200 0.004 0.000 0.837 75 S CB 1.346 64.540 63.200 -0.009 0.000 1.124 75 S HN 0.276 nan 8.310 nan 0.000 0.465 76 I N -0.888 119.675 120.570 -0.012 0.000 2.689 76 I HA 0.910 5.097 4.170 0.029 0.000 0.299 76 I C 0.320 176.416 176.117 -0.035 0.000 1.059 76 I CA -1.069 60.220 61.300 -0.018 0.000 1.055 76 I CB 1.613 39.604 38.000 -0.015 0.000 1.243 76 I HN 0.855 nan 8.210 nan 0.000 0.425 77 G N 2.793 111.564 108.800 -0.047 0.000 2.588 77 G HA2 0.221 4.198 3.960 0.029 0.000 0.281 77 G HA3 0.221 4.198 3.960 0.029 0.000 0.281 77 G C -0.600 174.233 174.900 -0.111 0.000 1.236 77 G CA -0.571 44.486 45.100 -0.073 0.000 0.969 77 G HN 0.905 nan 8.290 nan 0.000 0.504 78 E N -0.677 119.441 120.200 -0.137 0.000 2.415 78 E HA 0.339 4.706 4.350 0.029 0.000 0.263 78 E C 1.302 177.708 176.600 -0.324 0.000 0.995 78 E CA 0.886 57.184 56.400 -0.170 0.000 0.915 78 E CB 0.028 29.646 29.700 -0.138 0.000 0.951 78 E HN 1.017 nan 8.360 nan 0.000 0.449 79 G N 2.819 111.467 108.800 -0.254 0.000 2.217 79 G HA2 -0.271 3.707 3.960 0.029 0.000 0.246 79 G HA3 -0.271 3.707 3.960 0.029 0.000 0.246 79 G C 0.190 175.015 174.900 -0.125 0.000 0.990 79 G CA 0.049 44.968 45.100 -0.302 0.000 0.627 79 G HN 0.554 nan 8.290 nan 0.000 0.522 80 V N 2.266 122.121 119.914 -0.099 0.000 2.529 80 V HA 0.442 4.579 4.120 0.029 0.000 0.292 80 V C 1.607 177.711 176.094 0.017 0.000 1.028 80 V CA 1.541 63.847 62.300 0.010 0.000 1.074 80 V CB 1.171 32.990 31.823 -0.005 0.000 0.958 80 V HN 0.825 nan 8.190 nan 0.000 0.481 81 T N -1.341 113.237 114.554 0.040 0.000 3.004 81 T HA -0.013 4.355 4.350 0.029 0.000 0.266 81 T C 1.242 175.954 174.700 0.020 0.000 0.986 81 T CA 0.461 62.577 62.100 0.026 0.000 0.902 81 T CB 0.192 69.079 68.868 0.031 0.000 1.118 81 T HN 0.691 nan 8.240 nan 0.000 0.522 82 T N 0.780 115.347 114.554 0.022 0.000 3.037 82 T HA 0.443 4.810 4.350 0.029 0.000 0.251 82 T C 0.620 175.327 174.700 0.011 0.000 1.079 82 T CA 0.406 62.515 62.100 0.015 0.000 1.067 82 T CB -0.217 68.659 68.868 0.014 0.000 0.948 82 T HN 0.590 nan 8.240 nan 0.000 0.496 83 V N -2.096 117.825 119.914 0.011 0.000 3.159 83 V HA 0.875 5.012 4.120 0.029 0.000 0.308 83 V C -1.307 174.790 176.094 0.006 0.000 1.190 83 V CA -1.709 60.596 62.300 0.008 0.000 1.037 83 V CB 2.149 33.977 31.823 0.008 0.000 1.060 83 V HN 0.145 nan 8.190 nan 0.000 0.437 84 R N 0.955 121.458 120.500 0.004 0.000 2.774 84 R HA 0.681 5.039 4.340 0.029 0.000 0.272 84 R C -3.055 173.247 176.300 0.004 0.000 1.000 84 R CA -1.986 54.115 56.100 0.002 0.000 0.906 84 R CB 2.678 32.979 30.300 0.001 0.000 1.227 84 R HN 0.545 nan 8.270 nan 0.000 0.468 85 P HA 0.009 nan 4.420 nan 0.000 0.264 85 P C 0.257 177.562 177.300 0.008 0.000 1.183 85 P CA 1.349 64.454 63.100 0.008 0.000 0.763 85 P CB 0.581 32.285 31.700 0.007 0.000 0.807 86 G N 1.625 110.431 108.800 0.009 0.000 2.175 86 G HA2 -0.187 3.790 3.960 0.029 0.000 0.244 86 G HA3 -0.187 3.790 3.960 0.029 0.000 0.244 86 G C -0.050 174.853 174.900 0.004 0.000 0.982 86 G CA -0.335 44.769 45.100 0.007 0.000 0.641 86 G HN 0.497 nan 8.290 nan 0.000 0.527 87 D N 1.196 121.598 120.400 0.004 0.000 2.304 87 D HA 0.410 5.067 4.640 0.029 0.000 0.250 87 D C 0.663 176.965 176.300 0.002 0.000 1.107 87 D CA 0.090 54.092 54.000 0.004 0.000 0.885 87 D CB 0.801 41.605 40.800 0.005 0.000 1.192 87 D HN 0.298 nan 8.370 nan 0.000 0.436 88 K N 1.089 121.491 120.400 0.003 0.000 2.322 88 K HA 0.369 4.706 4.320 0.029 0.000 0.283 88 K C -0.053 176.551 176.600 0.006 0.000 1.042 88 K CA -0.517 55.771 56.287 0.002 0.000 0.958 88 K CB 1.071 33.575 32.500 0.007 0.000 0.984 88 K HN 0.253 nan 8.250 nan 0.000 0.473 89 V N 0.148 120.064 119.914 0.004 0.000 3.160 89 V HA 0.633 4.771 4.120 0.029 0.000 0.310 89 V C -0.728 175.374 176.094 0.014 0.000 1.181 89 V CA -1.133 61.172 62.300 0.009 0.000 1.047 89 V CB 1.849 33.675 31.823 0.006 0.000 1.068 89 V HN 0.621 nan 8.190 nan 0.000 0.441 90 I N 2.995 123.579 120.570 0.023 0.000 2.447 90 I HA 0.481 4.668 4.170 0.029 0.000 0.287 90 I C -2.574 173.561 176.117 0.030 0.000 1.023 90 I CA -2.032 59.290 61.300 0.038 0.000 1.083 90 I CB 2.958 40.995 38.000 0.061 0.000 1.245 90 I HN 0.559 nan 8.210 nan 0.000 0.434 91 P HA 0.196 nan 4.420 nan 0.000 0.271 91 P C -1.129 176.183 177.300 0.020 0.000 1.218 91 P CA -0.179 62.944 63.100 0.038 0.000 0.780 91 P CB 0.956 32.699 31.700 0.072 0.000 0.901 92 L N 3.631 124.822 121.223 -0.053 0.000 2.276 92 L HA 0.328 4.685 4.340 0.029 0.000 0.286 92 L C 1.758 178.518 176.870 -0.184 0.000 1.024 92 L CA -0.738 53.968 54.840 -0.222 0.000 0.826 92 L CB 0.827 42.717 42.059 -0.281 0.000 1.211 92 L HN 0.570 nan 8.230 nan 0.000 0.422 93 W N 1.603 122.803 121.300 -0.168 0.000 2.595 93 W HA 0.042 4.718 4.660 0.027 0.000 0.257 93 W C -0.346 176.075 176.519 -0.163 0.000 1.267 93 W CA -0.099 57.157 57.345 -0.148 0.000 1.300 93 W CB -0.614 28.770 29.460 -0.126 0.000 1.120 93 W HN 0.342 nan 8.180 nan 0.000 0.618 94 T N 4.470 118.592 114.554 -0.719 0.000 2.842 94 T HA 0.272 4.639 4.350 0.029 0.000 0.308 94 T C -2.139 172.319 174.700 -0.402 0.000 1.041 94 T CA -1.083 60.691 62.100 -0.544 0.000 0.964 94 T CB 2.398 70.814 68.868 -0.752 0.000 0.972 94 T HN -0.209 nan 8.240 nan 0.000 0.460 95 P HA 0.180 nan 4.420 nan 0.000 0.277 95 P C -0.730 176.480 177.300 -0.150 0.000 1.276 95 P CA -0.495 62.496 63.100 -0.183 0.000 0.788 95 P CB 0.952 32.567 31.700 -0.142 0.000 1.114 96 Q N -0.099 119.635 119.800 -0.109 0.000 3.429 96 Q HA 0.212 4.570 4.340 0.029 0.000 0.237 96 Q C 0.873 176.834 176.000 -0.065 0.000 0.932 96 Q CA -0.422 55.337 55.803 -0.074 0.000 0.731 96 Q CB -0.389 28.322 28.738 -0.046 0.000 1.383 96 Q HN 0.580 nan 8.270 nan 0.000 0.446 97 C N 0.169 119.423 119.300 -0.076 0.000 2.409 97 C HA 0.161 4.638 4.460 0.029 0.000 0.284 97 C C 1.816 176.771 174.990 -0.057 0.000 1.354 97 C CA 0.952 59.925 59.018 -0.074 0.000 1.787 97 C CB -1.307 26.383 27.740 -0.083 0.000 1.900 97 C HN 1.038 nan 8.230 nan 0.000 0.520 98 G N 0.567 109.342 108.800 -0.042 0.000 2.220 98 G HA2 -0.338 3.639 3.960 0.029 0.000 0.269 98 G HA3 -0.338 3.639 3.960 0.029 0.000 0.269 98 G C 0.954 175.838 174.900 -0.027 0.000 0.977 98 G CA 1.009 46.092 45.100 -0.028 0.000 0.634 98 G HN 0.666 nan 8.290 nan 0.000 0.539 99 K N -0.465 119.913 120.400 -0.038 0.000 2.391 99 K HA 0.245 4.582 4.320 0.029 0.000 0.197 99 K C 1.779 178.361 176.600 -0.030 0.000 1.087 99 K CA 0.489 56.756 56.287 -0.034 0.000 1.012 99 K CB 0.502 32.975 32.500 -0.044 0.000 0.925 99 K HN 0.686 nan 8.250 nan 0.000 0.547 100 C N 1.314 120.592 119.300 -0.037 0.000 2.553 100 C HA 0.267 4.744 4.460 0.029 0.000 0.345 100 C C 2.051 177.033 174.990 -0.013 0.000 1.369 100 C CA -0.841 58.156 59.018 -0.035 0.000 2.447 100 C CB 0.819 28.524 27.740 -0.057 0.000 2.358 100 C HN 0.535 nan 8.230 nan 0.000 0.676 101 R N 0.953 121.448 120.500 -0.008 0.000 2.127 101 R HA -0.073 4.284 4.340 0.029 0.000 0.238 101 R C 1.433 177.761 176.300 0.046 0.000 1.134 101 R CA 2.001 58.113 56.100 0.020 0.000 0.975 101 R CB -1.084 29.226 30.300 0.015 0.000 0.865 101 R HN 0.639 nan 8.270 nan 0.000 0.447 102 V N 1.343 121.264 119.914 0.012 0.000 2.270 102 V HA -0.268 3.869 4.120 0.029 0.000 0.245 102 V C 2.730 178.861 176.094 0.061 0.000 1.043 102 V CA 1.760 64.074 62.300 0.024 0.000 1.014 102 V CB -0.659 31.152 31.823 -0.019 0.000 0.645 102 V HN 0.515 nan 8.190 nan 0.000 0.447 103 C N 0.077 119.391 119.300 0.024 0.000 2.422 103 C HA -0.114 4.363 4.460 0.029 0.000 0.279 103 C C 2.666 177.682 174.990 0.044 0.000 1.305 103 C CA 0.661 59.695 59.018 0.027 0.000 1.757 103 C CB -1.093 26.644 27.740 -0.005 0.000 1.962 103 C HN 0.522 nan 8.230 nan 0.000 0.499 104 K N -0.325 120.102 120.400 0.046 0.000 2.296 104 K HA -0.039 4.299 4.320 0.029 0.000 0.200 104 K C 0.888 177.520 176.600 0.054 0.000 1.048 104 K CA 0.313 56.623 56.287 0.038 0.000 0.966 104 K CB -0.274 32.241 32.500 0.025 0.000 0.754 104 K HN 0.640 nan 8.250 nan 0.000 0.466 105 H N 2.966 122.039 119.070 0.005 0.000 2.803 105 H HA 0.030 4.605 4.556 0.031 0.000 0.330 105 H C -1.729 173.608 175.328 0.016 0.000 1.057 105 H CA -1.435 54.619 56.048 0.010 0.000 1.458 105 H CB 1.513 31.282 29.762 0.012 0.000 1.470 105 H HN -0.105 nan 8.280 nan 0.000 0.560 106 P HA -0.094 nan 4.420 nan 0.000 0.225 106 P C 0.290 177.636 177.300 0.077 0.000 1.148 106 P CA 1.215 64.270 63.100 -0.075 0.000 0.779 106 P CB 0.508 32.118 31.700 -0.150 0.000 0.780 107 E N -0.896 119.491 120.200 0.313 0.000 2.441 107 E HA 0.177 4.545 4.350 0.029 0.000 0.212 107 E C 1.300 178.021 176.600 0.202 0.000 0.840 107 E CA -0.194 56.364 56.400 0.263 0.000 1.143 107 E CB 0.004 29.845 29.700 0.236 0.000 1.153 107 E HN 0.115 nan 8.360 nan 0.000 0.539 108 G N 1.739 110.673 108.800 0.224 0.000 2.554 108 G HA2 -0.004 3.973 3.960 0.029 0.000 0.238 108 G HA3 -0.004 3.973 3.960 0.029 0.000 0.238 108 G C 0.440 175.398 174.900 0.096 0.000 1.259 108 G CA 0.047 45.175 45.100 0.048 0.000 0.843 108 G HN 0.252 nan 8.290 nan 0.000 0.582 109 N N 0.088 118.848 118.700 0.101 0.000 2.075 109 N HA -0.006 4.751 4.740 0.029 0.000 0.226 109 N C 0.079 175.677 175.510 0.146 0.000 1.343 109 N CA -0.412 52.709 53.050 0.118 0.000 0.881 109 N CB 0.275 38.843 38.487 0.136 0.000 1.100 109 N HN 0.303 nan 8.380 nan 0.000 0.495 110 F N 3.700 123.632 119.950 -0.029 0.000 2.679 110 F HA 0.303 4.849 4.527 0.031 0.000 0.351 110 F C 0.585 176.356 175.800 -0.049 0.000 1.279 110 F CA -1.595 56.378 58.000 -0.044 0.000 1.227 110 F CB -0.895 38.086 39.000 -0.033 0.000 1.623 110 F HN 0.123 nan 8.300 nan 0.000 0.666 111 C N 5.728 124.914 119.300 -0.189 0.000 2.563 111 C HA -0.023 4.455 4.460 0.029 0.000 0.411 111 C C 2.078 176.837 174.990 -0.385 0.000 1.386 111 C CA -0.346 58.534 59.018 -0.229 0.000 1.703 111 C CB -0.792 26.849 27.740 -0.166 0.000 2.596 111 C HN 0.884 nan 8.230 nan 0.000 0.605 112 L N 4.168 125.226 121.223 -0.274 0.000 2.349 112 L HA -0.076 4.282 4.340 0.029 0.000 0.220 112 L C 2.105 178.831 176.870 -0.240 0.000 1.130 112 L CA 1.152 55.831 54.840 -0.268 0.000 0.791 112 L CB -0.525 41.439 42.059 -0.160 0.000 0.918 112 L HN 0.686 nan 8.230 nan 0.000 0.444 113 K N 0.946 121.220 120.400 -0.209 0.000 2.476 113 K HA 0.052 4.389 4.320 0.029 0.000 0.196 113 K C 0.178 176.670 176.600 -0.180 0.000 1.025 113 K CA -0.080 56.108 56.287 -0.165 0.000 1.138 113 K CB -0.915 31.507 32.500 -0.131 0.000 0.860 113 K HN 0.528 nan 8.250 nan 0.000 0.515 114 N N 0.011 118.551 118.700 -0.267 0.000 2.444 