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 3bto_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC 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 0.000 174.586 174.600 -0.023 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 T N 1.057 115.591 114.554 -0.034 0.000 3.086 2 T HA 0.687 5.055 4.350 0.030 0.000 0.250 2 T C 0.713 175.375 174.700 -0.063 0.000 1.074 2 T CA 0.599 62.658 62.100 -0.068 0.000 0.988 2 T CB 0.252 69.045 68.868 -0.126 0.000 0.988 2 T HN 0.818 nan 8.240 nan 0.000 0.530 3 A N 0.914 123.710 122.820 -0.040 0.000 2.540 3 A HA 0.511 4.849 4.320 0.030 0.000 0.239 3 A C 1.791 179.352 177.584 -0.038 0.000 1.061 3 A CA 0.338 52.354 52.037 -0.036 0.000 0.758 3 A CB -1.056 17.930 19.000 -0.024 0.000 0.991 3 A HN 1.402 nan 8.150 nan 0.000 0.502 4 G N 1.642 110.417 108.800 -0.041 0.000 2.212 4 G HA2 -0.252 3.726 3.960 0.030 0.000 0.266 4 G HA3 -0.252 3.726 3.960 0.030 0.000 0.266 4 G C 0.282 175.157 174.900 -0.042 0.000 0.978 4 G CA 0.996 46.073 45.100 -0.039 0.000 0.632 4 G HN 0.878 nan 8.290 nan 0.000 0.537 5 K N 0.098 120.467 120.400 -0.052 0.000 2.156 5 K HA 0.627 4.965 4.320 0.030 0.000 0.250 5 K C 0.276 176.834 176.600 -0.069 0.000 0.955 5 K CA -0.966 55.289 56.287 -0.054 0.000 0.855 5 K CB 2.668 35.135 32.500 -0.055 0.000 1.101 5 K HN 0.010 nan 8.250 nan 0.000 0.434 6 V N 3.348 123.229 119.914 -0.056 0.000 2.585 6 V HA 0.042 4.180 4.120 0.030 0.000 0.296 6 V C 0.410 176.454 176.094 -0.082 0.000 1.035 6 V CA 0.164 62.429 62.300 -0.058 0.000 1.084 6 V CB -0.027 31.778 31.823 -0.030 0.000 0.953 6 V HN 0.547 nan 8.190 nan 0.000 0.483 7 I N 5.608 126.106 120.570 -0.119 0.000 2.353 7 I HA 0.351 4.538 4.170 0.030 0.000 0.293 7 I C 0.320 176.392 176.117 -0.076 0.000 0.992 7 I CA -0.447 60.751 61.300 -0.171 0.000 1.268 7 I CB 1.145 38.899 38.000 -0.410 0.000 1.387 7 I HN 0.536 nan 8.210 nan 0.000 0.478 8 K N 6.117 126.493 120.400 -0.040 0.000 2.211 8 K HA 0.581 4.918 4.320 0.030 0.000 0.275 8 K C -0.761 175.872 176.600 0.055 0.000 1.024 8 K CA -0.459 55.842 56.287 0.024 0.000 0.887 8 K CB 1.398 33.917 32.500 0.033 0.000 1.084 8 K HN 0.799 nan 8.250 nan 0.000 0.463 9 C N 0.233 119.602 119.300 0.115 0.000 3.320 9 C HA 0.506 4.984 4.460 0.030 0.000 0.335 9 C C -1.503 173.604 174.990 0.195 0.000 1.430 9 C CA -1.354 57.773 59.018 0.181 0.000 1.271 9 C CB 1.304 29.218 27.740 0.290 0.000 1.609 9 C HN 0.555 nan 8.230 nan 0.000 0.457 10 K N 1.279 121.819 120.400 0.234 0.000 2.174 10 K HA 0.770 5.108 4.320 0.030 0.000 0.275 10 K C 0.034 176.838 176.600 0.339 0.000 1.015 10 K CA 0.346 56.797 56.287 0.274 0.000 0.933 10 K CB 1.501 34.200 32.500 0.332 0.000 1.025 10 K HN 1.211 nan 8.250 nan 0.000 0.463 11 A N 0.871 123.875 122.820 0.306 0.000 2.566 11 A HA 0.718 5.056 4.320 0.030 0.000 0.292 11 A C -1.331 176.429 177.584 0.294 0.000 1.112 11 A CA -0.746 51.491 52.037 0.333 0.000 0.707 11 A CB 1.650 20.697 19.000 0.079 0.000 1.302 11 A HN 0.582 nan 8.150 nan 0.000 0.409 12 A N 1.005 124.024 122.820 0.333 0.000 2.366 12 A HA 0.576 4.914 4.320 0.030 0.000 0.322 12 A C -0.406 177.253 177.584 0.126 0.000 1.397 12 A CA -0.282 51.824 52.037 0.114 0.000 0.984 12 A CB -0.424 18.497 19.000 -0.131 0.000 1.149 12 A HN 1.087 nan 8.150 nan 0.000 0.540 13 V N 3.425 123.349 119.914 0.017 0.000 2.481 13 V HA 0.282 4.420 4.120 0.030 0.000 0.286 13 V C -0.107 175.852 176.094 -0.225 0.000 1.042 13 V CA -0.457 61.700 62.300 -0.238 0.000 0.928 13 V CB 1.378 32.838 31.823 -0.604 0.000 0.986 13 V HN 0.754 nan 8.190 nan 0.000 0.462 14 L N 4.669 125.743 121.223 -0.249 0.000 2.272 14 L HA 0.417 4.774 4.340 0.030 0.000 0.284 14 L C 0.055 176.761 176.870 -0.274 0.000 1.045 14 L CA 0.276 54.959 54.840 -0.261 0.000 0.842 14 L CB 0.652 42.564 42.059 -0.244 0.000 1.224 14 L HN 0.731 nan 8.230 nan 0.000 0.430 15 W N 2.262 123.518 121.300 -0.072 0.000 2.523 15 W HA 0.161 4.840 4.660 0.031 0.000 0.278 15 W C 0.648 177.136 176.519 -0.051 0.000 1.236 15 W CA 0.020 57.342 57.345 -0.039 0.000 1.306 15 W CB 0.425 29.865 29.460 -0.034 0.000 1.101 15 W HN 0.407 nan 8.180 nan 0.000 0.577 16 E N -0.704 119.567 120.200 0.118 0.000 2.408 16 E HA 0.159 4.527 4.350 0.030 0.000 0.275 16 E C -0.967 175.600 176.600 -0.055 0.000 0.935 16 E CA -0.849 55.574 56.400 0.038 0.000 0.775 16 E CB 2.091 31.817 29.700 0.044 0.000 1.277 16 E HN -0.162 nan 8.360 nan 0.000 0.455 17 E N 1.114 121.282 120.200 -0.053 0.000 2.418 17 E HA -0.003 4.364 4.350 0.030 0.000 0.261 17 E C -0.607 175.939 176.600 -0.090 0.000 1.070 17 E CA 0.449 56.799 56.400 -0.083 0.000 0.931 17 E CB 0.343 30.012 29.700 -0.051 0.000 0.954 17 E HN 0.376 nan 8.360 nan 0.000 0.439 18 K N 0.573 120.905 120.400 -0.114 0.000 3.129 18 K HA -0.186 4.152 4.320 0.030 0.000 0.273 18 K C -0.729 175.804 176.600 -0.112 0.000 1.123 18 K CA 0.729 56.958 56.287 -0.098 0.000 0.800 18 K CB -0.702 31.766 32.500 -0.054 0.000 1.238 18 K HN 0.281 nan 8.250 nan 0.000 0.492 19 K N -0.320 119.977 120.400 -0.171 0.000 2.443 19 K HA 0.470 4.808 4.320 0.030 0.000 0.251 19 K C -2.670 173.767 176.600 -0.272 0.000 0.972 19 K CA -2.214 53.978 56.287 -0.159 0.000 0.833 19 K CB 1.438 33.875 32.500 -0.105 0.000 1.317 19 K HN -0.249 nan 8.250 nan 0.000 0.441 20 P HA 0.150 nan 4.420 nan 0.000 0.270 20 P C -0.358 176.776 177.300 -0.275 0.000 1.223 20 P CA -0.141 62.832 63.100 -0.212 0.000 0.785 20 P CB 0.207 31.860 31.700 -0.078 0.000 0.923 21 F N -0.153 119.686 119.950 -0.185 0.000 2.506 21 F HA 0.164 4.710 4.527 0.030 0.000 0.351 21 F C 1.532 177.280 175.800 -0.086 0.000 1.136 21 F CA 0.673 58.572 58.000 -0.169 0.000 1.298 21 F CB 0.284 39.127 39.000 -0.261 0.000 1.145 21 F HN 0.103 nan 8.300 nan 0.000 0.593 22 S N 4.016 119.811 115.700 0.158 0.000 2.498 22 S HA 0.460 4.947 4.470 0.030 0.000 0.324 22 S C -0.542 174.126 174.600 0.114 0.000 1.071 22 S CA -0.857 57.438 58.200 0.158 0.000 1.113 22 S CB -0.114 63.284 63.200 0.330 0.000 0.976 22 S HN 0.380 nan 8.310 nan 0.000 0.462 23 I N 6.370 126.964 120.570 0.041 0.000 2.406 23 I HA 0.249 4.437 4.170 0.030 0.000 0.293 23 I C 0.646 176.812 176.117 0.081 0.000 1.101 23 I CA 0.370 61.674 61.300 0.007 0.000 1.334 23 I CB -0.558 37.382 38.000 -0.101 0.000 1.421 23 I HN 0.756 nan 8.210 nan 0.000 0.513 24 E N 4.760 125.035 120.200 0.124 0.000 2.459 24 E HA 0.440 4.808 4.350 0.030 0.000 0.275 24 E C -0.983 175.704 176.600 0.145 0.000 0.987 24 E CA -1.007 55.478 56.400 0.142 0.000 0.828 24 E CB 1.636 31.452 29.700 0.194 0.000 1.428 24 E HN 0.418 nan 8.360 nan 0.000 0.457 25 E N 1.165 121.446 120.200 0.134 0.000 2.316 25 E HA 0.277 4.645 4.350 0.030 0.000 0.275 25 E C -0.514 176.166 176.600 0.133 0.000 1.029 25 E CA -0.588 55.890 56.400 0.129 0.000 0.871 25 E CB 1.083 30.846 29.700 0.106 0.000 1.022 25 E HN 0.414 nan 8.360 nan 0.000 0.418 26 V N 0.816 120.810 119.914 0.133 0.000 3.074 26 V HA 0.574 4.712 4.120 0.030 0.000 0.314 26 V C -0.810 175.368 176.094 0.139 0.000 1.117 26 V CA -0.959 61.422 62.300 0.136 0.000 1.014 26 V CB 1.902 33.798 31.823 0.121 0.000 1.057 26 V HN 0.716 nan 8.190 nan 0.000 0.438 27 E N 1.088 121.373 120.200 0.143 0.000 2.145 27 E HA 0.614 4.982 4.350 0.030 0.000 0.270 27 E C -1.389 175.287 176.600 0.127 0.000 0.906 27 E CA -0.717 55.746 56.400 0.106 0.000 0.761 27 E CB 2.272 32.015 29.700 0.072 0.000 1.116 27 E HN 0.605 nan 8.360 nan 0.000 0.408 28 V N 2.742 122.700 119.914 0.073 0.000 2.328 28 V HA 0.384 4.521 4.120 0.030 0.000 0.278 28 V C 0.387 176.444 176.094 -0.062 0.000 1.021 28 V CA -0.760 61.547 62.300 0.011 0.000 0.838 28 V CB 1.034 32.889 31.823 0.054 0.000 0.999 28 V HN 0.798 nan 8.190 nan 0.000 0.447 29 A N 8.462 131.229 122.820 -0.088 0.000 2.425 29 A HA 0.602 4.940 4.320 0.030 0.000 0.242 29 A C -2.061 175.474 177.584 -0.081 0.000 1.077 29 A CA -1.024 50.969 52.037 -0.072 0.000 0.781 29 A CB -0.192 18.770 19.000 -0.064 0.000 1.020 29 A HN 0.653 nan 8.150 nan 0.000 0.494 30 P HA 0.178 nan 4.420 nan 0.000 0.269 30 P C -2.647 174.618 177.300 -0.058 0.000 1.215 30 P CA -1.092 61.971 63.100 -0.062 0.000 0.780 30 P CB -0.497 31.172 31.700 -0.053 0.000 0.898 31 P HA 0.106 nan 4.420 nan 0.000 0.268 31 P C -0.063 177.208 177.300 -0.049 0.000 1.204 31 P CA 0.333 63.404 63.100 -0.048 0.000 0.768 31 P CB 0.735 32.411 31.700 -0.040 0.000 0.842 32 K N 1.518 121.890 120.400 -0.046 0.000 2.362 32 K HA 0.532 4.870 4.320 0.030 0.000 0.245 32 K C 0.481 177.050 176.600 -0.052 0.000 1.040 32 K CA -0.829 55.432 56.287 -0.043 0.000 0.961 32 K CB 0.336 32.818 32.500 -0.031 0.000 1.252 32 K HN 0.469 nan 8.250 nan 0.000 0.503 33 A N 1.378 124.165 122.820 -0.055 0.000 2.565 33 A HA -0.037 4.301 4.320 0.030 0.000 0.237 33 A C -0.040 177.513 177.584 -0.052 0.000 1.053 33 A CA 0.368 52.331 52.037 -0.123 0.000 0.755 33 A CB -0.514 18.447 19.000 -0.065 0.000 0.980 33 A HN 0.889 nan 8.150 nan 0.000 0.506 34 H N -0.241 118.813 119.070 -0.027 0.000 2.899 34 H HA -0.125 4.448 4.556 0.028 0.000 0.282 34 H C -0.077 175.232 175.328 -0.033 0.000 1.198 34 H CA 1.592 57.624 56.048 -0.028 0.000 1.140 34 H CB -1.514 28.230 29.762 -0.029 0.000 1.317 34 H HN 0.904 nan 8.280 nan 0.000 0.375 35 E N -0.199 120.009 120.200 0.013 0.000 2.299 35 E HA 0.700 5.068 4.350 0.030 0.000 0.265 35 E C -0.306 176.286 176.600 -0.013 0.000 0.911 35 E CA -1.048 55.351 56.400 -0.001 0.000 0.789 35 E CB 3.039 32.726 29.700 -0.022 0.000 1.246 35 E HN -0.034 nan 8.360 nan 0.000 0.427 36 V N 1.617 121.526 119.914 -0.008 0.000 2.623 36 V HA 0.380 4.517 4.120 0.030 0.000 0.304 36 V C -0.612 175.483 176.094 0.001 0.000 1.054 36 V CA -0.783 61.514 62.300 -0.005 0.000 0.882 36 V CB 1.819 33.642 31.823 0.000 0.000 1.002 36 V HN 0.547 nan 8.190 nan 0.000 0.424 37 R N 4.638 125.143 120.500 0.008 0.000 2.294 37 R HA 0.736 5.093 4.340 0.030 0.000 0.319 37 R C -1.240 175.095 176.300 0.058 0.000 0.984 37 R CA -0.430 55.690 56.100 0.033 0.000 0.861 37 R CB 0.970 31.286 30.300 0.026 0.000 1.104 37 R HN 0.724 nan 8.270 nan 0.000 0.451 38 I N 3.856 124.459 120.570 0.056 0.000 2.404 38 I HA 0.271 4.459 4.170 0.030 0.000 0.293 38 I C -0.134 175.936 176.117 -0.078 0.000 0.992 38 I CA -0.848 60.450 61.300 -0.004 0.000 1.149 38 I CB 1.941 39.914 38.000 -0.044 0.000 1.315 38 I HN 0.468 nan 8.210 nan 0.000 0.446 39 K N 6.329 126.616 120.400 -0.189 0.000 2.310 39 K HA 0.314 4.652 4.320 0.030 0.000 0.290 39 K C -0.376 175.921 176.600 -0.506 0.000 1.077 39 K CA -0.681 55.264 56.287 -0.570 0.000 0.922 39 K CB 0.656 32.904 32.500 -0.420 0.000 1.057 39 K HN 0.452 nan 8.250 nan 0.000 0.479 40 M N 4.367 123.533 119.600 -0.723 0.000 2.239 40 M HA -0.003 4.495 4.480 0.030 0.000 0.348 40 M C 0.205 176.153 176.300 -0.588 0.000 1.239 40 M CA 0.345 55.189 55.300 -0.761 0.000 1.114 40 M CB 1.408 33.164 32.600 -1.407 0.000 1.641 40 M HN 0.542 nan 8.290 nan 0.000 0.453 41 V N 2.688 122.462 119.914 -0.233 0.000 2.908 41 V HA 0.540 4.678 4.120 0.030 0.000 0.240 41 V C 0.286 176.507 176.094 0.212 0.000 1.117 41 V CA 0.836 63.135 62.300 -0.001 0.000 1.133 41 V CB 0.196 32.005 31.823 -0.023 0.000 0.857 41 V HN 0.908 nan 8.190 nan 0.000 0.478 42 A N -1.084 121.854 122.820 0.197 0.000 2.594 42 A HA 0.749 5.086 4.320 0.030 0.000 0.295 42 A C -0.731 177.001 177.584 0.247 0.000 1.071 42 A CA -0.048 52.139 52.037 0.250 0.000 0.685 42 A CB 2.092 21.157 19.000 0.108 0.000 1.285 42 A HN 0.034 nan 8.150 nan 0.000 0.405 43 T N -0.108 114.597 114.554 0.252 0.000 2.982 43 T HA 0.643 5.011 4.350 0.030 0.000 0.321 43 T C -0.037 174.760 174.700 0.162 0.000 1.229 43 T CA 0.350 62.592 62.100 0.236 0.000 1.044 43 T CB 1.298 70.418 68.868 0.420 0.000 1.184 43 T HN 1.782 nan 8.240 nan 0.000 0.477 44 G N 2.629 111.493 108.800 0.107 0.000 2.437 44 G HA2 0.660 4.637 3.960 0.030 0.000 0.319 44 G HA3 0.660 4.637 3.960 0.030 0.000 0.319 44 G C -0.493 174.446 174.900 0.066 0.000 1.158 44 G CA -0.763 44.367 45.100 0.050 0.000 0.899 44 G HN 0.847 nan 8.290 nan 0.000 0.502 45 I N 1.179 121.727 120.570 -0.037 0.000 2.291 45 I HA 0.176 4.364 4.170 0.030 0.000 0.290 45 I C 0.435 176.480 176.117 -0.120 0.000 1.050 45 I CA -0.392 60.826 61.300 -0.136 0.000 1.245 45 I CB 0.793 38.504 38.000 -0.482 0.000 1.405 45 I HN 0.352 nan 8.210 nan 0.000 0.478 46 C N 6.369 125.663 119.300 -0.010 0.000 2.370 46 C HA 0.347 4.825 4.460 0.030 0.000 0.354 46 C C 2.053 177.066 174.990 0.039 0.000 1.218 46 C CA -0.613 58.427 59.018 0.037 0.000 2.154 46 C CB 1.250 29.049 27.740 0.099 0.000 2.391 46 C HN 0.945 nan 8.230 nan 0.000 0.540 47 R N 2.328 122.809 120.500 -0.031 0.000 2.159 47 R HA -0.070 4.287 4.340 0.030 0.000 0.237 47 R C 2.115 178.235 176.300 -0.299 0.000 1.131 47 R CA 2.362 58.366 56.100 -0.161 0.000 0.982 47 R CB -0.664 29.523 30.300 -0.189 0.000 0.868 47 R HN 0.850 nan 8.270 nan 0.000 0.453 48 S N 0.624 116.264 115.700 -0.101 0.000 2.399 48 S HA -0.099 4.389 4.470 0.030 0.000 0.231 48 S C 1.091 175.780 174.600 0.148 0.000 1.022 48 S CA 1.333 59.527 58.200 -0.010 0.000 0.983 48 S CB -0.213 62.981 63.200 -0.010 0.000 0.803 48 S HN 0.446 nan 8.310 nan 0.000 0.480 49 D N 1.067 121.654 120.400 0.312 0.000 2.183 49 D HA -0.089 4.569 4.640 0.030 0.000 0.203 49 D C 1.583 178.155 176.300 0.452 0.000 0.969 49 D CA 0.932 55.166 54.000 0.391 0.000 0.842 49 D CB -0.335 40.872 40.800 0.678 0.000 0.957 49 D HN 0.372 nan 8.370 nan 0.000 0.484 50 D N 0.045 120.735 120.400 0.483 0.000 2.144 50 D HA -0.174 4.483 4.640 0.030 0.000 0.199 50 D C 1.825 178.270 176.300 0.241 0.000 0.984 50 D CA 1.014 55.270 54.000 0.425 0.000 0.834 50 D CB 0.087 41.081 40.800 0.324 0.000 0.955 50 D HN 0.110 nan 8.370 nan 0.000 0.465 51 H N -0.578 118.584 119.070 0.153 0.000 2.422 51 H HA -0.048 4.525 4.556 0.029 0.000 0.298 51 H C 2.250 177.593 175.328 0.024 0.000 1.098 51 H CA 0.892 56.986 56.048 0.078 0.000 1.315 51 H CB -0.484 29.321 29.762 0.071 0.000 1.382 51 H HN 0.138 nan 8.280 nan 0.000 0.523 52 V N 0.169 120.149 119.914 0.110 0.000 2.358 52 V HA -0.181 3.957 4.120 0.030 0.000 0.246 52 V C 2.656 178.714 176.094 -0.061 0.000 1.047 52 V CA 1.264 63.537 62.300 -0.044 0.000 1.035 52 V CB -0.607 31.064 31.823 -0.254 0.000 0.658 52 V HN 0.208 nan 8.190 nan 0.000 0.452 53 V N 1.056 120.933 119.914 -0.061 0.000 2.343 53 V HA -0.195 3.943 4.120 0.030 0.000 0.247 53 V C 2.528 178.580 176.094 -0.070 0.000 1.051 53 V CA 2.229 64.438 62.300 -0.152 0.000 1.036 53 V CB -0.822 30.863 31.823 -0.230 0.000 0.654 53 V HN 0.747 nan 8.190 nan 0.000 0.451 54 S N -0.250 115.461 115.700 0.017 0.000 2.527 54 S HA 0.241 4.729 4.470 0.030 0.000 0.222 54 S C 1.697 176.302 174.600 0.008 0.000 0.985 54 S CA 0.767 58.982 58.200 0.025 0.000 0.921 54 S CB 0.456 63.706 63.200 0.084 0.000 0.772 54 S HN 1.201 nan 8.310 nan 0.000 0.529 55 G N 0.353 109.154 108.800 0.002 0.000 2.157 55 G HA2 -0.290 3.688 3.960 0.030 0.000 0.248 55 G HA3 -0.290 3.688 3.960 0.030 0.000 0.248 55 G C 0.718 175.609 174.900 -0.015 0.000 0.979 55 G CA 0.561 45.655 45.100 -0.011 0.000 0.650 55 G HN 0.490 nan 8.290 nan 0.000 0.529 56 T N -0.595 113.950 114.554 -0.015 0.000 2.777 56 T HA 0.109 4.477 4.350 0.030 0.000 0.266 56 T C 0.866 175.514 174.700 -0.087 0.000 1.040 56 T CA 1.501 63.539 62.100 -0.102 0.000 1.141 56 T CB 0.052 68.756 68.868 -0.274 0.000 0.868 56 T HN 0.477 nan 8.240 nan 0.000 0.444 57 L N 2.470 123.693 121.223 0.000 0.000 2.294 57 L HA 0.502 4.860 4.340 0.030 0.000 0.283 57 L C -0.860 176.036 176.870 0.043 0.000 1.015 57 L CA -0.768 54.099 54.840 0.044 0.000 0.831 57 L CB 1.019 43.162 42.059 0.141 0.000 1.217 57 L HN -0.156 nan 8.230 nan 0.000 0.420 58 V N 4.702 124.634 119.914 0.030 0.000 2.461 58 V HA 0.583 4.721 4.120 0.030 0.000 0.275 58 V C 0.414 176.532 176.094 0.040 0.000 1.047 58 V CA -0.041 62.269 62.300 0.017 0.000 0.955 58 V CB 1.107 32.932 31.823 0.003 0.000 0.988 58 V HN 0.894 nan 8.190 nan 0.000 0.471 59 T N 6.104 120.668 114.554 0.017 0.000 2.894 59 T HA 0.510 4.878 4.350 0.030 0.000 0.309 59 T C -2.941 171.714 174.700 -0.075 0.000 1.208 59 T CA -1.334 60.782 62.100 0.027 0.000 1.016 59 T CB 2.165 71.132 68.868 0.165 0.000 1.192 59 T HN 0.416 nan 8.240 nan 0.000 0.491 60 P HA 0.313 nan 4.420 nan 0.000 0.264 60 P C -0.818 176.286 177.300 -0.326 0.000 1.193 60 P CA -0.091 62.764 63.100 -0.408 0.000 0.763 60 P CB 0.285 31.437 31.700 -0.914 0.000 0.810 61 L N 4.933 126.088 