114 N HA -0.037 4.720 4.740 0.029 0.000 0.255 114 N C 0.054 175.482 175.510 -0.137 0.000 1.255 114 N CA -0.144 52.768 53.050 -0.229 0.000 0.933 114 N CB 0.675 38.921 38.487 -0.401 0.000 1.143 114 N HN -0.230 nan 8.380 nan 0.000 0.453 115 D N -0.349 120.014 120.400 -0.063 0.000 2.462 115 D HA 0.114 4.771 4.640 0.029 0.000 0.221 115 D C 0.521 176.821 176.300 -0.001 0.000 1.173 115 D CA -0.284 53.694 54.000 -0.036 0.000 0.831 115 D CB 0.031 40.808 40.800 -0.038 0.000 1.001 115 D HN 0.536 nan 8.370 nan 0.000 0.499 116 L N -0.544 120.721 121.223 0.071 0.000 2.168 116 L HA 0.193 4.551 4.340 0.029 0.000 0.203 116 L C 1.936 178.901 176.870 0.157 0.000 1.078 116 L CA 1.249 56.169 54.840 0.133 0.000 0.780 116 L CB -0.480 41.746 42.059 0.279 0.000 0.939 116 L HN -0.118 nan 8.230 nan 0.000 0.451 117 S N -0.423 115.405 115.700 0.212 0.000 2.353 117 S HA -0.091 4.396 4.470 0.029 0.000 0.222 117 S C 1.195 175.842 174.600 0.078 0.000 1.035 117 S CA 1.697 59.998 58.200 0.169 0.000 1.025 117 S CB -0.229 63.068 63.200 0.161 0.000 0.902 117 S HN 0.377 nan 8.310 nan 0.000 0.440 118 M N 1.303 120.929 119.600 0.043 0.000 2.067 118 M HA 0.297 4.794 4.480 0.029 0.000 0.214 118 M C -2.963 173.347 176.300 0.016 0.000 0.891 118 M CA -2.031 53.283 55.300 0.024 0.000 0.697 118 M CB 1.723 34.330 32.600 0.011 0.000 1.616 118 M HN -0.139 nan 8.290 nan 0.000 0.354 119 P HA 0.003 nan 4.420 nan 0.000 0.255 119 P C 0.008 177.312 177.300 0.007 0.000 1.173 119 P CA 0.484 63.595 63.100 0.018 0.000 0.780 119 P CB 0.423 32.145 31.700 0.037 0.000 0.758 120 R N 2.868 123.377 120.500 0.016 0.000 2.175 120 R HA 0.127 4.484 4.340 0.029 0.000 0.202 120 R C 1.278 177.618 176.300 0.066 0.000 1.018 120 R CA 0.658 56.776 56.100 0.030 0.000 1.029 120 R CB -0.102 30.219 30.300 0.036 0.000 0.959 120 R HN 0.708 nan 8.270 nan 0.000 0.480 121 G N 2.271 111.127 108.800 0.094 0.000 2.272 121 G HA2 -0.282 3.695 3.960 0.029 0.000 0.280 121 G HA3 -0.282 3.695 3.960 0.029 0.000 0.280 121 G C 0.139 175.255 174.900 0.359 0.000 1.067 121 G CA 0.814 46.040 45.100 0.210 0.000 0.902 121 G HN 0.495 nan 8.290 nan 0.000 0.500 122 T N -4.092 110.575 114.554 0.189 0.000 2.618 122 T HA 0.820 5.187 4.350 0.029 0.000 0.286 122 T C 0.385 174.982 174.700 -0.172 0.000 1.027 122 T CA -1.048 61.108 62.100 0.092 0.000 1.063 122 T CB 1.541 70.459 68.868 0.084 0.000 1.440 122 T HN 0.119 nan 8.240 nan 0.000 0.505 123 M N 1.132 120.572 119.600 -0.267 0.000 2.369 123 M HA 0.381 4.878 4.480 0.029 0.000 0.291 123 M C 1.601 177.820 176.300 -0.134 0.000 1.178 123 M CA -0.647 54.480 55.300 -0.288 0.000 0.996 123 M CB 0.863 33.300 32.600 -0.272 0.000 1.472 123 M HN 0.702 nan 8.290 nan 0.000 0.496 124 Q N 1.061 120.795 119.800 -0.110 0.000 2.248 124 Q HA -0.190 4.167 4.340 0.029 0.000 0.208 124 Q C 0.974 176.941 176.000 -0.055 0.000 0.984 124 Q CA 1.783 57.541 55.803 -0.075 0.000 0.875 124 Q CB -0.424 28.272 28.738 -0.069 0.000 0.910 124 Q HN 0.708 nan 8.270 nan 0.000 0.433 125 D N -1.596 118.772 120.400 -0.054 0.000 2.349 125 D HA 0.041 4.698 4.640 0.029 0.000 0.224 125 D C 1.047 177.332 176.300 -0.025 0.000 1.029 125 D CA 0.858 54.838 54.000 -0.034 0.000 0.879 125 D CB -0.139 40.645 40.800 -0.027 0.000 0.906 125 D HN 0.257 nan 8.370 nan 0.000 0.528 126 G N -0.145 108.639 108.800 -0.027 0.000 2.141 126 G HA2 -0.221 3.756 3.960 0.029 0.000 0.242 126 G HA3 -0.221 3.756 3.960 0.029 0.000 0.242 126 G C 0.350 175.257 174.900 0.011 0.000 0.982 126 G CA 0.530 45.629 45.100 -0.002 0.000 0.662 126 G HN 0.831 nan 8.290 nan 0.000 0.527 127 T N -2.355 112.194 114.554 -0.008 0.000 2.930 127 T HA 0.778 5.146 4.350 0.029 0.000 0.290 127 T C -0.098 174.615 174.700 0.021 0.000 1.052 127 T CA 0.206 62.312 62.100 0.009 0.000 1.017 127 T CB 2.227 71.094 68.868 -0.000 0.000 1.137 127 T HN 1.058 nan 8.240 nan 0.000 0.511 128 S N -0.563 115.184 115.700 0.078 0.000 2.608 128 S HA 0.464 4.952 4.470 0.029 0.000 0.291 128 S C 0.629 175.300 174.600 0.119 0.000 1.146 128 S CA -0.929 57.397 58.200 0.209 0.000 1.043 128 S CB 0.803 64.114 63.200 0.184 0.000 1.037 128 S HN 0.649 nan 8.310 nan 0.000 0.520 129 R N 1.714 122.286 120.500 0.120 0.000 2.362 129 R HA 0.237 4.595 4.340 0.029 0.000 0.227 129 R C -0.945 175.155 176.300 -0.334 0.000 0.905 129 R CA 0.205 56.190 56.100 -0.192 0.000 1.067 129 R CB -0.299 29.809 30.300 -0.320 0.000 1.078 129 R HN 0.509 nan 8.270 nan 0.000 0.516 130 F N 0.276 120.220 119.950 -0.010 0.000 2.469 130 F HA 0.410 4.954 4.527 0.028 0.000 0.332 130 F C 0.404 176.182 175.800 -0.036 0.000 1.103 130 F CA -0.581 57.384 58.000 -0.059 0.000 0.979 130 F CB 1.934 40.841 39.000 -0.156 0.000 1.137 130 F HN -0.345 nan 8.300 nan 0.000 0.463 131 T N 1.892 116.568 114.554 0.204 0.000 2.921 131 T HA 0.466 4.834 4.350 0.029 0.000 0.297 131 T C -1.577 173.201 174.700 0.131 0.000 1.013 131 T CA -0.630 61.546 62.100 0.126 0.000 0.990 131 T CB 1.501 70.426 68.868 0.095 0.000 1.023 131 T HN 0.773 nan 8.240 nan 0.000 0.447 132 C N 4.425 123.808 119.300 0.139 0.000 2.551 132 C HA 0.607 5.084 4.460 0.029 0.000 0.332 132 C C 0.720 175.864 174.990 0.258 0.000 1.139 132 C CA -0.461 58.675 59.018 0.197 0.000 1.328 132 C CB -0.272 27.598 27.740 0.215 0.000 1.903 132 C HN 1.094 nan 8.230 nan 0.000 0.459 133 R N 3.885 124.502 120.500 0.193 0.000 3.758 133 R HA -0.196 4.161 4.340 0.029 0.000 0.299 133 R C 1.190 177.563 176.300 0.121 0.000 1.182 133 R CA 1.184 57.370 56.100 0.143 0.000 0.809 133 R CB -2.023 28.361 30.300 0.139 0.000 1.249 133 R HN 2.049 nan 8.270 nan 0.000 0.497 134 G N -0.250 108.618 108.800 0.112 0.000 2.205 134 G HA2 -0.370 3.608 3.960 0.029 0.000 0.261 134 G HA3 -0.370 3.608 3.960 0.029 0.000 0.261 134 G C 0.019 174.976 174.900 0.095 0.000 0.980 134 G CA 0.860 46.012 45.100 0.087 0.000 0.632 134 G HN 0.377 nan 8.290 nan 0.000 0.533 135 K N 1.209 121.691 120.400 0.138 0.000 2.185 135 K HA 0.504 4.841 4.320 0.029 0.000 0.269 135 K C -2.807 173.845 176.600 0.087 0.000 0.987 135 K CA -2.063 54.305 56.287 0.135 0.000 0.865 135 K CB 1.860 34.502 32.500 0.237 0.000 1.090 135 K HN -0.004 nan 8.250 nan 0.000 0.450 136 P HA 0.084 nan 4.420 nan 0.000 0.271 136 P C -0.675 176.568 177.300 -0.095 0.000 1.220 136 P CA -0.034 63.059 63.100 -0.012 0.000 0.768 136 P CB 0.487 32.167 31.700 -0.033 0.000 0.848 137 I N 3.157 123.682 120.570 -0.075 0.000 2.493 137 I HA 0.294 4.482 4.170 0.029 0.000 0.298 137 I C 0.846 176.916 176.117 -0.078 0.000 0.998 137 I CA -0.796 60.414 61.300 -0.150 0.000 1.137 137 I CB 0.767 38.652 38.000 -0.192 0.000 1.310 137 I HN 0.441 nan 8.210 nan 0.000 0.445 138 H N 4.128 123.224 119.070 0.044 0.000 2.679 138 H HA 0.243 4.817 4.556 0.030 0.000 0.369 138 H C 0.125 175.568 175.328 0.191 0.000 1.178 138 H CA 0.226 56.366 56.048 0.153 0.000 1.419 138 H CB 0.663 30.501 29.762 0.127 0.000 1.458 138 H HN 0.414 nan 8.280 nan 0.000 0.605 139 H N 0.737 120.036 119.070 0.381 0.000 2.499 139 H HA 0.148 4.721 4.556 0.028 0.000 0.352 139 H C -0.857 174.682 175.328 0.351 0.000 1.237 139 H CA -0.312 55.957 56.048 0.367 0.000 1.343 139 H CB 1.325 31.261 29.762 0.290 0.000 1.578 139 H HN 0.372 nan 8.280 nan 0.000 0.577 140 F N 1.874 121.982 119.950 0.263 0.000 2.499 140 F HA 0.195 4.738 4.527 0.027 0.000 0.333 140 F C 0.170 176.062 175.800 0.154 0.000 1.138 140 F CA -0.799 57.294 58.000 0.154 0.000 0.945 140 F CB 0.121 39.174 39.000 0.089 0.000 1.181 140 F HN 0.564 nan 8.300 nan 0.000 0.435 141 L N 5.940 126.944 121.223 -0.364 0.000 3.976 141 L HA -0.295 4.062 4.340 0.029 0.000 0.418 141 L C 1.193 178.046 176.870 -0.029 0.000 1.177 141 L CA 0.923 55.593 54.840 -0.283 0.000 0.968 141 L CB -1.843 39.926 42.059 -0.483 0.000 1.933 141 L HN 1.179 nan 8.230 nan 0.000 0.976 142 G N -0.894 107.936 108.800 0.050 0.000 2.203 142 G HA2 -0.393 3.584 3.960 0.029 0.000 0.263 142 G HA3 -0.393 3.584 3.960 0.029 0.000 0.263 142 G C 0.698 175.681 174.900 0.138 0.000 1.012 142 G CA 1.469 46.609 45.100 0.068 0.000 0.749 142 G HN 0.670 nan 8.290 nan 0.000 0.512 143 T N -4.567 110.109 114.554 0.203 0.000 3.182 143 T HA 0.443 4.810 4.350 0.029 0.000 0.244 143 T C 1.235 176.098 174.700 0.272 0.000 0.981 143 T CA 1.067 63.297 62.100 0.217 0.000 1.182 143 T CB 0.112 69.111 68.868 0.218 0.000 1.043 143 T HN 1.307 nan 8.240 nan 0.000 0.424 144 S N 2.156 118.029 115.700 0.288 0.000 3.436 144 S HA -0.140 4.348 4.470 0.029 0.000 0.393 144 S C 0.946 175.626 174.600 0.134 0.000 0.914 144 S CA 0.713 59.046 58.200 0.222 0.000 1.317 144 S CB -1.808 61.561 63.200 0.281 0.000 0.920 144 S HN 1.055 nan 8.310 nan 0.000 0.564 145 T N -2.476 112.106 114.554 0.046 0.000 3.129 145 T HA 0.200 4.567 4.350 0.029 0.000 0.251 145 T C 0.460 175.309 174.700 0.250 0.000 1.117 145 T CA 0.052 62.192 62.100 0.066 0.000 1.034 145 T CB -0.211 68.683 68.868 0.043 0.000 0.968 145 T HN 0.348 nan 8.240 nan 0.000 0.526 146 F N 2.829 122.873 119.950 0.156 0.000 2.833 146 F HA 0.643 5.188 4.527 0.029 0.000 0.327 146 F C 0.784 176.704 175.800 0.200 0.000 1.184 146 F CA -1.515 56.646 58.000 0.268 0.000 1.328 146 F CB -1.114 37.966 39.000 0.133 0.000 1.440 146 F HN 0.179 nan 8.300 nan 0.000 0.569 147 S N -0.614 115.204 115.700 0.196 0.000 2.533 147 S HA 0.289 4.777 4.470 0.029 0.000 0.271 147 S C 0.636 175.088 174.600 -0.246 0.000 1.143 147 S CA -0.498 57.720 58.200 0.030 0.000 0.891 147 S CB 1.450 64.653 63.200 0.004 0.000 1.105 147 S HN 0.373 nan 8.310 nan 0.000 0.468 148 Q N 1.106 120.784 119.800 -0.203 0.000 2.226 148 Q HA 0.014 4.371 4.340 0.029 0.000 0.204 148 Q C -0.678 174.912 176.000 -0.683 0.000 0.975 148 Q CA 1.371 56.860 55.803 -0.523 0.000 0.866 148 Q CB 0.086 28.734 28.738 -0.150 0.000 0.915 148 Q HN 0.654 nan 8.270 nan 0.000 0.440 149 Y N -1.518 118.714 120.300 -0.115 0.000 2.477 149 Y HA 0.444 5.011 4.550 0.029 0.000 0.347 149 Y C -0.223 175.734 175.900 0.095 0.000 0.981 149 Y CA -0.676 57.403 58.100 -0.036 0.000 1.033 149 Y CB 2.590 41.059 38.460 0.014 0.000 1.245 149 Y HN -0.332 nan 8.280 nan 0.000 0.455 150 T N 1.796 116.487 114.554 0.228 0.000 2.868 150 T HA 0.718 5.085 4.350 0.029 0.000 0.306 150 T C -2.007 172.782 174.700 0.148 0.000 1.224 150 T CA -0.549 61.724 62.100 0.287 0.000 1.012 150 T CB 1.098 70.131 68.868 0.275 0.000 1.221 150 T HN 0.329 nan 8.240 nan 0.000 0.499 151 V N 4.068 124.030 119.914 0.081 0.000 2.448 151 V HA 0.770 4.908 4.120 0.029 0.000 0.295 151 V C -0.019 176.113 176.094 0.063 0.000 1.025 151 V CA -0.679 61.639 62.300 0.031 0.000 0.859 151 V CB 1.252 33.043 31.823 -0.053 0.000 0.988 151 V HN 0.838 nan 8.190 nan 0.000 0.431 152 V N 0.500 120.437 119.914 0.039 0.000 2.914 152 V HA 0.682 4.819 4.120 0.029 0.000 0.314 152 V C -0.423 175.669 176.094 -0.004 0.000 1.084 152 V CA -0.837 61.477 62.300 0.024 0.000 0.963 152 V CB 2.148 33.997 31.823 0.043 0.000 1.025 152 V HN 0.738 nan 8.190 nan 0.000 0.432 153 D N 1.701 122.088 120.400 -0.023 0.000 2.357 153 D HA 0.097 4.754 4.640 0.029 0.000 0.242 153 D C 0.828 177.125 176.300 -0.006 0.000 1.153 153 D CA 0.145 54.135 54.000 -0.015 0.000 0.918 153 D CB 1.839 42.618 40.800 -0.035 0.000 1.181 153 D HN 0.912 nan 8.370 nan 0.000 0.435 154 E N 0.586 120.795 120.200 0.015 0.000 2.160 154 E HA -0.182 4.185 4.350 0.029 0.000 0.195 154 E C 2.047 178.638 176.600 -0.014 0.000 0.991 154 E CA 0.835 57.244 56.400 0.015 0.000 0.810 154 E CB -0.053 29.681 29.700 0.056 0.000 0.742 154 E HN 0.572 nan 8.360 nan 0.000 0.466 155 I N -1.995 118.553 120.570 -0.036 0.000 2.756 155 I HA -0.051 4.136 4.170 0.029 0.000 0.262 155 I C 1.137 177.214 176.117 -0.067 0.000 1.225 155 I CA 0.825 62.092 61.300 -0.056 0.000 1.472 155 I CB 0.224 38.179 38.000 -0.074 0.000 1.094 155 I HN -0.135 nan 8.210 nan 0.000 0.454 156 S N 0.882 116.548 115.700 -0.056 0.000 2.537 156 S HA 0.480 4.967 4.470 0.029 0.000 0.246 156 S C -0.110 174.464 174.600 -0.044 0.000 1.036 156 S CA -0.308 57.853 58.200 -0.064 0.000 1.041 156 S CB 0.306 63.477 63.200 -0.048 0.000 0.799 156 S HN 0.310 nan 8.310 nan 0.000 0.456 157 V N 0.783 120.675 119.914 -0.037 0.000 3.048 157 V HA 0.848 4.986 4.120 0.029 0.000 0.303 157 V C -1.713 174.371 176.094 -0.017 0.000 1.214 157 V CA -0.607 61.681 62.300 -0.019 0.000 0.984 157 V CB 2.058 33.880 31.823 -0.002 0.000 1.054 157 V HN 0.300 nan 8.190 nan 0.000 0.430 158 A N 4.784 127.599 122.820 -0.007 0.000 2.401 158 A HA 0.810 5.148 4.320 0.029 0.000 0.310 158 A C -0.905 176.685 177.584 0.011 0.000 1.075 158 A CA -0.777 51.261 52.037 0.002 0.000 0.746 158 A CB 1.761 20.766 19.000 0.007 0.000 1.277 158 A HN 0.861 nan 8.150 nan 0.000 0.425 159 K N 2.052 122.459 120.400 0.012 0.000 2.172 159 K HA 0.637 4.974 4.320 0.029 0.000 0.276 159 K C -0.546 176.065 176.600 0.018 0.000 1.013 159 K CA -0.351 55.944 56.287 0.013 0.000 0.913 159 K CB 0.451 32.958 32.500 0.011 0.000 1.055 159 K HN 0.713 nan 8.250 nan 0.000 0.461 160 I N -0.894 119.688 120.570 0.020 0.000 3.067 160 I HA 0.404 4.591 4.170 0.029 0.000 0.312 160 I C -0.308 175.821 176.117 0.021 0.000 1.073 160 I CA -1.235 60.080 61.300 0.026 0.000 1.016 160 I CB 1.412 39.433 38.000 0.035 0.000 1.227 160 I HN 0.507 nan 8.210 nan 0.000 0.456 161 D N 1.950 122.364 120.400 0.023 0.000 2.629 161 D HA -0.021 4.636 4.640 0.029 0.000 0.228 161 D C 1.079 177.388 176.300 0.014 0.000 1.127 161 D CA 0.907 54.916 54.000 0.016 0.000 0.855 161 D CB 1.573 42.383 40.800 0.015 0.000 1.180 161 D HN 0.746 nan 8.370 nan 0.000 0.484 162 A N 3.764 126.589 122.820 0.007 0.000 2.015 162 A HA 0.024 4.361 4.320 0.029 0.000 0.219 162 A C 1.802 179.389 177.584 0.005 0.000 1.163 162 A CA 1.606 53.647 52.037 0.006 0.000 0.646 162 A CB -0.151 18.850 19.000 0.002 0.000 0.806 162 A HN 0.595 nan 8.150 nan 0.000 0.448 163 A N -0.234 122.588 122.820 0.003 0.000 2.379 163 A HA 0.445 4.782 4.320 0.029 0.000 0.236 163 A C 0.738 178.330 177.584 0.013 0.000 1.272 163 A CA -0.015 52.022 52.037 -0.000 0.000 0.886 163 A CB -0.345 18.646 19.000 -0.015 0.000 0.962 163 A HN 0.243 nan 8.150 nan 0.000 0.504 164 S N 3.058 118.776 115.700 0.030 0.000 2.510 164 S HA 0.292 4.779 4.470 0.029 0.000 0.279 164 S C -2.445 172.195 174.600 0.067 0.000 1.284 164 S CA -0.573 57.666 58.200 0.064 0.000 1.059 164 S CB 0.415 63.653 63.200 0.064 0.000 0.901 164 S HN 0.382 nan 8.310 nan 0.000 0.491 165 P HA 0.145 nan 4.420 nan 0.000 0.260 165 P C 0.665 178.000 177.300 0.058 0.000 1.651 165 P CA -0.189 62.962 63.100 0.084 0.000 1.139 165 P CB 0.072 31.849 31.700 0.129 0.000 1.756 166 L N 2.093 123.338 121.223 0.036 0.000 2.197 166 L HA -0.213 4.144 4.340 0.029 0.000 0.215 166 L C 2.360 179.241 176.870 0.018 0.000 1.095 166 L CA 1.618 56.471 54.840 0.022 0.000 0.764 166 L CB -0.744 41.325 42.059 0.016 0.000 0.897 166 L HN 0.361 nan 8.230 nan 0.000 0.436 167 E N 0.391 120.606 120.200 0.024 0.000 2.481 167 E HA -0.144 4.223 4.350 0.029 0.000 0.195 167 E C 1.450 178.050 176.600 -0.001 0.000 1.047 167 E CA 0.700 57.115 56.400 0.025 0.000 0.867 167 E CB 0.191 29.912 29.700 0.034 0.000 0.858 167 E HN 0.492 nan 8.360 nan 0.000 0.513 168 K N 0.474 120.855 120.400 -0.031 0.000 2.273 168 K HA 0.053 4.390 4.320 0.029 0.000 0.206 168 K C 2.210 178.670 176.600 -0.233 0.000 1.072 168 K CA 0.832 57.050 56.287 -0.115 0.000 0.953 168 K CB 0.274 32.717 32.500 -0.095 0.000 1.043 168 K HN 0.056 nan 8.250 nan 0.000 0.477 169 V N 0.935 120.714 119.914 -0.225 0.000 2.688 169 V HA -0.254 3.883 4.120 0.029 0.000 0.256 169 V C 2.330 178.371 176.094 -0.089 0.000 1.084 169 V CA 1.659 63.822 62.300 -0.229 0.000 1.103 169 V CB -1.748 30.017 31.823 -0.096 0.000 0.688 169 V HN 0.499 nan 8.190 nan 0.000 0.480 170 C N -0.464 118.815 119.300 -0.034 0.000 2.409 170 C HA -0.050 4.427 4.460 0.029 0.000 0.284 170 C C 2.417 177.438 174.990 0.052 0.000 1.354 170 C CA 0.675 59.709 59.018 0.025 0.000 1.787 170 C CB -2.086 25.680 27.740 0.042 0.000 1.900 170 C HN 0.587 nan 8.230 nan 0.000 0.520 171 L N 0.528 121.757 121.223 0.010 0.000 2.265 171 L HA -0.027 4.330 4.340 0.029 0.000 0.215 171 L C 2.691 179.660 176.870 0.164 0.000 1.117 171 L CA 1.276 56.153 54.840 0.062 0.000 0.782 171 L CB -0.413 41.647 42.059 0.001 0.000 0.914 171 L HN 0.349 nan 8.230 nan 0.000 0.441 172 I N -0.317 120.333 120.570 0.134 0.000 2.830 172 I HA -0.137 4.051 4.170 0.029 0.000 0.263 172 I C 2.294 178.641 176.117 0.382 0.000 1.230 172 I CA 0.902 62.349 61.300 0.244 0.000 1.480 172 I CB -0.532 37.555 38.000 0.145 0.000 1.095 172 I HN 0.240 nan 8.210 nan 0.000 0.455 173 G N -0.802 108.204 108.800 0.343 0.000 2.776 173 G HA2 -0.076 3.901 3.960 0.029 0.000 0.209 173 G HA3 -0.076 3.901 3.960 0.029 0.000 0.209 173 G C 0.799 176.141 174.900 0.738 0.000 1.145 173 G CA 0.731 46.093 45.100 0.435 0.000 0.791 173 G HN 0.493 nan 8.290 nan 0.000 0.530 174 C N -3.009 116.704 119.300 0.689 0.000 3.510 174 C HA 0.428 4.905 4.460 0.029 0.000 0.107 174 C C 2.811 178.069 174.990 0.447 0.000 2.780 174 C CA 1.441 60.916 59.018 0.762 0.000 0.836 174 C CB -0.488 27.568 27.740 0.526 0.000 1.833 174 C HN 0.431 nan 8.230 nan 0.000 0.596 175 G N 1.083 110.053 108.800 0.284 0.000 2.783 175 G HA2 -0.371 3.607 3.960 0.029 0.000 0.225 175 G HA3 -0.371 3.607 3.960 0.029 0.000 0.225 175 G C 1.291 176.288 174.900 0.162 0.000 1.191 175 G CA 2.076 47.289 45.100 0.188 0.000 0.774 175 G HN 0.747 nan 8.290 nan 0.000 0.632 176 F N 1.949 121.928 119.950 0.049 0.000 2.039 176 F HA -0.059 4.486 4.527 0.030 0.000 0.294 176 F C 3.053 178.840 175.800 -0.022 0.000 1.130 176 F CA 2.165 60.147 58.000 -0.030 0.000 1.189 176 F CB -0.580 38.345 39.000 -0.124 0.000 0.983 176 F HN 0.175 nan 8.300 nan 0.000 0.471 177 S N -0.186 115.473 115.700 -0.068 0.000 2.387 177 S HA -0.224 4.263 4.470 0.029 0.000 0.230 177 S C 1.918 176.392 174.600 -0.209 0.000 1.035 177 S CA 1.765 59.844 58.200 -0.202 0.000 1.014 177 S CB -0.860 62.162 63.200 -0.296 0.000 0.836 177 S HN 0.527 nan 8.310 nan 0.000 0.466 178 T N 1.592 116.070 114.554 -0.125 0.000 2.643 178 T HA -0.045 4.323 4.350 0.029 0.000 0.264 178 T C 2.135 176.765 174.700 -0.117 0.000 1.045 178 T CA 1.436 63.507 62.100 -0.047 0.000 1.155 178 T CB -0.937 68.027 68.868 0.160 0.000 0.863 178 T HN 0.553 nan 8.240 nan 0.000 0.420 179 G N -0.388 108.332 108.800 -0.133 0.000 2.418 179 G HA2 -0.219 3.758 3.960 0.029 0.000 0.217 179 G HA3 -0.219 3.758 3.960 0.029 0.000 0.217 179 G C 1.427 176.155 174.900 -0.287 0.000 1.158 179 G CA 0.558 45.546 45.100 -0.186 0.000 0.771 179 G HN 0.478 nan 8.290 nan 0.000 0.545 180 Y N 1.887 121.851 120.300 -0.559 0.000 2.181 180 Y HA -0.009 4.558 4.550 0.029 0.000 0.288 180 Y C 2.791 178.470 175.900 -0.368 0.000 1.146 180 Y CA 1.461 59.209 58.100 -0.586 0.000 1.164 180 Y CB -0.431 37.364 38.460 -1.109 0.000 0.982 180 Y HN 0.137 nan 8.280 nan 0.000 0.515 181 G N -1.643 106.981 108.800 -0.293 0.000 2.394 181 G HA2 -0.198 3.779 3.960 0.029 0.000 0.215 181 G HA3 -0.198 3.779 3.960 0.029 0.000 0.215 181 G C 1.878 176.512 174.900 -0.443 0.000 1.165 181 G CA 0.893 45.635 45.100 -0.597 0.000 0.784 181 G HN 0.396 nan 8.290 nan 0.000 0.535 182 S N 0.999 116.527 115.700 -0.287 0.000 2.387 182 S HA -0.104 4.384 4.470 0.029 0.000 0.230 182 S C 2.669 177.251 174.600 -0.031 0.000 1.035 182 S CA 1.411 59.546 58.200 -0.110 0.000 1.014 182 S CB -0.289 62.902 63.200 -0.016 0.000 0.836 182 S HN 0.608 nan 8.310 nan 0.000 0.466 183 A N 1.129 123.811 122.820 -0.229 0.000 1.835 183 A HA 0.042 4.379 4.320 0.029 0.000 0.213 183 A C 2.453 179.880 177.584 -0.262 0.000 1.210 183 A CA 1.407 53.307 52.037 -0.227 0.000 0.605 183 A CB -1.017 17.708 19.000 -0.458 0.000 0.860 183 A HN 0.528 nan 8.150 nan 0.000 0.447 184 V N -1.688 117.989 119.914 -0.394 0.000 2.591 184 V HA -0.035 4.102 4.120 0.029 0.000 0.249 184 V C 2.116 178.067 176.094 -0.239 0.000 1.053 184 V CA 2.601 64.702 62.300 -0.332 0.000 1.068 184 V CB -0.626 30.948 31.823 -0.415 0.000 0.689 184 V HN 0.449 nan 8.190 nan 0.000 0.462 185 K N 0.418 120.645 120.400 -0.288 0.000 2.102 185 K HA 0.183 4.520 4.320 0.029 0.000 0.206 185 K C 1.865 178.355 176.600 -0.184 0.000 1.031 185 K CA 1.752 57.880 56.287 -0.265 0.000 0.962 185 K CB -0.384 31.808 32.500 -0.513 0.000 0.811 185 K HN 0.287 nan 8.250 nan 0.000 0.453 186 V N 1.260 121.065 119.914 -0.182 0.000 2.231 186 V HA -0.127 4.011 4.120 0.029 0.000 0.240 186 V C 2.350 178.428 176.094 -0.027 0.000 1.039 186 V CA 2.099 64.345 62.300 -0.089 0.000 0.998 186 V CB -0.934 30.848 31.823 -0.070 0.000 0.639 186 V HN 0.483 nan 8.190 nan 0.000 0.451 187 A N -1.338 121.489 122.820 0.011 0.000 1.969 187 A HA -0.137 4.200 4.320 0.029 0.000 0.218 187 A C 1.210 178.777 177.584 -0.030 0.000 1.169 187 A CA 1.196 53.257 52.037 0.041 0.000 0.635 187 A CB -0.418 18.625 19.000 0.072 0.000 0.810 187 A HN 0.630 nan 8.150 nan 0.000 0.445 188 K N -0.904 119.416 120.400 -0.132 0.000 3.585 188 K HA -0.105 4.232 4.320 0.029 0.000 0.275 188 K C -0.616 175.763 176.600 -0.369 0.000 1.026 188 K CA 0.334 56.524 56.287 -0.162 