121.223 -0.115 0.000 2.322 61 L HA 0.556 4.914 4.340 0.030 0.000 0.269 61 L C -1.858 175.146 176.870 0.223 0.000 1.012 61 L CA -2.308 52.559 54.840 0.044 0.000 0.815 61 L CB 1.559 43.627 42.059 0.016 0.000 1.295 61 L HN 0.252 nan 8.230 nan 0.000 0.438 62 P HA 0.220 nan 4.420 nan 0.000 0.274 62 P C -1.040 176.276 177.300 0.026 0.000 1.246 62 P CA -0.181 62.931 63.100 0.020 0.000 0.795 62 P CB 2.220 33.819 31.700 -0.170 0.000 1.006 63 V N 1.528 121.366 119.914 -0.125 0.000 3.147 63 V HA 0.410 4.548 4.120 0.030 0.000 0.306 63 V C -0.921 175.071 176.094 -0.170 0.000 1.209 63 V CA -1.084 61.173 62.300 -0.071 0.000 1.023 63 V CB 2.271 34.076 31.823 -0.031 0.000 1.059 63 V HN 0.341 nan 8.190 nan 0.000 0.435 64 I N 5.140 125.595 120.570 -0.192 0.000 2.291 64 I HA 0.581 4.768 4.170 0.030 0.000 0.290 64 I C 0.782 176.855 176.117 -0.072 0.000 1.050 64 I CA 0.044 61.220 61.300 -0.207 0.000 1.245 64 I CB 1.219 38.887 38.000 -0.554 0.000 1.405 64 I HN 0.831 nan 8.210 nan 0.000 0.478 65 A N 4.922 127.713 122.820 -0.049 0.000 2.445 65 A HA 0.857 5.195 4.320 0.030 0.000 0.270 65 A C 0.610 177.845 177.584 -0.582 0.000 1.495 65 A CA 0.140 52.023 52.037 -0.256 0.000 0.840 65 A CB -0.173 18.666 19.000 -0.269 0.000 1.472 65 A HN 0.973 nan 8.150 nan 0.000 0.541 66 G N -1.755 106.477 108.800 -0.947 0.000 3.190 66 G HA2 0.209 4.187 3.960 0.030 0.000 0.686 66 G HA3 0.209 4.187 3.960 0.030 0.000 0.686 66 G C -0.263 174.567 174.900 -0.116 0.000 1.033 66 G CA 0.371 44.747 45.100 -1.207 0.000 0.797 66 G HN 2.212 nan 8.290 nan 0.000 0.567 67 H N 0.179 119.175 119.070 -0.123 0.000 3.726 67 H HA 0.303 4.876 4.556 0.028 0.000 0.262 67 H C 0.166 175.528 175.328 0.056 0.000 1.181 67 H CA 0.446 56.476 56.048 -0.030 0.000 1.143 67 H CB 0.695 30.351 29.762 -0.176 0.000 1.627 67 H HN 0.607 nan 8.280 nan 0.000 0.750 68 E N 1.516 121.490 120.200 -0.376 0.000 2.183 68 E HA 0.634 5.002 4.350 0.030 0.000 0.250 68 E C -1.093 175.497 176.600 -0.017 0.000 0.901 68 E CA -0.524 55.784 56.400 -0.154 0.000 0.741 68 E CB 0.756 30.313 29.700 -0.238 0.000 1.182 68 E HN 0.505 nan 8.360 nan 0.000 0.425 69 A N 2.600 125.437 122.820 0.029 0.000 2.557 69 A HA 0.944 5.282 4.320 0.030 0.000 0.292 69 A C -1.607 175.992 177.584 0.025 0.000 1.139 69 A CA -0.211 51.852 52.037 0.043 0.000 0.665 69 A CB 1.580 20.606 19.000 0.043 0.000 1.285 69 A HN 0.588 nan 8.150 nan 0.000 0.433 70 A N -1.175 121.651 122.820 0.010 0.000 2.574 70 A HA 0.934 5.272 4.320 0.030 0.000 0.297 70 A C -0.160 177.394 177.584 -0.049 0.000 1.062 70 A CA 0.169 52.198 52.037 -0.013 0.000 0.686 70 A CB 1.272 20.267 19.000 -0.008 0.000 1.285 70 A HN 2.547 nan 8.150 nan 0.000 0.403 71 G N -0.424 108.339 108.800 -0.061 0.000 2.706 71 G HA2 0.622 4.599 3.960 0.030 0.000 0.307 71 G HA3 0.622 4.599 3.960 0.030 0.000 0.307 71 G C -1.697 173.160 174.900 -0.072 0.000 1.307 71 G CA -0.523 44.515 45.100 -0.102 0.000 0.790 71 G HN 0.798 nan 8.290 nan 0.000 0.503 72 I N 0.489 121.007 120.570 -0.087 0.000 2.465 72 I HA 0.344 4.532 4.170 0.030 0.000 0.291 72 I C -0.048 176.046 176.117 -0.039 0.000 1.014 72 I CA -1.002 60.267 61.300 -0.052 0.000 1.093 72 I CB 2.349 40.322 38.000 -0.045 0.000 1.267 72 I HN 0.154 nan 8.210 nan 0.000 0.431 73 V N 6.064 125.967 119.914 -0.017 0.000 2.493 73 V HA -0.034 4.104 4.120 0.030 0.000 0.292 73 V C 1.324 177.429 176.094 0.018 0.000 1.016 73 V CA 0.360 62.659 62.300 -0.001 0.000 1.097 73 V CB 0.737 32.560 31.823 -0.001 0.000 0.947 73 V HN 0.860 nan 8.190 nan 0.000 0.479 74 E N 3.596 123.824 120.200 0.046 0.000 2.140 74 E HA 0.007 4.374 4.350 0.030 0.000 0.191 74 E C 0.647 177.270 176.600 0.038 0.000 0.973 74 E CA 1.100 57.546 56.400 0.077 0.000 0.829 74 E CB 0.736 30.550 29.700 0.190 0.000 0.781 74 E HN 0.850 nan 8.360 nan 0.000 0.466 75 S N -0.325 115.388 115.700 0.021 0.000 2.595 75 S HA 0.528 5.016 4.470 0.030 0.000 0.270 75 S C -0.483 174.112 174.600 -0.008 0.000 1.145 75 S CA -0.869 57.331 58.200 0.000 0.000 0.825 75 S CB 0.809 64.002 63.200 -0.012 0.000 1.107 75 S HN 0.256 nan 8.310 nan 0.000 0.461 76 I N -0.722 119.836 120.570 -0.020 0.000 2.646 76 I HA 0.933 5.121 4.170 0.030 0.000 0.299 76 I C 0.394 176.483 176.117 -0.048 0.000 1.036 76 I CA -1.036 60.245 61.300 -0.030 0.000 1.074 76 I CB 1.601 39.583 38.000 -0.030 0.000 1.258 76 I HN 0.872 nan 8.210 nan 0.000 0.430 77 G N 2.578 111.340 108.800 -0.063 0.000 2.580 77 G HA2 0.283 4.261 3.960 0.030 0.000 0.278 77 G HA3 0.283 4.261 3.960 0.030 0.000 0.278 77 G C -0.610 174.210 174.900 -0.133 0.000 1.212 77 G CA -0.547 44.500 45.100 -0.088 0.000 0.939 77 G HN 0.867 nan 8.290 nan 0.000 0.513 78 E N -0.936 119.174 120.200 -0.150 0.000 2.452 78 E HA 0.347 4.715 4.350 0.030 0.000 0.261 78 E C 1.410 177.800 176.600 -0.351 0.000 0.987 78 E CA 1.500 57.792 56.400 -0.180 0.000 0.926 78 E CB 0.184 29.801 29.700 -0.139 0.000 0.934 78 E HN 1.030 nan 8.360 nan 0.000 0.452 79 G N 2.457 111.088 108.800 -0.281 0.000 2.225 79 G HA2 -0.283 3.695 3.960 0.030 0.000 0.254 79 G HA3 -0.283 3.695 3.960 0.030 0.000 0.254 79 G C 0.216 174.976 174.900 -0.233 0.000 0.988 79 G CA 0.075 44.962 45.100 -0.354 0.000 0.625 79 G HN 0.557 nan 8.290 nan 0.000 0.527 80 V N 2.044 121.844 119.914 -0.190 0.000 2.599 80 V HA 0.413 4.551 4.120 0.030 0.000 0.300 80 V C 1.714 177.807 176.094 -0.001 0.000 1.034 80 V CA 1.670 63.950 62.300 -0.033 0.000 1.115 80 V CB 1.280 33.082 31.823 -0.035 0.000 0.934 80 V HN 0.852 nan 8.190 nan 0.000 0.485 81 T N -1.399 113.177 114.554 0.035 0.000 2.958 81 T HA -0.024 4.344 4.350 0.030 0.000 0.256 81 T C 1.279 175.990 174.700 0.018 0.000 0.983 81 T CA 0.510 62.625 62.100 0.024 0.000 0.924 81 T CB 0.168 69.056 68.868 0.034 0.000 1.136 81 T HN 0.708 nan 8.240 nan 0.000 0.506 82 T N 0.850 115.417 114.554 0.021 0.000 3.060 82 T HA 0.469 4.837 4.350 0.030 0.000 0.249 82 T C 0.511 175.216 174.700 0.009 0.000 1.079 82 T CA 0.320 62.429 62.100 0.015 0.000 1.013 82 T CB -0.290 68.588 68.868 0.016 0.000 0.975 82 T HN 0.666 nan 8.240 nan 0.000 0.518 83 V N -2.397 117.521 119.914 0.007 0.000 3.147 83 V HA 0.854 4.992 4.120 0.030 0.000 0.306 83 V C -1.331 174.762 176.094 -0.001 0.000 1.209 83 V CA -1.676 60.626 62.300 0.003 0.000 1.023 83 V CB 2.150 33.974 31.823 0.001 0.000 1.059 83 V HN 0.171 nan 8.190 nan 0.000 0.435 84 R N 1.307 121.805 120.500 -0.002 0.000 2.808 84 R HA 0.708 5.065 4.340 0.030 0.000 0.272 84 R C -3.022 173.276 176.300 -0.003 0.000 0.995 84 R CA -2.080 54.018 56.100 -0.004 0.000 0.917 84 R CB 2.667 32.965 30.300 -0.003 0.000 1.217 84 R HN 0.563 nan 8.270 nan 0.000 0.471 85 P HA 0.013 nan 4.420 nan 0.000 0.262 85 P C 0.337 177.638 177.300 0.002 0.000 1.182 85 P CA 1.154 64.255 63.100 0.001 0.000 0.761 85 P CB 0.588 32.289 31.700 0.001 0.000 0.795 86 G N 1.914 110.716 108.800 0.003 0.000 2.213 86 G HA2 -0.189 3.789 3.960 0.030 0.000 0.236 86 G HA3 -0.189 3.789 3.960 0.030 0.000 0.236 86 G C 0.012 174.911 174.900 -0.002 0.000 0.991 86 G CA -0.299 44.801 45.100 0.001 0.000 0.629 86 G HN 0.497 nan 8.290 nan 0.000 0.517 87 D N 1.392 121.790 120.400 -0.003 0.000 2.399 87 D HA 0.415 5.073 4.640 0.030 0.000 0.241 87 D C 0.775 177.070 176.300 -0.008 0.000 1.133 87 D CA 0.291 54.289 54.000 -0.004 0.000 0.890 87 D CB 0.659 41.457 40.800 -0.002 0.000 1.201 87 D HN 0.347 nan 8.370 nan 0.000 0.432 88 K N 0.511 120.907 120.400 -0.006 0.000 2.249 88 K HA 0.456 4.794 4.320 0.030 0.000 0.280 88 K C -0.262 176.333 176.600 -0.008 0.000 1.033 88 K CA -0.653 55.629 56.287 -0.010 0.000 0.946 88 K CB 1.230 33.727 32.500 -0.005 0.000 1.005 88 K HN 0.270 nan 8.250 nan 0.000 0.469 89 V N -0.284 119.622 119.914 -0.014 0.000 3.147 89 V HA 0.612 4.749 4.120 0.030 0.000 0.306 89 V C -0.848 175.240 176.094 -0.010 0.000 1.209 89 V CA -1.119 61.175 62.300 -0.010 0.000 1.023 89 V CB 1.824 33.640 31.823 -0.012 0.000 1.059 89 V HN 0.649 nan 8.190 nan 0.000 0.435 90 I N 2.787 123.356 120.570 -0.002 0.000 2.439 90 I HA 0.510 4.697 4.170 0.030 0.000 0.285 90 I C -2.599 173.517 176.117 -0.002 0.000 1.021 90 I CA -2.117 59.186 61.300 0.005 0.000 1.091 90 I CB 2.855 40.870 38.000 0.025 0.000 1.242 90 I HN 0.527 nan 8.210 nan 0.000 