0.000 0.800 188 K CB -2.074 30.404 32.500 -0.037 0.000 1.401 188 K HN 0.247 nan 8.250 nan 0.000 0.453 189 V N 1.826 121.382 119.914 -0.598 0.000 2.617 189 V HA -0.027 4.110 4.120 0.029 0.000 0.304 189 V C 1.322 177.185 176.094 -0.385 0.000 1.040 189 V CA 0.779 62.534 62.300 -0.909 0.000 1.149 189 V CB 0.960 32.453 31.823 -0.549 0.000 0.914 189 V HN 0.538 nan 8.190 nan 0.000 0.487 190 T N 2.605 117.041 114.554 -0.196 0.000 2.907 190 T HA 0.476 4.844 4.350 0.029 0.000 0.284 190 T C -0.287 174.434 174.700 0.035 0.000 1.004 190 T CA -0.749 61.362 62.100 0.018 0.000 1.063 190 T CB 1.346 70.307 68.868 0.156 0.000 0.992 190 T HN 0.661 nan 8.240 nan 0.000 0.483 191 Q N 0.735 120.549 119.800 0.024 0.000 2.349 191 Q HA 0.381 4.738 4.340 0.029 0.000 0.287 191 Q C 1.507 177.537 176.000 0.051 0.000 1.044 191 Q CA 1.644 57.464 55.803 0.028 0.000 0.918 191 Q CB -0.339 28.412 28.738 0.021 0.000 1.242 191 Q HN 1.319 nan 8.270 nan 0.000 0.405 192 G N 2.100 110.931 108.800 0.052 0.000 2.205 192 G HA2 -0.326 3.652 3.960 0.029 0.000 0.261 192 G HA3 -0.326 3.652 3.960 0.029 0.000 0.261 192 G C 0.144 175.096 174.900 0.086 0.000 0.980 192 G CA 0.414 45.549 45.100 0.058 0.000 0.632 192 G HN 1.030 nan 8.290 nan 0.000 0.533 193 S N -0.566 115.212 115.700 0.130 0.000 2.617 193 S HA 0.643 5.131 4.470 0.029 0.000 0.259 193 S C 0.071 174.776 174.600 0.175 0.000 1.301 193 S CA 0.604 58.925 58.200 0.201 0.000 0.984 193 S CB 1.724 65.167 63.200 0.404 0.000 0.954 193 S HN 0.589 nan 8.310 nan 0.000 0.572 194 T N 1.036 115.706 114.554 0.192 0.000 2.786 194 T HA 0.552 4.920 4.350 0.029 0.000 0.283 194 T C -0.571 174.256 174.700 0.212 0.000 0.992 194 T CA -0.466 61.723 62.100 0.149 0.000 0.954 194 T CB 0.080 69.002 68.868 0.090 0.000 0.934 194 T HN 0.778 nan 8.240 nan 0.000 0.440 195 C N 2.587 122.017 119.300 0.217 0.000 2.562 195 C HA 0.988 5.465 4.460 0.029 0.000 0.332 195 C C 0.340 175.461 174.990 0.220 0.000 1.201 195 C CA -0.853 58.342 59.018 0.296 0.000 1.803 195 C CB 0.938 28.895 27.740 0.362 0.000 2.328 195 C HN 1.001 nan 8.230 nan 0.000 0.500 196 A N 1.198 124.187 122.820 0.281 0.000 2.393 196 A HA 0.815 5.152 4.320 0.029 0.000 0.306 196 A C -1.306 176.508 177.584 0.384 0.000 1.050 196 A CA -0.305 51.866 52.037 0.224 0.000 0.724 196 A CB 1.039 20.173 19.000 0.223 0.000 1.248 196 A HN 0.748 nan 8.150 nan 0.000 0.424 197 V N 2.428 122.479 119.914 0.229 0.000 2.407 197 V HA 0.438 4.576 4.120 0.029 0.000 0.291 197 V C -1.290 174.911 176.094 0.179 0.000 1.018 197 V CA -0.305 62.170 62.300 0.290 0.000 0.842 197 V CB 0.966 32.855 31.823 0.111 0.000 0.996 197 V HN 0.700 nan 8.190 nan 0.000 0.426 198 F N 2.996 123.030 119.950 0.140 0.000 2.391 198 F HA 0.742 5.293 4.527 0.039 0.000 0.359 198 F C 0.904 176.771 175.800 0.112 0.000 1.122 198 F CA -0.290 57.777 58.000 0.112 0.000 1.120 198 F CB 1.384 40.447 39.000 0.105 0.000 1.142 198 F HN 0.776 nan 8.300 nan 0.000 0.483 199 G N 4.138 113.057 108.800 0.199 0.000 3.434 199 G HA2 -0.100 3.877 3.960 0.029 0.000 0.686 199 G HA3 -0.100 3.877 3.960 0.029 0.000 0.686 199 G C -0.872 174.102 174.900 0.123 0.000 1.099 199 G CA -1.106 44.093 45.100 0.165 0.000 0.931 199 G HN 0.663 nan 8.290 nan 0.000 0.520 200 L N 2.833 124.126 121.223 0.116 0.000 3.108 200 L HA 0.452 4.810 4.340 0.029 0.000 0.251 200 L C 1.561 178.483 176.870 0.087 0.000 1.315 200 L CA 0.052 54.953 54.840 0.103 0.000 1.048 200 L CB 0.132 42.275 42.059 0.140 0.000 1.432 200 L HN 0.738 nan 8.230 nan 0.000 0.543 201 G N -0.433 108.413 108.800 0.076 0.000 2.531 201 G HA2 0.325 4.302 3.960 0.029 0.000 0.253 201 G HA3 0.325 4.302 3.960 0.029 0.000 0.253 201 G C 1.039 175.974 174.900 0.057 0.000 1.439 201 G CA 0.284 45.420 45.100 0.060 0.000 1.056 201 G HN 0.261 nan 8.290 nan 0.000 0.555 202 G N -1.348 107.482 108.800 0.050 0.000 2.422 202 G HA2 -0.097 3.880 3.960 0.029 0.000 0.218 202 G HA3 -0.097 3.880 3.960 0.029 0.000 0.218 202 G C 1.610 176.549 174.900 0.065 0.000 1.146 202 G CA 1.414 46.550 45.100 0.059 0.000 0.769 202 G HN 0.392 nan 8.290 nan 0.000 0.547 203 V N 1.383 121.332 119.914 0.058 0.000 2.379 203 V HA 0.012 4.149 4.120 0.029 0.000 0.245 203 V C 3.122 179.225 176.094 0.015 0.000 1.044 203 V CA 1.794 64.121 62.300 0.046 0.000 1.036 203 V CB -0.956 30.906 31.823 0.064 0.000 0.664 203 V HN 0.413 nan 8.190 nan 0.000 0.453 204 G N 0.071 108.892 108.800 0.035 0.000 2.418 204 G HA2 -0.199 3.779 3.960 0.029 0.000 0.217 204 G HA3 -0.199 3.779 3.960 0.029 0.000 0.217 204 G C 1.574 176.472 174.900 -0.003 0.000 1.158 204 G CA 0.839 45.952 45.100 0.021 0.000 0.771 204 G HN 0.469 nan 8.290 nan 0.000 0.545 205 L N 0.885 122.125 121.223 0.029 0.000 2.201 205 L HA -0.040 4.317 4.340 0.029 0.000 0.212 205 L C 3.044 179.933 176.870 0.032 0.000 1.105 205 L CA 0.924 55.787 54.840 0.037 0.000 0.775 205 L CB -0.198 41.901 42.059 0.066 0.000 0.913 205 L HN 0.166 nan 8.230 nan 0.000 0.440 206 S N -0.638 115.074 115.700 0.020 0.000 2.406 206 S HA -0.096 4.392 4.470 0.029 0.000 0.228 206 S C 2.050 176.587 174.600 -0.106 0.000 1.020 206 S CA 0.747 58.945 58.200 -0.004 0.000 0.965 206 S CB -0.044 63.120 63.200 -0.059 0.000 0.798 206 S HN 0.155 nan 8.310 nan 0.000 0.488 207 V N 2.337 122.141 119.914 -0.184 0.000 2.343 207 V HA -0.147 3.990 4.120 0.029 0.000 0.247 207 V C 2.029 177.932 176.094 -0.319 0.000 1.051 207 V CA 1.422 63.494 62.300 -0.379 0.000 1.036 207 V CB -0.660 30.841 31.823 -0.537 0.000 0.654 207 V HN 0.475 nan 8.190 nan 0.000 0.451 208 I N -0.668 119.802 120.570 -0.167 0.000 2.286 208 I HA -0.299 3.888 4.170 0.029 0.000 0.248 208 I C 2.443 178.539 176.117 -0.034 0.000 1.115 208 I CA 1.722 62.968 61.300 -0.089 0.000 1.392 208 I CB -0.293 37.691 38.000 -0.027 0.000 1.065 208 I HN 0.305 nan 8.210 nan 0.000 0.418 209 M N 0.099 119.714 119.600 0.025 0.000 2.156 209 M HA -0.058 4.439 4.480 0.029 0.000 0.264 209 M C 2.427 178.802 176.300 0.125 0.000 1.067 209 M CA 1.828 57.215 55.300 0.145 0.000 1.131 209 M CB -0.817 31.946 32.600 0.272 0.000 1.368 209 M HN 0.322 nan 8.290 nan 0.000 0.416 210 G N -0.009 108.747 108.800 -0.074 0.000 2.421 210 G HA2 -0.204 3.773 3.960 0.029 0.000 0.216 210 G HA3 -0.204 3.773 3.960 0.029 0.000 0.216 210 G C 1.518 176.233 174.900 -0.308 0.000 1.171 210 G CA 1.090 45.899 45.100 -0.486 0.000 0.775 210 G HN 0.466 nan 8.290 nan 0.000 0.543 211 C N 0.177 119.336 119.300 -0.235 0.000 2.413 211 C HA 0.020 4.497 4.460 0.029 0.000 0.276 211 C C 2.730 177.675 174.990 -0.074 0.000 1.236 211 C CA 1.226 60.153 59.018 -0.153 0.000 1.735 211 C CB -0.699 26.979 27.740 -0.105 0.000 2.031 211 C HN 0.578 nan 8.230 nan 0.000 0.474 212 K N 1.133 121.515 120.400 -0.030 0.000 2.097 212 K HA -0.107 4.230 4.320 0.029 0.000 0.206 212 K C 2.071 178.689 176.600 0.031 0.000 1.049 212 K CA 1.523 57.819 56.287 0.016 0.000 0.933 212 K CB -0.264 32.264 32.500 0.046 0.000 0.717 212 K HN 0.418 nan 8.250 nan 0.000 0.442 213 A N 0.758 123.604 122.820 0.042 0.000 1.969 213 A HA 0.005 4.343 4.320 0.029 0.000 0.218 213 A C 2.176 179.763 177.584 0.005 0.000 1.169 213 A CA 1.494 53.577 52.037 0.076 0.000 0.635 213 A CB -0.511 18.596 19.000 0.177 0.000 0.810 213 A HN 0.445 nan 8.150 nan 0.000 0.445 214 A N -1.914 120.864 122.820 -0.069 0.000 2.167 214 A HA 0.388 4.725 4.320 0.029 0.000 0.214 214 A C 1.804 179.361 177.584 -0.045 0.000 1.151 214 A CA 1.367 53.351 52.037 -0.087 0.000 0.735 214 A CB -0.733 18.168 19.000 -0.165 0.000 0.802 214 A HN 1.825 nan 8.150 nan 0.000 0.467 215 G N -2.221 106.569 108.800 -0.017 0.000 2.163 215 G HA2 0.149 4.126 3.960 0.029 0.000 0.213 215 G HA3 0.149 4.126 3.960 0.029 0.000 0.213 215 G C 0.455 175.364 174.900 0.014 0.000 0.991 215 G CA 0.160 45.263 45.100 0.005 0.000 0.653 215 G HN 1.603 nan 8.290 nan 0.000 0.518 216 A N 0.113 122.938 122.820 0.008 0.000 2.587 216 A HA 0.611 4.948 4.320 0.029 0.000 0.235 216 A C 1.689 179.300 177.584 0.044 0.000 1.044 216 A CA 1.350 53.410 52.037 0.040 0.000 0.754 216 A CB 0.357 19.383 19.000 0.043 0.000 0.968 216 A HN 1.850 nan 8.150 nan 0.000 0.509 217 A N 2.391 125.246 122.820 0.057 0.000 2.030 217 A HA 0.300 4.638 4.320 0.029 0.000 0.215 217 A C 1.253 178.862 177.584 0.043 0.000 1.164 217 A CA 1.167 53.231 52.037 0.046 0.000 0.697 217 A CB 0.046 19.073 19.000 0.046 0.000 0.827 217 A HN 0.832 nan 8.150 nan 0.000 0.457 218 R N -0.507 120.025 120.500 0.054 0.000 2.574 218 R HA 0.658 5.015 4.340 0.029 0.000 0.288 218 R C -2.066 174.266 176.300 0.054 0.000 1.004 218 R CA -0.432 55.694 56.100 0.044 0.000 0.895 218 R CB 1.164 31.489 30.300 0.043 0.000 1.191 218 R HN 0.216 nan 8.270 nan 0.000 0.444 219 I N 6.499 127.089 120.570 0.033 0.000 2.503 219 I HA 0.335 4.522 4.170 0.029 0.000 0.282 219 I C -0.569 175.546 176.117 -0.003 0.000 1.059 219 I CA -0.634 60.686 61.300 0.034 0.000 1.081 219 I CB 1.901 39.914 38.000 0.022 0.000 1.210 219 I HN 0.485 nan 8.210 nan 0.000 0.450 220 I N 5.223 125.790 120.570 -0.006 0.000 2.304 220 I HA 0.415 4.603 4.170 0.029 0.000 0.291 220 I C 0.893 176.945 176.117 -0.108 0.000 1.018 220 I CA -0.275 60.983 61.300 -0.070 0.000 1.260 220 I CB 1.378 39.336 38.000 -0.071 0.000 1.390 220 I HN 0.604 nan 8.210 nan 0.000 0.475 221 G N 5.627 114.324 108.800 -0.170 0.000 2.377 221 G HA2 0.583 4.560 3.960 0.029 0.000 0.299 221 G HA3 0.583 4.560 3.960 0.029 0.000 0.299 221 G C -0.737 173.995 174.900 -0.280 0.000 1.150 221 G CA -0.288 44.701 45.100 -0.185 0.000 0.847 221 G HN 0.372 nan 8.290 nan 0.000 0.501 222 V N 2.616 122.381 119.914 -0.248 0.000 2.577 222 V HA 0.605 4.742 4.120 0.029 0.000 0.303 222 V C -0.973 175.104 176.094 -0.029 0.000 1.042 222 V CA -0.742 61.396 62.300 -0.270 0.000 0.872 222 V CB 1.909 33.292 31.823 -0.733 0.000 0.998 222 V HN 0.816 nan 8.190 nan 0.000 0.423 223 D N 2.340 122.852 120.400 0.186 0.000 2.706 223 D HA 0.328 4.985 4.640 0.029 0.000 0.225 223 D C 0.480 176.913 176.300 0.221 0.000 1.241 223 D CA -0.472 53.670 54.000 0.238 0.000 0.784 223 D CB 2.403 43.395 40.800 0.321 0.000 1.521 223 D HN 0.511 nan 8.370 nan 0.000 0.461 224 I N -0.366 120.277 120.570 0.121 0.000 3.428 224 I HA 0.189 4.377 4.170 0.029 0.000 0.286 224 I C 0.460 176.565 176.117 -0.020 0.000 1.287 224 I CA 0.140 61.483 61.300 0.072 0.000 1.396 224 I CB -0.117 37.924 38.000 0.068 0.000 1.062 224 I HN -0.034 nan 8.210 nan 0.000 0.471 225 N N 2.826 121.483 118.700 -0.072 0.000 2.558 225 N HA 0.134 4.892 4.740 0.029 0.000 0.242 225 N C 0.819 176.047 175.510 -0.470 0.000 0.979 225 N CA -0.606 52.338 53.050 -0.177 0.000 0.931 225 N CB 1.127 39.560 38.487 -0.089 0.000 1.122 225 N HN 0.335 nan 8.380 nan 0.000 0.508 226 K N 1.512 121.525 120.400 -0.644 0.000 2.442 226 K HA -0.052 4.285 4.320 0.029 0.000 0.198 226 K C -0.071 176.087 176.600 -0.737 0.000 1.042 226 K CA 0.823 56.390 56.287 -1.200 0.000 0.958 226 K CB 0.307 32.421 32.500 -0.645 0.000 0.766 226 K HN 0.284 nan 8.250 nan 0.000 0.474 227 D N 1.568 121.750 120.400 -0.363 0.000 2.269 227 D HA -0.064 4.593 4.640 0.029 0.000 0.208 227 D C 1.417 177.663 176.300 -0.090 0.000 0.963 227 D CA 0.758 54.659 54.000 -0.165 0.000 0.864 227 D CB 0.154 40.898 40.800 -0.092 0.000 0.936 227 D HN 0.168 nan 8.370 nan 0.000 0.505 228 K N 0.328 120.665 120.400 -0.105 0.000 2.365 228 K HA -0.025 4.312 4.320 0.029 0.000 0.199 228 K C 1.768 178.512 176.600 0.240 0.000 1.045 228 K CA 0.114 56.439 56.287 0.064 0.000 0.962 228 K CB -0.308 32.248 32.500 0.095 0.000 0.759 228 K HN 0.181 nan 8.250 nan 0.000 0.469 229 F N 1.407 121.367 119.950 0.017 0.000 2.161 229 F HA -0.133 4.410 4.527 0.027 0.000 0.300 229 F C 2.425 178.236 175.800 0.017 0.000 1.089 229 F CA 0.549 58.558 58.000 0.015 0.000 1.282 229 F CB -1.419 37.589 39.000 0.014 0.000 1.010 229 F HN -0.002 nan 8.300 nan 0.000 0.485 230 A N -0.105 122.837 122.820 0.202 0.000 1.877 230 A HA -0.236 4.101 4.320 0.029 0.000 0.216 230 A C 2.313 179.954 177.584 0.095 0.000 1.186 230 A CA 1.931 54.040 52.037 0.120 0.000 0.620 230 A CB -0.741 18.308 19.000 0.081 0.000 0.822 230 A HN 0.294 nan 8.150 nan 0.000 0.443 231 K N -0.343 120.114 120.400 0.095 0.000 2.057 231 K HA -0.024 4.314 4.320 0.029 0.000 0.207 231 K C 2.124 178.771 176.600 0.079 0.000 1.049 231 K CA 1.227 57.562 56.287 0.079 0.000 0.931 231 K CB -0.360 32.185 32.500 0.075 0.000 0.714 231 K HN 0.377 nan 8.250 nan 0.000 0.440 232 A N 1.312 124.188 122.820 0.094 0.000 1.873 232 A HA -0.258 4.079 4.320 0.029 0.000 0.218 232 A C 1.916 179.526 177.584 0.042 0.000 1.193 232 A CA 2.117 54.194 52.037 0.067 0.000 0.629 232 A CB -0.519 18.522 19.000 0.068 0.000 0.826 232 A HN 0.324 nan 8.150 nan 0.000 0.447 233 K N -0.689 119.736 120.400 0.041 0.000 2.097 233 K HA -0.166 4.172 4.320 0.029 0.000 0.206 233 K C 2.136 178.759 176.600 0.037 0.000 1.049 233 K CA 1.388 57.691 56.287 0.027 0.000 0.933 233 K CB -0.142 32.375 32.500 0.028 0.000 0.717 233 K HN 0.713 nan 8.250 nan 0.000 0.442 234 E N 0.918 121.147 120.200 0.048 0.000 2.058 234 E HA -0.179 4.188 4.350 0.029 0.000 0.194 234 E C 1.724 178.356 176.600 0.052 0.000 0.997 234 E CA 1.670 58.099 56.400 0.048 0.000 0.801 234 E CB 0.141 29.872 29.700 0.051 0.000 0.746 234 E HN 0.236 nan 8.360 nan 0.000 0.450 235 V N -3.419 116.530 119.914 0.058 0.000 3.573 235 V HA 0.351 4.488 4.120 0.029 0.000 0.270 235 V C 1.195 177.325 176.094 0.060 0.000 1.221 235 V CA 0.959 63.299 62.300 0.067 0.000 1.163 235 V CB 0.373 32.243 31.823 0.078 0.000 0.847 235 V HN 0.388 nan 8.190 nan 0.000 0.468 236 G N -0.721 108.105 108.800 0.043 0.000 2.977 236 G HA2 0.118 4.096 3.960 0.029 0.000 0.211 236 G HA3 0.118 4.096 3.960 0.029 0.000 0.211 236 G C 0.462 175.373 174.900 0.018 0.000 0.994 236 G CA -0.001 45.120 45.100 0.034 0.000 0.795 236 G HN 1.317 nan 8.290 nan 0.000 0.518 237 A N 1.234 124.058 122.820 0.007 0.000 2.511 237 A HA 0.529 4.867 4.320 0.029 0.000 0.242 237 A C 1.707 179.281 177.584 -0.017 0.000 1.069 237 A CA 1.659 53.687 52.037 -0.015 0.000 0.763 237 A CB 0.240 19.217 19.000 -0.039 0.000 1.001 237 A HN 1.231 nan 8.150 nan 0.000 0.498 238 T N -0.375 114.167 114.554 -0.020 0.000 2.978 238 T HA 0.155 4.522 4.350 0.029 0.000 0.262 238 T C 0.426 175.104 174.700 -0.036 0.000 1.063 238 T CA 1.018 63.108 62.100 -0.015 0.000 1.140 238 T CB -0.271 68.595 68.868 -0.004 0.000 0.886 238 T HN 0.881 nan 8.240 nan 0.000 0.470 239 E N -0.776 119.382 120.200 -0.069 0.000 2.407 239 E HA 0.518 4.886 4.350 0.029 0.000 0.279 239 E C -1.911 174.567 176.600 -0.204 0.000 1.012 239 E CA -1.115 55.220 56.400 -0.108 0.000 0.800 239 E CB 1.168 30.823 29.700 -0.075 0.000 1.276 239 E HN 0.148 nan 8.360 nan 0.000 0.452 240 C N 1.019 120.116 119.300 -0.339 0.000 2.626 240 C HA 0.773 5.250 4.460 0.029 0.000 0.310 240 C C -0.336 174.293 174.990 -0.601 0.000 1.191 240 C CA -0.589 58.027 59.018 -0.670 0.000 1.517 240 C CB 1.201 28.145 27.740 -1.326 0.000 2.102 240 C HN 0.596 nan 8.230 nan 0.000 0.479 241 V N 1.387 121.025 119.914 -0.459 0.000 2.709 241 V HA 0.717 4.855 4.120 0.029 0.000 0.308 241 V C -0.978 175.185 176.094 0.115 0.000 1.062 241 V CA -0.357 61.891 62.300 -0.087 0.000 0.901 241 V CB 1.946 33.757 31.823 -0.021 0.000 1.003 241 V HN 0.838 nan 8.190 nan 0.000 0.425 242 N N 4.615 123.531 118.700 0.360 0.000 2.444 242 N HA 0.553 5.310 4.740 0.029 0.000 0.262 242 N C -1.938 173.763 175.510 0.319 0.000 0.974 242 N CA -2.288 50.990 53.050 0.380 0.000 0.933 242 N CB 2.065 40.763 38.487 0.353 0.000 1.137 242 N HN 0.391 nan 8.380 nan 0.000 0.498 243 P HA -0.205 nan 4.420 nan 0.000 0.217 243 P C 0.772 178.217 177.300 0.243 0.000 1.151 243 P CA 1.624 64.859 63.100 0.224 0.000 0.849 243 P CB 0.234 32.019 31.700 0.142 0.000 0.787 244 Q N -1.380 118.519 119.800 0.165 0.000 2.436 244 Q HA -0.090 4.268 4.340 0.029 0.000 0.209 244 Q C 0.753 176.797 176.000 0.073 0.000 0.965 244 Q CA 0.909 56.777 55.803 0.108 0.000 0.910 244 Q CB -0.658 28.120 28.738 0.066 0.000 0.980 244 Q HN 0.297 nan 8.270 nan 0.000 0.491 245 D N 0.037 120.476 120.400 0.064 0.000 2.347 245 D HA 0.013 4.670 4.640 0.029 0.000 0.215 245 D C -0.458 175.670 176.300 -0.287 0.000 0.976 245 D CA 0.592 54.511 54.000 -0.135 0.000 0.884 245 D CB 0.098 40.751 40.800 -0.245 0.000 0.915 245 D HN 0.228 nan 8.370 nan 0.000 0.526 246 Y N -0.041 120.277 120.300 0.030 0.000 2.420 246 Y HA 0.307 4.875 4.550 0.030 0.000 0.334 246 Y C 1.485 177.398 175.900 0.021 0.000 1.094 246 Y CA -0.720 57.394 58.100 0.024 0.000 1.126 246 Y CB 1.587 40.060 38.460 0.023 0.000 1.217 246 Y HN -0.399 nan 8.280 nan 0.000 0.462 247 K N 1.194 121.695 120.400 0.168 0.000 2.361 247 K HA 0.025 4.362 4.320 0.029 0.000 0.196 247 K C -0.229 176.433 176.600 0.103 0.000 1.039 247 K CA 0.461 56.809 56.287 0.101 0.000 1.001 247 K CB 0.255 32.793 32.500 0.064 0.000 0.795 247 K HN 0.544 nan 8.250 nan 0.000 0.495 248 K N 1.255 121.737 120.400 0.137 0.000 2.316 248 K HA 0.362 4.699 4.320 0.029 0.000 0.251 248 K C -2.829 173.804 176.600 0.055 0.000 0.934 248 K CA -2.277 54.057 56.287 0.078 0.000 0.802 248 K CB 1.204 33.738 32.500 0.057 0.000 1.171 248 K HN -0.302 nan 8.250 nan 0.000 0.426 249 P HA -0.149 nan 4.420 nan 0.000 0.265 249 P C 0.532 177.813 177.300 -0.033 0.000 1.167 249 P CA -0.100 63.008 63.100 0.013 0.000 0.760 249 P CB 0.393 32.097 31.700 0.008 0.000 0.783 250 I N 2.584 123.140 120.570 -0.023 0.000 2.361 250 I HA -0.265 3.922 4.170 0.029 0.000 0.251 250 I C 2.390 178.479 176.117 -0.048 0.000 1.133 250 I CA 1.514 62.765 61.300 -0.083 0.000 1.413 250 I CB -0.727 37.266 38.000 -0.011 0.000 1.073 250 I HN 0.378 nan 8.210 nan 0.000 0.424 251 Q N -0.071 119.734 119.800 0.008 0.000 2.170 251 Q HA -0.234 4.123 4.340 0.029 0.000 0.203 251 Q C 1.842 177.816 176.000 -0.043 0.000 0.976 251 Q CA 1.678 57.483 55.803 0.002 0.000 0.858 251 Q CB -0.864 27.862 28.738 -0.020 0.000 0.907 251 Q HN 0.595 nan 8.270 nan 0.000 0.433 252 E N 0.612 120.780 120.200 -0.055 0.000 2.072 252 E HA -0.093 4.274 4.350 0.029 0.000 0.191 252 E C 2.247 178.796 176.600 -0.085 0.000 0.985 252 E CA 1.248 57.612 56.400 -0.060 0.000 0.801 252 E CB 0.144 29.818 29.700 -0.044 0.000 0.750 252 E HN 0.200 nan 8.360 nan 0.000 0.452 253 V N 1.457 121.283 119.914 -0.147 0.000 2.343 253 V HA -0.250 3.887 4.120 0.029 0.000 0.247 253 V C 2.346 178.344 176.094 -0.161 0.000 1.051 253 V CA 1.395 63.560 62.300 -0.225 0.000 1.036 253 V CB -0.394 31.097 31.823 -0.553 0.000 0.654 253 V HN 0.246 nan 8.190 nan 0.000 0.451 254 L N -0.400 120.745 121.223 -0.131 0.000 2.141 254 L HA -0.135 4.222 4.340 0.029 0.000 0.209 254 L C 2.597 179.435 176.870 -0.055 0.000 1.094 254 L CA 1.685 56.478 54.840 -0.078 0.000 0.763 254 L CB -0.792 41.254 42.059 -0.022 0.000 0.908 254 L HN 0.352 nan 8.230 nan 0.000 0.437 255 T N -0.853 113.667 114.554 -0.058 0.000 2.737 255 T HA -0.167 4.201 4.350 0.029 0.000 0.265 255 T C 1.717 176.388 174.700 -0.049 0.000 1.038 255 T CA 1.293 63.359 62.100 -0.057 0.000 1.144 255 T CB -0.112 68.718 68.868 -0.063 0.000 0.866 255 T HN 0.379 nan 8.240 nan 0.000 0.434 256 E N 0.865 121.037 120.200 -0.047 0.000 2.051 256 E HA -0.063 4.305 4.350 0.029 0.000 0.192 256 E C 2.264 178.850 176.600 -0.025 0.000 0.991 256 E CA 1.062 57.443 56.400 -0.032 0.000 0.799 256 E CB -0.246 29.438 29.700 -0.027 0.000 0.748 256 E HN 0.454 nan 8.360 nan 0.000 0.449 257 M N 0.612 120.193 119.600 -0.032 0.000 2.080 257 M HA -0.142 4.355 4.480 0.029 0.000 0.260 257 M C 2.199 178.491 176.300 -0.014 0.000 1.068 257 M CA 1.627 56.914 55.300 -0.022 0.000 1.109 257 M CB -0.201 32.378 32.600 -0.034 0.000 1.342 257 M HN 0.054 nan 8.290 nan 0.000 0.405 258 S N -0.768 114.921 115.700 -0.019 0.000 2.671 258 S HA 0.105 4.592 4.470 0.029 0.000 0.220 258 S C 0.237 174.831 174.600 -0.010 0.000 0.951 258 S CA -0.363 57.831 58.200 -0.009 0.000 0.932 258 S CB -0.459 62.735 63.200 -0.011 0.000 0.777 258 S HN 0.486 nan 8.310 nan 0.000 0.508 259 N N 1.393 120.084 118.700 -0.014 0.000 2.696 259 N HA -0.163 4.594 4.740 0.029 0.000 0.256 259 N C 0.775 176.271 175.510 -0.024 0.000 1.031 259 N CA 1.091 54.133 53.050 -0.013 0.000 0.730 259 N CB -1.630 36.856 38.487 -0.000 0.000 0.894 259 N HN 0.954 nan 8.380 nan 0.000 0.544 260 G N -2.126 106.649 108.800 -0.042 0.000 2.284 260 G HA2 0.284 4.262 3.960 0.029 0.000 0.201 260 G HA3 0.284 4.262 3.960 0.029 0.000 0.201 260 G C 0.381 175.220 174.900 -0.102 0.000 0.998 260 G CA 0.501 45.561 45.100 -0.067 0.000 0.651 260 G HN 1.598 nan 8.290 nan 0.000 0.489 261 G N -1.682 107.065 108.800 -0.088 0.000 2.335 261 G HA2 0.520 4.498 3.960 0.029 0.000 0.592 261 G HA3 0.520 4.498 3.960 0.029 0.000 0.592 261 G C -0.080 174.762 174.900 -0.096 0.000 1.442 261 G CA 0.273 45.308 45.100 -0.108 0.000 0.976 261 G HN 1.862 nan 8.290 nan 0.000 0.652 262 V N -0.990 118.878 119.914 -0.077 0.000 3.133 262 V HA 0.558 4.695 4.120 0.029 0.000 0.305 262 V C 1.065 177.089 176.094 -0.117 0.000 1.084 262 V CA 0.704 62.979 62.300 -0.043 0.000 1.089 262 V CB 1.504 33.340 31.823 0.023 0.000 