0.439 91 P HA 0.127 nan 4.420 nan 0.000 0.267 91 P C -1.019 176.262 177.300 -0.031 0.000 1.200 91 P CA 0.023 63.121 63.100 -0.003 0.000 0.772 91 P CB 0.473 32.187 31.700 0.023 0.000 0.855 92 L N 3.707 124.881 121.223 -0.080 0.000 2.294 92 L HA 0.356 4.714 4.340 0.030 0.000 0.283 92 L C 1.333 178.069 176.870 -0.223 0.000 1.015 92 L CA -0.650 54.051 54.840 -0.231 0.000 0.831 92 L CB 0.618 42.542 42.059 -0.224 0.000 1.217 92 L HN 0.405 nan 8.230 nan 0.000 0.420 93 F N 0.086 119.891 119.950 -0.243 0.000 2.502 93 F HA 0.090 4.641 4.527 0.039 0.000 0.298 93 F C 0.748 176.426 175.800 -0.203 0.000 1.111 93 F CA -0.061 57.813 58.000 -0.209 0.000 1.445 93 F CB -0.349 38.533 39.000 -0.196 0.000 1.081 93 F HN 0.245 nan 8.300 nan 0.000 0.558 94 T N 4.408 118.490 114.554 -0.787 0.000 2.756 94 T HA 0.361 4.729 4.350 0.030 0.000 0.290 94 T C -2.510 172.002 174.700 -0.313 0.000 0.985 94 T CA -1.525 60.318 62.100 -0.429 0.000 0.955 94 T CB 1.669 70.259 68.868 -0.465 0.000 0.930 94 T HN -0.108 nan 8.240 nan 0.000 0.451 95 P HA 0.198 nan 4.420 nan 0.000 0.274 95 P C -0.767 176.469 177.300 -0.107 0.000 1.256 95 P CA -0.557 62.458 63.100 -0.141 0.000 0.795 95 P CB 0.710 32.340 31.700 -0.117 0.000 1.038 96 Q N 0.276 120.030 119.800 -0.075 0.000 2.891 96 Q HA 0.233 4.591 4.340 0.030 0.000 0.242 96 Q C 0.738 176.714 176.000 -0.040 0.000 0.959 96 Q CA -0.455 55.323 55.803 -0.042 0.000 0.707 96 Q CB 0.070 28.800 28.738 -0.012 0.000 1.283 96 Q HN 0.625 nan 8.270 nan 0.000 0.480 97 C N 0.777 120.047 119.300 -0.050 0.000 2.432 97 C HA 0.284 4.761 4.460 0.030 0.000 0.280 97 C C 1.698 176.666 174.990 -0.036 0.000 1.353 97 C CA 0.904 59.892 59.018 -0.051 0.000 1.766 97 C CB -1.072 26.629 27.740 -0.064 0.000 1.924 97 C HN 1.044 nan 8.230 nan 0.000 0.509 98 G N 0.609 109.396 108.800 -0.022 0.000 2.184 98 G HA2 -0.317 3.661 3.960 0.030 0.000 0.264 98 G HA3 -0.317 3.661 3.960 0.030 0.000 0.264 98 G C 0.856 175.749 174.900 -0.011 0.000 0.975 98 G CA 0.920 46.014 45.100 -0.010 0.000 0.642 98 G HN 0.652 nan 8.290 nan 0.000 0.536 99 K N -0.662 119.726 120.400 -0.021 0.000 2.425 99 K HA 0.277 4.615 4.320 0.030 0.000 0.201 99 K C 1.708 178.298 176.600 -0.016 0.000 1.128 99 K CA 0.431 56.706 56.287 -0.020 0.000 1.000 99 K CB 0.532 33.013 32.500 -0.033 0.000 0.961 99 K HN 0.678 nan 8.250 nan 0.000 0.555 100 C N -0.077 119.212 119.300 -0.019 0.000 2.470 100 C HA 0.359 4.836 4.460 0.030 0.000 0.350 100 C C 1.763 176.756 174.990 0.005 0.000 1.341 100 C CA -0.790 58.218 59.018 -0.017 0.000 2.440 100 C CB 1.118 28.837 27.740 -0.035 0.000 2.295 100 C HN 0.428 nan 8.230 nan 0.000 0.645 101 R N 0.123 120.627 120.500 0.008 0.000 2.148 101 R HA -0.035 4.323 4.340 0.030 0.000 0.227 101 R C 1.733 178.070 176.300 0.062 0.000 1.103 101 R CA 1.621 57.742 56.100 0.035 0.000 0.983 101 R CB -0.237 30.081 30.300 0.029 0.000 0.874 101 R HN 0.789 nan 8.270 nan 0.000 0.451 102 V N -0.445 119.490 119.914 0.034 0.000 2.323 102 V HA -0.266 3.872 4.120 0.030 0.000 0.244 102 V C 2.386 178.526 176.094 0.077 0.000 1.041 102 V CA 1.508 63.835 62.300 0.046 0.000 1.025 102 V CB -0.364 31.466 31.823 0.013 0.000 0.656 102 V HN 0.499 nan 8.190 nan 0.000 0.451 103 C N -0.098 119.227 119.300 0.042 0.000 2.422 103 C HA -0.133 4.345 4.460 0.030 0.000 0.279 103 C C 2.638 177.664 174.990 0.060 0.000 1.305 103 C CA 0.971 60.016 59.018 0.044 0.000 1.757 103 C CB -0.997 26.751 27.740 0.013 0.000 1.962 103 C HN 0.512 nan 8.230 nan 0.000 0.499 104 K N -0.773 119.663 120.400 0.061 0.000 2.418 104 K HA -0.018 4.320 4.320 0.030 0.000 0.195 104 K C 0.823 177.469 176.600 0.076 0.000 1.035 104 K CA 0.142 56.461 56.287 0.053 0.000 1.003 104 K CB -0.116 32.405 32.500 0.036 0.000 0.793 104 K HN 0.609 nan 8.250 nan 0.000 0.494 105 H N 1.098 120.178 119.070 0.017 0.000 2.582 105 H HA 0.056 4.628 4.556 0.027 0.000 0.345 105 H C -1.970 173.373 175.328 0.025 0.000 1.104 105 H CA -1.844 54.216 56.048 0.020 0.000 1.390 105 H CB 1.656 31.432 29.762 0.023 0.000 1.461 105 H HN -0.146 nan 8.280 nan 0.000 0.551 106 P HA -0.110 nan 4.420 nan 0.000 