1.073 262 V HN 0.728 nan 8.190 nan 0.000 0.477 263 D N 0.843 121.191 120.400 -0.087 0.000 2.123 263 D HA 0.083 4.740 4.640 0.029 0.000 0.200 263 D C -0.035 175.821 176.300 -0.741 0.000 0.976 263 D CA 1.908 55.714 54.000 -0.324 0.000 0.831 263 D CB 0.117 40.808 40.800 -0.181 0.000 0.974 263 D HN 0.575 nan 8.370 nan 0.000 0.469 264 F N -0.110 119.826 119.950 -0.023 0.000 2.561 264 F HA 0.258 4.802 4.527 0.028 0.000 0.313 264 F C 0.044 175.736 175.800 -0.180 0.000 1.126 264 F CA -0.991 56.921 58.000 -0.146 0.000 0.918 264 F CB 2.145 41.087 39.000 -0.096 0.000 1.199 264 F HN -0.316 nan 8.300 nan 0.000 0.444 265 S N 1.787 117.357 115.700 -0.216 0.000 2.548 265 S HA 0.879 5.366 4.470 0.029 0.000 0.286 265 S C -1.428 172.926 174.600 -0.410 0.000 1.098 265 S CA -0.664 57.476 58.200 -0.101 0.000 0.930 265 S CB 1.617 64.811 63.200 -0.011 0.000 1.070 265 S HN 0.342 nan 8.310 nan 0.000 0.480 266 F N 0.674 120.735 119.950 0.185 0.000 2.540 266 F HA 0.554 5.099 4.527 0.030 0.000 0.317 266 F C 0.229 176.122 175.800 0.155 0.000 1.104 266 F CA -0.696 57.389 58.000 0.142 0.000 0.913 266 F CB 1.883 40.955 39.000 0.120 0.000 1.170 266 F HN 0.606 nan 8.300 nan 0.000 0.450 267 E N 2.512 122.859 120.200 0.245 0.000 2.113 267 E HA 0.440 4.807 4.350 0.029 0.000 0.273 267 E C -1.117 175.607 176.600 0.206 0.000 0.924 267 E CA -0.227 56.273 56.400 0.167 0.000 0.764 267 E CB 1.663 31.398 29.700 0.058 0.000 1.104 267 E HN 0.510 nan 8.360 nan 0.000 0.406 268 V N 6.886 126.936 119.914 0.227 0.000 2.666 268 V HA 0.268 4.405 4.120 0.029 0.000 0.306 268 V C 0.677 176.868 176.094 0.162 0.000 1.156 268 V CA -0.042 62.363 62.300 0.175 0.000 1.274 268 V CB -0.392 31.521 31.823 0.152 0.000 1.536 268 V HN 0.636 nan 8.190 nan 0.000 0.640 269 I N 0.338 121.003 120.570 0.158 0.000 3.685 269 I HA 0.567 4.755 4.170 0.029 0.000 0.258 269 I C 1.565 177.769 176.117 0.145 0.000 1.135 269 I CA 0.655 62.047 61.300 0.153 0.000 1.436 269 I CB 0.785 38.880 38.000 0.160 0.000 1.670 269 I HN 0.430 nan 8.210 nan 0.000 0.424 270 G N 2.206 111.069 108.800 0.104 0.000 2.189 270 G HA2 -0.098 3.880 3.960 0.029 0.000 0.113 270 G HA3 -0.098 3.880 3.960 0.029 0.000 0.113 270 G C -0.200 174.714 174.900 0.024 0.000 1.038 270 G CA -0.676 44.457 45.100 0.055 0.000 0.704 270 G HN 0.172 nan 8.290 nan 0.000 0.490 271 R N -0.325 120.201 120.500 0.044 0.000 2.562 271 R HA 0.640 4.998 4.340 0.029 0.000 0.298 271 R C 1.591 177.908 176.300 0.028 0.000 0.961 271 R CA -0.914 55.207 56.100 0.035 0.000 0.881 271 R CB 1.300 31.634 30.300 0.057 0.000 1.159 271 R HN 0.093 nan 8.270 nan 0.000 0.450 272 L N 1.888 123.123 121.223 0.019 0.000 2.079 272 L HA -0.262 4.095 4.340 0.029 0.000 0.210 272 L C 1.922 178.813 176.870 0.036 0.000 1.081 272 L CA 1.488 56.344 54.840 0.026 0.000 0.752 272 L CB -0.399 41.671 42.059 0.018 0.000 0.896 272 L HN 0.774 nan 8.230 nan 0.000 0.433 273 D N -0.728 119.690 120.400 0.029 0.000 2.144 273 D HA -0.179 4.478 4.640 0.029 0.000 0.200 273 D C 1.866 178.166 176.300 0.001 0.000 0.978 273 D CA 1.953 55.966 54.000 0.021 0.000 0.833 273 D CB -0.662 40.156 40.800 0.030 0.000 0.961 273 D HN 0.391 nan 8.370 nan 0.000 0.470 274 T N -1.284 113.274 114.554 0.007 0.000 2.951 274 T HA 0.001 4.368 4.350 0.029 0.000 0.268 274 T C 2.260 176.864 174.700 -0.160 0.000 1.073 274 T CA 0.560 62.626 62.100 -0.057 0.000 1.134 274 T CB -0.315 68.584 68.868 0.051 0.000 0.884 274 T HN 0.061 nan 8.240 nan 0.000 0.479 275 M N 0.874 120.456 119.600 -0.030 0.000 2.132 275 M HA -0.017 4.481 4.480 0.029 0.000 0.263 275 M C 2.410 178.747 176.300 0.062 0.000 1.065 275 M CA 1.229 56.564 55.300 0.059 0.000 1.122 275 M CB -0.404 32.286 32.600 0.149 0.000 1.365 275 M HN 0.140 nan 8.290 nan 0.000 0.411 276 V N -0.497 119.430 119.914 0.022 0.000 2.453 276 V HA -0.194 3.943 4.120 0.029 0.000 0.247 276 V C 2.237 178.210 176.094 -0.202 0.000 1.048 276 V CA 2.017 64.261 62.300 -0.094 0.000 1.049 276 V CB -1.116 30.678 31.823 -0.047 0.000 0.672 276 V HN 0.480 nan 8.190 nan 0.000 0.457 277 T N 0.678 115.121 114.554 -0.185 0.000 2.788 277 T HA -0.137 4.231 4.350 0.029 0.000 0.268 277 T C 2.082 176.563 174.700 -0.364 0.000 1.044 277 T CA 1.624 63.598 62.100 -0.210 0.000 1.139 277 T CB -0.372 68.421 68.868 -0.125 0.000 0.867 277 T HN 0.565 nan 8.240 nan 0.000 0.454 278 A N 1.228 123.695 122.820 -0.589 0.000 1.898 278 A HA 0.032 4.369 4.320 0.029 0.000 0.216 278 A C 2.223 179.585 177.584 -0.371 0.000 1.181 278 A CA 1.136 52.773 52.037 -0.667 0.000 0.620 278 A CB -0.738 17.856 19.000 -0.676 0.000 0.819 278 A HN 0.406 nan 8.150 nan 0.000 0.442 279 L N 0.203 121.186 121.223 -0.402 0.000 2.017 279 L HA -0.110 4.247 4.340 0.029 0.000 0.208 279 L C 2.434 179.057 176.870 -0.410 0.000 1.073 279 L CA 2.706 57.217 54.840 -0.548 0.000 0.745 279 L CB -0.764 40.676 42.059 -1.033 0.000 0.894 279 L HN 0.280 nan 8.230 nan 0.000 0.432 280 S N -0.931 114.566 115.700 -0.339 0.000 2.399 280 S HA -0.213 4.275 4.470 0.029 0.000 0.231 280 S C 2.043 176.533 174.600 -0.183 0.000 1.022 280 S CA 1.288 59.342 58.200 -0.244 0.000 0.983 280 S CB -1.030 62.057 63.200 -0.188 0.000 0.803 280 S HN 0.828 nan 8.310 nan 0.000 0.480 281 C N 1.495 120.706 119.300 -0.149 0.000 2.562 281 C HA 0.361 4.838 4.460 0.029 0.000 0.266 281 C C 1.452 176.378 174.990 -0.107 0.000 1.382 281 C CA -1.377 57.593 59.018 -0.080 0.000 1.742 281 C CB -2.369 25.394 27.740 0.039 0.000 1.812 281 C HN 0.668 nan 8.230 nan 0.000 0.559 282 C N 0.492 119.690 119.300 -0.169 0.000 2.405 282 C HA 0.444 4.921 4.460 0.029 0.000 0.365 282 C C 0.533 175.366 174.990 -0.262 0.000 1.233 282 C CA -0.647 58.249 59.018 -0.203 0.000 2.230 282 C CB 0.242 27.843 27.740 -0.231 0.000 2.443 282 C HN 0.627 nan 8.230 nan 0.000 0.556 283 Q N 2.007 121.609 119.800 -0.330 0.000 2.320 283 Q HA -0.048 4.310 4.340 0.029 0.000 0.311 283 Q C 1.518 177.240 176.000 -0.462 0.000 1.083 283 Q CA 1.079 56.609 55.803 -0.456 0.000 1.001 283 Q CB 0.608 28.894 28.738 -0.752 0.000 1.074 283 Q HN 1.040 nan 8.270 nan 0.000 0.379 284 E N 3.117 123.112 120.200 -0.342 0.000 2.171 284 E HA -0.238 4.130 4.350 0.029 0.000 0.197 284 E C 1.082 177.537 176.600 -0.242 0.000 0.997 284 E CA 1.493 57.736 56.400 -0.261 0.000 0.810 284 E CB -0.065 29.521 29.700 -0.191 0.000 0.738 284 E HN 0.587 nan 8.360 nan 0.000 0.467 285 A N 0.335 122.974 122.820 -0.302 0.000 2.044 285 A HA 0.048 4.385 4.320 0.029 0.000 0.213 285 A C 0.985 178.532 177.584 -0.061 0.000 1.169 285 A CA 0.743 52.687 52.037 -0.155 0.000 0.724 285 A CB -0.195 18.777 19.000 -0.047 0.000 0.840 285 A HN 0.586 nan 8.150 nan 0.000 0.463 286 Y N -3.580 116.650 120.300 -0.116 0.000 2.926 286 Y HA 0.523 5.092 4.550 0.031 0.000 0.258 286 Y C 0.383 176.160 175.900 -0.205 0.000 1.110 286 Y CA -1.191 56.830 58.100 -0.132 0.000 1.224 286 Y CB -0.695 37.697 38.460 -0.113 0.000 1.276 286 Y HN 0.090 nan 8.280 nan 0.000 0.595 287 G N 1.043 109.653 108.800 -0.316 0.000 2.476 287 G HA2 0.534 4.512 3.960 0.029 0.000 0.269 287 G HA3 0.534 4.512 3.960 0.029 0.000 0.269 287 G C -1.121 173.621 174.900 -0.263 0.000 1.195 287 G CA -0.545 44.352 45.100 -0.338 0.000 0.843 287 G HN 0.116 nan 8.290 nan 0.000 0.545 288 V N 0.574 120.300 119.914 -0.313 0.000 2.495 288 V HA 0.621 4.758 4.120 0.029 0.000 0.298 288 V C 0.059 176.058 176.094 -0.159 0.000 1.031 288 V CA -0.759 61.447 62.300 -0.156 0.000 0.871 288 V CB 1.615 33.433 31.823 -0.008 0.000 0.988 288 V HN 0.754 nan 8.190 nan 0.000 0.432 289 S N 3.678 119.318 115.700 -0.100 0.000 2.519 289 S HA 0.756 5.243 4.470 0.029 0.000 0.309 289 S C -0.948 173.679 174.600 0.045 0.000 1.100 289 S CA -0.441 57.697 58.200 -0.103 0.000 1.059 289 S CB 1.505 64.621 63.200 -0.140 0.000 1.008 289 S HN 0.486 nan 8.310 nan 0.000 0.478 290 V N 6.446 126.303 119.914 -0.096 0.000 2.417 290 V HA 0.502 4.640 4.120 0.029 0.000 0.291 290 V C -0.218 175.930 176.094 0.090 0.000 1.024 290 V CA -0.672 61.635 62.300 0.011 0.000 0.861 290 V CB 1.432 33.261 31.823 0.009 0.000 0.985 290 V HN 0.836 nan 8.190 nan 0.000 0.436 291 I N 4.756 125.360 120.570 0.056 0.000 2.312 291 I HA 0.228 4.416 4.170 0.029 0.000 0.291 291 I C 0.749 176.894 176.117 0.047 0.000 1.031 291 I CA 0.059 61.384 61.300 0.042 0.000 1.293 291 I CB 1.584 39.542 38.000 -0.070 0.000 1.403 291 I HN 0.413 nan 8.210 nan 0.000 0.484 292 V N 5.275 125.248 119.914 0.098 0.000 3.212 292 V HA 0.158 4.296 4.120 0.029 0.000 0.244 292 V C 1.329 177.474 176.094 0.085 0.000 1.151 292 V CA 0.273 62.632 62.300 0.097 0.000 1.119 292 V CB 0.159 32.059 31.823 0.130 0.000 0.838 292 V HN 0.841 nan 8.190 nan 0.000 0.470 293 G N 0.616 109.469 108.800 0.088 0.000 2.491 293 G HA2 0.373 4.350 3.960 0.029 0.000 0.242 293 G HA3 0.373 4.350 3.960 0.029 0.000 0.242 293 G C -0.467 174.463 174.900 0.049 0.000 1.266 293 G CA -0.022 45.132 45.100 0.091 0.000 0.844 293 G HN 0.083 nan 8.290 nan 0.000 0.571 294 V N 5.198 125.151 119.914 0.065 0.000 2.432 294 V HA 0.259 4.396 4.120 0.029 0.000 0.271 294 V C -1.341 174.703 176.094 -0.082 0.000 1.046 294 V CA -1.094 61.207 62.300 0.002 0.000 0.945 294 V CB 1.311 33.171 31.823 0.062 0.000 0.992 294 V HN 0.702 nan 8.190 nan 0.000 0.471 295 P HA 0.337 nan 4.420 nan 0.000 0.281 295 P C -2.724 174.501 177.300 -0.126 0.000 1.249 295 P CA -1.990 61.053 63.100 -0.095 0.000 0.810 295 P CB 0.556 32.212 31.700 -0.072 0.000 1.008 296 P HA 0.026 nan 4.420 nan 0.000 0.264 296 P C -0.138 177.123 177.300 -0.065 0.000 1.193 296 P CA 0.318 63.356 63.100 -0.104 0.000 0.763 296 P CB 0.132 31.791 31.700 -0.069 0.000 0.810 297 D N 2.363 122.732 120.400 -0.052 0.000 2.583 297 D HA -0.052 4.605 4.640 0.029 0.000 0.232 297 D C 0.204 176.491 176.300 -0.022 0.000 1.128 297 D CA 0.986 54.969 54.000 -0.028 0.000 0.859 297 D CB -0.037 40.756 40.800 -0.012 0.000 1.169 297 D HN 0.300 nan 8.370 nan 0.000 0.481 298 S N 0.645 116.334 115.700 -0.019 0.000 3.587 298 S HA -0.250 4.237 4.470 0.029 0.000 0.337 298 S C -0.310 174.281 174.600 -0.016 0.000 1.119 298 S CA 0.597 58.788 58.200 -0.015 0.000 0.976 298 S CB -1.321 61.874 63.200 -0.008 0.000 0.922 298 S HN 0.690 nan 8.310 nan 0.000 0.503 299 Q N 0.235 120.022 119.800 -0.022 0.000 2.309 299 Q HA 0.496 4.853 4.340 0.029 0.000 0.264 299 Q C -0.246 175.741 176.000 -0.020 0.000 1.008 299 Q CA -0.528 55.264 55.803 -0.018 0.000 0.853 299 Q CB 1.322 30.049 28.738 -0.018 0.000 1.314 299 Q HN 0.453 nan 8.270 nan 0.000 0.448 300 N N 1.419 120.111 118.700 -0.013 0.000 2.405 300 N HA 0.435 5.193 4.740 0.029 0.000 0.299 300 N C -1.021 174.489 175.510 0.001 0.000 1.075 300 N CA -0.644 52.400 53.050 -0.011 0.000 0.884 300 N CB 1.110 39.593 38.487 -0.007 0.000 1.194 300 N HN 0.283 nan 8.380 nan 0.000 0.491 301 L N -0.809 120.420 121.223 0.009 0.000 2.400 301 L HA 0.713 5.071 4.340 0.029 0.000 0.264 301 L C 0.181 177.078 176.870 0.046 0.000 1.061 301 L CA -0.476 54.385 54.840 0.035 0.000 0.799 301 L CB 1.068 43.166 42.059 0.066 0.000 1.240 301 L HN 0.305 nan 8.230 nan 0.000 0.461 302 S N 1.000 116.730 115.700 0.049 0.000 2.502 302 S HA 0.909 5.397 4.470 0.029 0.000 0.304 302 S C -0.646 173.982 174.600 0.047 0.000 1.097 302 S CA -0.613 57.612 58.200 0.042 0.000 1.045 302 S CB 0.705 63.918 63.200 0.022 0.000 1.019 302 S HN 0.828 nan 8.310 nan 0.000 0.481 303 M N 3.105 122.734 119.600 0.049 0.000 2.578 303 M HA 0.527 5.025 4.480 0.029 0.000 0.276 303 M C -1.010 175.291 176.300 0.002 0.000 1.245 303 M CA -0.622 54.690 55.300 0.020 0.000 0.871 303 M CB 1.151 33.777 32.600 0.042 0.000 1.722 303 M HN 0.437 nan 8.290 nan 0.000 0.473 304 N N 2.222 120.900 118.700 -0.036 0.000 2.420 304 N HA 0.385 5.142 4.740 0.029 0.000 0.249 304 N C -1.777 173.706 175.510 -0.044 0.000 1.033 304 N CA -1.844 51.184 53.050 -0.037 0.000 0.944 304 N CB 1.214 39.670 38.487 -0.051 0.000 1.113 304 N HN 0.534 nan 8.380 nan 0.000 0.502 305 P HA -0.210 nan 4.420 nan 0.000 0.222 305 P C 1.242 178.520 177.300 -0.038 0.000 1.142 305 P CA 0.974 64.066 63.100 -0.013 0.000 0.788 305 P CB 0.176 31.878 31.700 0.004 0.000 0.767 306 M N -0.966 118.604 119.600 -0.049 0.000 2.358 306 M HA -0.050 4.447 4.480 0.029 0.000 0.264 306 M C 2.145 178.393 176.300 -0.087 0.000 1.064 306 M CA 0.979 56.244 55.300 -0.059 0.000 1.093 306 M CB -1.219 31.348 32.600 -0.054 0.000 1.401 306 M HN 0.017 nan 8.290 nan 0.000 0.440 307 L N -0.822 120.330 121.223 -0.119 0.000 2.131 307 L HA -0.241 4.117 4.340 0.029 0.000 0.210 307 L C 2.247 179.016 176.870 -0.168 0.000 1.092 307 L CA 0.999 55.735 54.840 -0.173 0.000 0.759 307 L CB -0.523 41.383 42.059 -0.254 0.000 0.903 307 L HN 0.287 nan 8.230 nan 0.000 0.435 308 L N -1.204 119.944 121.223 -0.124 0.000 2.102 308 L HA -0.152 4.206 4.340 0.029 0.000 0.202 308 L C 2.482 179.317 176.870 -0.058 0.000 1.076 308 L CA 0.606 55.396 54.840 -0.083 0.000 0.761 308 L CB -0.348 41.698 42.059 -0.021 0.000 0.921 308 L HN 0.211 nan 8.230 nan 0.000 0.444 309 L N 0.283 121.479 121.223 -0.046 0.000 2.064 309 L HA -0.312 4.045 4.340 0.029 0.000 0.216 309 L C 2.840 179.685 176.870 -0.042 0.000 1.077 309 L CA 2.187 57.007 54.840 -0.035 0.000 0.766 309 L CB -0.392 41.649 42.059 -0.031 0.000 0.890 309 L HN 0.480 nan 8.230 nan 0.000 0.435 310 S N -1.369 114.295 115.700 -0.060 0.000 2.440 310 S HA -0.068 4.419 4.470 0.029 0.000 0.238 310 S C 1.429 175.992 174.600 -0.061 0.000 1.010 310 S CA 1.016 59.178 58.200 -0.064 0.000 0.972 310 S CB 0.127 63.275 63.200 -0.087 0.000 0.774 310 S HN 0.653 nan 8.310 nan 0.000 0.501 311 G N 0.227 108.989 108.800 -0.064 0.000 2.370 311 G HA2 -0.091 3.886 3.960 0.029 0.000 0.174 311 G HA3 -0.091 3.886 3.960 0.029 0.000 0.174 311 G C 0.056 174.916 174.900 -0.067 0.000 1.002 311 G CA -0.596 44.474 45.100 -0.049 0.000 0.730 311 G HN 0.451 nan 8.290 nan 0.000 0.497 312 R N 0.590 121.024 120.500 -0.109 0.000 2.738 312 R HA 0.530 4.888 4.340 0.029 0.000 0.268 312 R C -0.352 175.904 176.300 -0.072 0.000 1.062 312 R CA 0.637 56.656 56.100 -0.136 0.000 1.158 312 R CB 0.476 30.649 30.300 -0.211 0.000 1.046 312 R HN 0.123 nan 8.270 nan 0.000 0.493 313 T N 1.513 116.034 114.554 -0.056 0.000 2.792 313 T HA 0.229 4.596 4.350 0.029 0.000 0.280 313 T C -1.368 173.386 174.700 0.091 0.000 0.990 313 T CA -0.505 61.610 62.100 0.025 0.000 0.960 313 T CB 0.874 69.758 68.868 0.027 0.000 0.939 313 T HN 0.373 nan 8.240 nan 0.000 0.439 314 W N 4.520 125.779 121.300 -0.069 0.000 2.532 314 W HA 0.587 5.235 4.660 -0.021 0.000 0.321 314 W C -0.560 175.922 176.519 -0.061 0.000 1.037 314 W CA -1.627 55.673 57.345 -0.076 0.000 1.220 314 W CB 0.894 30.310 29.460 -0.073 0.000 1.361 314 W HN 0.616 nan 8.180 nan 0.000 0.468 315 K N 2.928 123.407 120.400 0.130 0.000 2.466 315 K HA 0.924 5.261 4.320 0.029 0.000 0.260 315 K C -0.181 176.356 176.600 -0.104 0.000 1.011 315 K CA -1.193 55.078 56.287 -0.027 0.000 0.871 315 K CB 2.125 34.629 32.500 0.007 0.000 1.404 315 K HN 0.465 nan 8.250 nan 0.000 0.450 316 G N -0.497 108.228 108.800 -0.125 0.000 2.680 316 G HA2 0.807 4.784 3.960 0.029 0.000 0.290 316 G HA3 0.807 4.784 3.960 0.029 0.000 0.290 316 G C -1.725 173.118 174.900 -0.095 0.000 1.355 316 G CA -0.870 44.153 45.100 -0.129 0.000 0.903 316 G HN 0.642 nan 8.290 nan 0.000 0.474 317 A N 0.086 122.858 122.820 -0.079 0.000 2.577 317 A HA 0.641 4.978 4.320 0.029 0.000 0.297 317 A C -1.409 176.152 177.584 -0.039 0.000 1.060 317 A CA -0.501 51.494 52.037 -0.070 0.000 0.697 317 A CB 1.279 20.249 19.000 -0.050 0.000 1.281 317 A HN 0.611 nan 8.150 nan 0.000 0.402 318 I N 1.800 122.344 120.570 -0.043 0.000 2.437 318 I HA 0.390 4.577 4.170 0.029 0.000 0.298 318 I C 0.763 177.005 176.117 0.209 0.000 0.984 318 I CA -0.184 61.163 61.300 0.078 0.000 1.214 318 I CB 0.988 38.940 38.000 -0.080 0.000 1.365 318 I HN 0.958 nan 8.210 nan 0.000 0.469 319 F N 5.512 125.567 119.950 0.176 0.000 3.079 319 F HA -0.287 4.257 4.527 0.027 0.000 0.274 319 F C 1.287 177.150 175.800 0.104 0.000 0.940 319 F CA 1.044 59.123 58.000 0.132 0.000 0.932 319 F CB -1.166 37.712 39.000 -0.202 0.000 0.891 319 F HN 0.875 nan 8.300 nan 0.000 0.722 320 G N -0.265 108.500 108.800 -0.059 0.000 2.180 320 G HA2 0.058 4.036 3.960 0.029 0.000 0.263 320 G HA3 0.058 4.036 3.960 0.029 0.000 0.263 320 G C 2.231 176.850 174.900 -0.468 0.000 0.989 320 G CA 1.146 46.074 45.100 -0.288 0.000 0.692 320 G HN 2.284 nan 8.290 nan 0.000 0.526 321 G N -2.091 106.568 108.800 -0.234 0.000 2.205 321 G HA2 -0.199 3.779 3.960 0.029 0.000 0.261 321 G HA3 -0.199 3.779 3.960 0.029 0.000 0.261 321 G C 0.367 175.173 174.900 -0.157 0.000 0.980 321 G CA 0.496 45.472 45.100 -0.206 0.000 0.632 321 G HN 1.186 nan 8.290 nan 0.000 0.533 322 F N 1.611 121.562 119.950 0.000 0.000 2.443 322 F HA 0.454 4.999 4.527 0.030 0.000 0.353 322 F C 1.242 177.148 175.800 0.177 0.000 1.101 322 F CA -0.341 57.694 58.000 0.059 0.000 1.226 322 F CB 0.805 39.788 39.000 -0.028 0.000 1.140 322 F HN -0.104 nan 8.300 nan 0.000 0.557 323 K N 2.398 122.998 120.400 0.335 0.000 2.338 323 K HA 0.075 4.412 4.320 0.029 0.000 0.290 323 K C 1.218 177.954 176.600 0.227 0.000 1.069 323 K CA 0.068 56.480 56.287 0.208 0.000 0.941 323 K CB 0.680 33.265 32.500 0.141 0.000 1.023 323 K HN 0.836 nan 8.250 nan 0.000 0.477 324 S N 3.691 119.493 115.700 0.170 0.000 2.404 324 S HA -0.325 4.162 4.470 0.029 0.000 0.230 324 S C 1.892 176.524 174.600 0.054 0.000 1.046 324 S CA 1.433 59.683 58.200 0.082 0.000 1.135 324 S CB -0.213 62.817 63.200 -0.282 0.000 1.056 324 S HN 0.673 nan 8.310 nan 0.000 0.426 325 K N 0.971 121.369 120.400 -0.003 0.000 2.152 325 K HA -0.140 4.197 4.320 0.029 0.000 0.206 325 K C 1.699 178.317 176.600 0.029 0.000 1.048 325 K CA 1.709 57.997 56.287 0.001 0.000 0.933 325 K CB -0.243 32.247 32.500 -0.017 0.000 0.721 325 K HN 0.442 nan 8.250 nan 0.000 0.447 326 D N -0.569 119.861 120.400 0.050 0.000 2.103 326 D HA -0.059 4.598 4.640 0.029 0.000 0.199 326 D C 1.875 178.205 176.300 0.051 0.000 0.978 326 D CA 1.175 55.206 54.000 0.053 0.000 0.829 326 D CB -0.018 40.823 40.800 0.068 0.000 0.981 326 D HN 0.113 nan 8.370 nan 0.000 0.464 327 S N 0.169 115.907 115.700 0.063 0.000 2.395 327 S HA -0.035 4.452 4.470 0.029 0.000 0.225 327 S C 2.365 176.929 174.600 -0.060 0.000 1.027 327 S CA 0.141 58.323 58.200 -0.029 0.000 0.965 327 S CB -0.090 63.049 63.200 -0.102 0.000 0.812 327 S HN 0.035 nan 8.310 nan 0.000 0.482 328 V N 3.125 123.066 119.914 0.044 0.000 2.252 328 V HA -0.140 3.997 4.120 0.029 0.000 0.249 328 V C -0.688 175.436 176.094 0.050 0.000 1.056 328 V CA 1.951 64.297 62.300 0.077 0.000 1.022 328 V CB -1.672 30.223 31.823 0.120 0.000 0.641 328 V HN 0.331 nan 8.190 nan 0.000 0.445 329 P HA -0.145 nan 4.420 nan 0.000 0.217 329 P C 1.642 178.964 177.300 0.038 0.000 1.150 329 P CA 1.295 64.417 63.100 0.037 0.000 0.832 329 P CB 0.013 31.730 31.700 0.029 0.000 0.787 330 K N -0.313 120.103 120.400 0.027 0.000 2.057 330 K HA -0.077 4.261 4.320 0.029 0.000 0.207 330 K C 1.941 178.578 176.600 0.061 0.000 1.049 330 K CA 1.185 57.491 56.287 0.032 0.000 0.931 330 K CB -0.919 31.590 32.500 0.016 0.000 0.714 330 K HN 0.032 nan 8.250 nan 0.000 0.440 331 L N -0.360 120.898 121.223 0.057 0.000 2.093 331 L HA -0.157 4.201 4.340 0.029 0.000 0.208 331 L C 2.120 179.136 176.870 0.242 0.000 1.085 331 L CA 0.646 55.596 54.840 0.183 0.000 0.755 331 L CB -0.281 41.839 42.059 0.102 0.000 0.904 331 L HN 0.015 nan 8.230 nan 0.000 0.435 332 V N -0.040 119.959 119.914 0.143 0.000 2.358 332 V HA -0.257 3.880 4.120 0.029 0.000 0.246 332 V C 2.710 178.854 176.094 0.083 0.000 1.047 332 V CA 1.746 64.125 62.300 0.132 0.000 1.035 332 V CB -0.679 31.200 31.823 0.094 0.000 0.658 332 V HN 0.473 nan 8.190 nan 0.000 0.452 333 A N -0.255 122.593 122.820 0.047 0.000 1.933 333 A HA -0.227 4.111 4.320 0.029 0.000 0.218 333 A C 1.964 179.522 177.584 -0.043 0.000 1.175 333 A CA 1.914 53.951 52.037 0.000 0.000 0.628 333 A CB -0.500 18.506 19.000 0.010 0.000 0.814 333 A HN 0.546 nan 8.150 nan 0.000 0.444 334 D N -1.190 119.205 120.400 -0.008 0.000 2.183 334 D HA -0.084 4.574 4.640 0.029 0.000 0.203 334 D C 1.563 177.644 176.300 -0.366 0.000 0.969 334 D CA 0.968 54.932 54.000 -0.059 0.000 0.842 334 D CB -0.387 40.510 40.800 0.161 0.000 0.957 334 D HN 0.472 nan 8.370 nan 0.000 0.484 335 F N 1.571 121.111 119.950 -0.683 0.000 2.113 335 F HA -0.146 4.399 4.527 0.029 0.000 0.297 335 F C 2.100 177.594 175.800 -0.510 0.000 1.103 335 F CA 1.149 58.529 58.000 -1.032 0.000 1.248 335 F CB -0.254 38.289 39.000 -0.762 0.000 0.999 335 F HN -0.206 nan 8.300 nan 0.000 0.475 336 M N 0.468 119.763 119.600 -0.509 0.000 2.213 336 M HA -0.102 4.395 4.480 0.029 0.000 0.263 336 M C 2.245 178.313 176.300 -0.387 0.000 1.062 336 M CA 1.505 56.524 55.300 -0.468 0.000 1.105 336 M CB -1.838 30.637 32.600 -0.208 0.000 1.385 336 M HN 0.335 nan 8.290 nan 0.000 0.417 337 A N -0.149 122.489 122.820 -0.303 0.000 2.235 337 A HA -0.015 4.322 4.320 0.029 0.000 0.208 337 A C 1.014 178.451 177.584 -0.246 0.000 1.172 337 A CA 0.334 52.243 52.037 -0.214 0.000 0.786 337 A CB -0.514 18.406 19.000 -0.133 0.000 0.804 337 A HN 0.577 nan 8.150 nan 0.000 0.479 338 K N -1.543 118.622 120.400 -0.392 0.000 3.160 338 K HA -0.211 4.127 4.320 0.029 0.000 0.280 338 K C 0.617 177.074 176.600 -0.237 0.000 1.154 338 K CA 1.197 57.268 56.287 -0.360 0.000 0.822 338 K CB -1.292 31.065 32.500 -0.238 0.000 1.239 338 K HN 0.623 nan 8.250 nan 0.000 0.489 339 K N -0.050 120.195 120.400 -0.259 0.000 2.288 339 K HA -0.044 4.294 4.320 0.029 0.000 0.201 339 K C 0.535 177.195 176.600 0.101 0.000 1.048 339 K CA 1.207 57.459 56.287 -0.057 0.000 0.956 339 K CB -0.019 32.500 32.500 0.032 0.000 0.746 339 K HN 0.347 nan 8.250 nan 0.000 0.461 340 F N -2.278 117.675 119.950 0.004 0.000 2.668 340 F HA 0.626 5.171 4.527 0.030 0.000 0.309 340 F C -1.555 174.267 175.800 0.037 0.000 1.117 340 F CA -1.897 56.106 58.000 0.006 0.000 0.951 340 F CB 0.916 39.869 39.000 -0.078 0.000 1.323 340 F HN -0.314 nan 8.300 nan 0.000 0.451 341 A N 2.333 125.335 122.820 0.303 0.000 2.304 341 A HA 0.738 5.075 4.320 0.029 0.000 0.323 341 A C -0.244 177.441 177.584 0.168 0.000 1.195 341 A CA -0.678 51.490 52.037 0.218 0.000 0.826 341 A CB 0.883 19.967 19.000 0.139 0.000 1.184 341 A HN 0.994 nan 8.150 nan 0.000 0.496 342 L N 0.886 122.169 121.223 0.101 0.000 2.408 342 L HA 0.047 4.405 4.340 0.029 0.000 0.215 342 L C 1.390 178.261 176.870 0.000 0.000 1.081 342 L CA 0.195 54.999 54.840 -0.060 0.000 0.840 342 L CB -0.210 41.653 42.059 -0.326 0.000 1.002 342 L HN 0.701 nan 8.230 nan 0.000 0.468 343 D N 1.190 121.616 120.400 0.043 0.000 2.157 343 D HA -0.199 4.459 4.640 0.029 0.000 0.191 343 D C -0.591 175.732 176.300 0.038 0.000 1.004 343 D CA 1.628 55.651 54.000 0.039 0.000 0.854 343 D CB -1.433 39.397 40.800 0.050 0.000 0.936 343 D HN 0.263 nan 8.370 nan 0.000 0.446 344 P HA -0.071 nan 4.420 nan 0.000 0.223 344 P C 1.533 178.867 177.300 0.055 0.000 1.144 344 P CA 0.706 63.838 63.100 0.053 0.000 0.783 344 P CB -0.060 31.681 31.700 0.068 0.000 0.771 345 L N -2.093 119.163 121.223 0.055 0.000 2.307 345 L HA 0.069 4.426 4.340 0.029 0.000 0.211 345 L C 1.090 177.989 176.870 0.047 0.000 1.099 345 L CA 0.193 55.068 54.840 0.058 0.000 0.816 345 L CB -0.260 41.840 42.059 0.067 0.000 0.952 345 L HN -0.110 nan 8.230 nan 0.000 0.455 346 I N 0.705 121.296 120.570 0.034 0.000 2.322 346 I HA -0.017 4.170 4.170 0.029 0.000 0.292 346 I C 1.370 177.507 176.117 0.032 0.000 1.060 346 I CA 0.026 61.346 61.300 0.032 0.000 1.309 346 I CB 1.314 39.323 38.000 0.015 0.000 1.415 346 I HN 0.119 nan 8.210 nan 0.000 0.492 347 T N 0.866 115.463 114.554 0.072 0.000 3.023 347 T HA 0.193 4.560 4.350 0.029 0.000 0.249 347 T C 0.423 175.048 174.700 -0.124 0.000 1.050 347 T CA 0.287 62.412 62.100 0.042 0.000 1.088 347 T CB 0.055 69.026 68.868 0.172 0.000 0.946 347 T HN 0.464 nan 8.240 nan 0.000 0.480 348 H N -0.322 118.738 119.070 -0.017 0.000 2.851 348 H HA 0.730 5.304 4.556 0.029 0.000 0.372 348 H C -1.458 173.856 175.328 -0.023 0.000 1.158 348 H CA -0.841 55.194 56.048 -0.022 0.000 1.159 348 H CB 2.325 32.068 29.762 -0.032 0.000 1.757 348 H HN 0.058 nan 8.280 nan 0.000 0.546 349 V N 4.010 123.970 119.914 0.076 0.000 2.482 349 V HA 0.411 4.548 4.120 0.029 0.000 0.295 349 V C -0.644 175.468 176.094 0.030 0.000 1.026 349 V CA -0.575 61.748 62.300 0.039 0.000 0.856 349 V CB 1.168 33.002 31.823 0.019 0.000 1.001 349 V HN 0.491 nan 8.190 nan 0.000 0.424 350 L N 5.034 126.264 121.223 0.011 0.000 2.333 350 L HA 0.670 5.027 4.340 0.029 0.000 0.263 350 L C -2.715 174.132 176.870 -0.039 0.000 1.014 350 L CA -2.201 52.631 54.840 -0.013 0.000 0.820 350 L CB 3.030 45.071 42.059 -0.030 0.000 1.352 350 L HN 0.339 nan 8.230 nan 0.000 0.421 351 P HA 0.039 nan 4.420 nan 0.000 0.271 351 P C 0.319 177.550 177.300 -0.116 0.000 1.218 351 P CA -0.263 62.805 63.100 -0.053 0.000 0.780 351 P CB 0.464 32.142 31.700 -0.036 0.000 0.901 352 F N 2.884 122.624 119.950 -0.350 0.000 2.147 352 F HA -0.268 4.276 4.527 0.028 0.000 0.301 352 F C 1.797 177.387 175.800 -0.350 0.000 1.084 352 F CA 1.948 59.623 58.000 -0.541 0.000 1.268 352 F CB -0.439 37.997 39.000 -0.940 0.000 1.009 352 F HN 0.315 nan 8.300 nan 0.000 0.486 353 E N 0.407 120.400 120.200 -0.345 0.000 2.160 353 E HA -0.192 4.176 4.350 0.029 0.000 0.195 353 E C 1.464 177.873 176.600 -0.319 0.000 0.991 353 E CA 1.206 57.404 56.400 -0.338 0.000 0.810 353 E CB -0.288 29.330 29.700 -0.137 0.000 0.742 353 E HN 0.161 nan 8.360 nan 0.000 0.466 354 K N 0.293 120.543 120.400 -0.250 0.000 2.745 354 K HA 0.182 4.520 4.320 0.029 0.000 0.223 354 K C 1.240 177.707 176.600 -0.221 0.000 1.057 354 K CA -0.094 56.082 56.287 -0.185 0.000 1.217 354 K CB -0.425 32.006 32.500 -0.114 0.000 0.993 354 K HN 0.181 nan 8.250 nan 0.000 0.478 355 I N 0.115 120.464 120.570 -0.369 0.000 2.127 355 I HA -0.398 3.789 4.170 0.029 0.000 0.241 355 I C 1.237 177.289 176.117 -0.109 0.000 1.075 355 I CA 1.523 62.589 61.300 -0.391 0.000 1.334 355 I CB 0.123 37.651 38.000 -0.787 0.000 1.040 355 I HN 0.389 nan 8.210 nan 0.000 0.405 356 N N 0.677 119.327 118.700 -0.084 0.000 2.272 356 N HA -0.269 4.488 4.740 0.029 0.000 0.185 356 N C 1.706 177.255 175.510 0.066 0.000 1.014 356 N CA 1.517 54.593 53.050 0.042 0.000 0.870 356 N CB -0.317 38.167 38.487 -0.006 0.000 0.975 356 N HN 0.594 nan 8.380 nan 0.000 0.433 357 E N 0.319 120.518 120.200 -0.003 0.000 2.158 357 E HA -0.053 4.314 4.350 0.029 0.000 0.191 357 E C 1.922 178.508 176.600 -0.024 0.000 0.982 357 E CA 0.702 57.093 56.400 -0.014 0.000 0.823 357 E CB -0.077 29.599 29.700 -0.041 0.000 0.766 357 E HN 0.310 nan 8.360 nan 0.000 0.468 358 G N 0.032 108.812 108.800 -0.034 0.000 2.422 358 G HA2 -0.227 3.750 3.960 0.029 0.000 0.218 358 G HA3 -0.227 3.750 3.960 0.029 0.000 0.218 358 G C 1.199 176.022 174.900 -0.127 0.000 1.140 358 G CA 0.295 45.327 45.100 -0.112 0.000 0.775 358 G HN 0.210 nan 8.290 nan 0.000 0.545 359 F N 1.340 121.241 119.950 -0.082 0.000 2.206 359 F HA 0.047 4.590 4.527 0.027 0.000 0.298 359 F C 2.381 178.160 175.800 -0.036 0.000 1.090 359 F CA 1.201 59.187 58.000 -0.024 0.000 1.323 359 F CB 0.078 39.114 39.000 0.060 0.000 1.028 359 F HN 0.058 nan 8.300 nan 0.000 0.492 360 D N 0.147 120.624 120.400 0.129 0.000 2.178 360 D HA -0.128 4.529 4.640 0.029 0.000 0.201 360 D C 2.369 178.656 176.300 -0.020 0.000 0.980 360 D CA 1.053 55.081 54.000 0.047 0.000 0.842 360 D CB -0.333 40.480 40.800 0.023 0.000 0.948 360 D HN 0.269 nan 8.370 nan 0.000 0.472 361 L N 0.088 121.260 121.223 -0.085 0.000 2.156 361 L HA -0.124 4.233 4.340 0.029 0.000 0.208 361 L C 2.305 179.093 176.870 -0.136 0.000 1.095 361 L CA 0.280 55.023 54.840 -0.162 0.000 0.770 361 L CB -0.188 41.662 42.059 -0.349 0.000 0.914 361 L HN 0.052 nan 8.230 nan 0.000 0.439 362 L N 0.031 121.178 121.223 -0.127 0.000 1.988 362 L HA -0.151 4.206 4.340 0.029 0.000 0.207 362 L C 2.698 179.544 176.870 -0.040 0.000 1.071 362 L CA 1.688 56.465 54.840 -0.106 0.000 0.744 362 L CB -0.468 41.491 42.059 -0.167 0.000 0.893 362 L HN 0.064 nan 8.230 nan 0.000 0.433 363 R N -0.477 120.023 120.500 -0.000 0.000 2.170 363 R HA -0.138 4.219 4.340 0.029 0.000 0.242 363 R C 2.158 178.465 176.300 0.012 0.000 1.145 363 R CA 1.478 57.595 56.100 0.028 0.000 0.984 363 R CB -0.660 29.676 30.300 0.059 0.000 0.869 363 R HN 0.663 nan 8.270 nan 0.000 0.455 364 S N -1.298 114.398 115.700 -0.006 0.000 2.528 364 S HA 0.141 4.629 4.470 0.029 0.000 0.219 364 S C 1.452 176.043 174.600 -0.014 0.000 0.985 364 S CA 0.330 58.525 58.200 -0.010 0.000 0.914 364 S CB 0.831 64.021 63.200 -0.017 0.000 0.776 364 S HN 0.495 nan 8.310 nan 0.000 0.526 365 G N 0.977 109.765 108.800 -0.020 0.000 2.157 365 G HA2 -0.272 3.705 3.960 0.029 0.000 0.248 365 G HA3 -0.272 3.705 3.960 0.029 0.000 0.248 365 G C 0.459 175.349 174.900 -0.018 0.000 0.979 365 G CA 0.401 45.492 45.100 -0.017 0.000 0.650 365 G HN 0.538 nan 8.290 nan 0.000 0.529 366 E N 0.263 120.444 120.200 -0.030 0.000 2.285 366 E HA 0.214 4.582 4.350 0.029 0.000 0.194 366 E C 1.576 178.187 176.600 0.017 0.000 0.997 366 E CA 0.959 57.353 56.400 -0.009 0.000 0.845 366 E CB 0.153 29.838 29.700 -0.025 0.000 0.782 366 E HN 0.730 nan 8.360 nan 0.000 0.491 367 S N -1.092 114.576 115.700 -0.052 0.000 2.638 367 S HA 0.431 4.918 4.470 0.029 0.000 0.302 367 S C 0.436 175.040 174.600 0.008 0.000 1.096 367 S CA -0.959 57.230 58.200 -0.019 0.000 0.953 367 S CB 1.545 64.616 63.200 -0.214 0.000 1.107 367 S HN -0.127 nan 8.310 nan 0.000 0.503 368 I N -0.183 120.417 120.570 0.049 0.000 5.146 368 I HA 0.396 4.583 4.170 0.029 0.000 0.233 368 I C 0.406 176.533 176.117 0.016 0.000 0.965 368 I CA 0.117 61.440 61.300 0.038 0.000 1.750 368 I CB -0.538 37.497 38.000 0.059 0.000 1.492 368 I HN 0.488 nan 8.210 nan 0.000 0.465 369 R N 1.434 121.956 120.500 0.037 0.000 2.387 369 R HA 0.467 4.824 4.340 0.029 0.000 0.314 369 R C -1.002 175.317 176.300 0.032 0.000 0.958 369 R CA -0.281 55.828 56.100 0.015 0.000 0.846 369 R CB 1.303 31.617 30.300 0.024 0.000 1.147 369 R HN 0.240 nan 8.270 nan 0.000 0.447 370 T N 4.323 118.868 114.554 -0.015 0.000 2.771 370 T HA 0.471 4.838 4.350 0.029 0.000 0.281 370 T C 0.309 175.004 174.700 -0.009 0.000 0.982 370 T CA -0.492 61.608 62.100 -0.000 0.000 0.978 370 T CB 0.919 69.734 68.868 -0.090 0.000 0.930 370 T HN 0.189 nan 8.240 nan 0.000 0.447 371 I N 4.081 124.663 120.570 0.019 0.000 2.359 371 I HA 0.365 4.552 4.170 0.029 0.000 0.294 371 I C -0.032 176.095 176.117 0.017 0.000 0.987 371 I CA -0.951 60.365 61.300 0.027 0.000 1.225 371 I CB 1.241 39.262 38.000 0.035 0.000 1.366 371 I HN 0.498 nan 8.210 nan 0.000 0.466 372 L N 5.939 127.176 121.223 0.024 0.000 2.257 372 L HA 0.329 4.687 4.340 0.029 0.000 0.290 372 L C 0.529 177.394 176.870 -0.009 0.000 1.044 372 L CA -0.486 54.337 54.840 -0.028 0.000 0.810 372 L CB 1.211 43.230 42.059 -0.066 0.000 1.193 372 L HN 0.659 nan 8.230 nan 0.000 0.425 373 T N -0.516 114.032 114.554 -0.011 0.000 2.845 373 T HA 0.553 4.920 4.350 0.029 0.000 0.288 373 T C -0.074 174.637 174.700 0.018 0.000 0.980 373 T CA -0.526 61.610 62.100 0.060 0.000 1.071 373 T CB 0.896 69.800 68.868 0.060 0.000 0.941 373 T HN 0.070 nan 8.240 nan 0.000 0.487 374 F N 0.000 119.952 119.950 0.004 0.000 2.286 374 F HA 0.000 4.544 4.527 0.028 0.000 0.279 374 F CA 0.000 57.982 58.000 -0.029 0.000 1.383 374 F CB 0.000 38.895 39.000 -0.175 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574