0.218 106 P C 0.581 177.964 177.300 0.138 0.000 1.148 106 P CA 1.189 64.280 63.100 -0.015 0.000 0.822 106 P CB 0.532 32.166 31.700 -0.111 0.000 0.784 107 E N -1.132 119.298 120.200 0.382 0.000 2.489 107 E HA 0.187 4.555 4.350 0.030 0.000 0.204 107 E C 1.222 177.924 176.600 0.170 0.000 1.006 107 E CA 0.099 56.648 56.400 0.248 0.000 0.936 107 E CB 0.044 29.879 29.700 0.225 0.000 1.002 107 E HN 0.119 nan 8.360 nan 0.000 0.488 108 G N 2.422 111.342 108.800 0.199 0.000 2.415 108 G HA2 0.197 4.174 3.960 0.030 0.000 0.269 108 G HA3 0.197 4.174 3.960 0.030 0.000 0.269 108 G C 0.550 175.512 174.900 0.103 0.000 1.209 108 G CA -0.329 44.806 45.100 0.058 0.000 0.835 108 G HN 0.117 nan 8.290 nan 0.000 0.534 109 N N 0.665 119.433 118.700 0.114 0.000 2.118 109 N HA 0.025 4.783 4.740 0.030 0.000 0.226 109 N C -0.249 175.369 175.510 0.181 0.000 1.305 109 N CA -0.458 52.677 53.050 0.142 0.000 0.890 109 N CB 0.349 38.936 38.487 0.167 0.000 1.118 109 N HN 0.281 nan 8.380 nan 0.000 0.511 110 F N 3.253 123.203 119.950 -0.001 0.000 2.626 110 F HA 0.345 4.888 4.527 0.026 0.000 0.353 110 F C 0.521 176.309 175.800 -0.021 0.000 1.230 110 F CA -1.718 56.275 58.000 -0.012 0.000 1.298 110 F CB -0.780 38.212 39.000 -0.013 0.000 1.670 110 F HN 0.097 nan 8.300 nan 0.000 0.633 111 C N 4.988 124.207 119.300 -0.134 0.000 2.502 111 C HA -0.059 4.418 4.460 0.030 0.000 0.404 111 C C 2.004 176.808 174.990 -0.310 0.000 1.409 111 C CA -0.145 58.771 59.018 -0.170 0.000 1.648 111 C CB -0.696 26.967 27.740 -0.129 0.000 2.571 111 C HN 0.851 nan 8.230 nan 0.000 0.601 112 L N 4.521 125.617 121.223 -0.212 0.000 2.551 112 L HA -0.006 4.352 4.340 0.030 0.000 0.228 112 L C 2.082 178.833 176.870 -0.199 0.000 1.153 112 L CA 0.895 55.604 54.840 -0.219 0.000 0.851 112 L CB -0.468 41.516 42.059 -0.125 0.000 0.959 112 L HN 0.687 nan 8.230 nan 0.000 0.451 113 K N 0.762 121.054 120.400 -0.180 0.000 2.458 113 K HA 0.059 4.396 4.320 0.030 0.000 0.194 113 K C 0.240 176.738 176.600 -0.171 0.000 1.024 113 K CA -0.106 56.092 56.287 -0.148 0.000 1.108 113 K CB -0.723 31.709 32.500 -0.114 0.000 0.846 113 K HN 0.508 nan 8.250 nan 0.000 0.518 114 N N 0.660 119.203 118.700 -0.261 0.000 2.344 114 N HA -0.106 4.651 4.740 0.030 0.000 0.236 114 N C 0.048 175.466 175.510 -0.153 0.000 1.279 114 N CA 0.103 53.006 53.050 -0.245 0.000 0.882 114 N CB 0.483 38.703 38.487 -0.445 0.000 1.110 114 N HN -0.198 nan 8.380 nan 0.000 0.436 115 D N 0.048 120.397 120.400 -0.085 0.000 2.559 115 D HA 0.219 4.876 4.640 0.030 0.000 0.234 115 D C 0.290 176.590 176.300 0.001 0.000 1.226 115 D CA -0.160 53.818 54.000 -0.037 0.000 0.830 115 D CB -0.038 40.748 40.800 -0.023 0.000 1.028 115 D HN 0.552 nan 8.370 nan 0.000 0.492 116 L N -0.684 120.561 121.223 0.036 0.000 2.269 116 L HA 0.154 4.511 4.340 0.030 0.000 0.200 116 L C 2.331 179.294 176.870 0.155 0.000 1.069 116 L CA 0.675 55.594 54.840 0.132 0.000 0.804 116 L CB -0.346 41.900 42.059 0.312 0.000 0.987 116 L HN -0.054 nan 8.230 nan 0.000 0.468 117 S N -0.669 115.139 115.700 0.179 0.000 2.356 117 S HA 0.008 4.496 4.470 0.030 0.000 0.223 117 S C 0.910 175.556 174.600 0.077 0.000 1.032 117 S CA 1.200 59.495 58.200 0.157 0.000 1.005 117 S CB -0.033 63.251 63.200 0.139 0.000 0.867 117 S HN 0.150 nan 8.310 nan 0.000 0.449 118 M N 1.682 121.309 119.600 0.045 0.000 2.126 118 M HA 0.325 4.822 4.480 0.030 0.000 0.217 118 M C -3.003 173.311 176.300 0.023 0.000 0.873 118 M CA -2.506 52.811 55.300 0.027 0.000 0.707 118 M CB 0.742 33.351 32.600 0.015 0.000 1.515 118 M HN -0.083 nan 8.290 nan 0.000 0.369 119 P HA 0.226 nan 4.420 nan 0.000 0.267 119 P C 0.333 177.648 177.300 0.025 0.000 1.209 119 P CA 0.105 63.226 63.100 0.035 0.000 0.763 119 P CB 0.968 32.702 31.700 0.058 0.000 0.816 120 R N 2.222 122.745 120.500 0.038 0.000 2.206 120 R HA 0.176 4.534 4.340 0.030 0.000 0.198 120 R C 1.268 177.639 176.300 0.118 0.000 0.986 120 R CA 0.528 56.664 56.100 0.059 0.000 1.029 120 R CB -0.150 30.185 30.300 0.058 0.000 0.966 120 R HN 0.742 nan 8.270 nan 0.000 0.487 121 G N 2.292 111.172 108.800 0.133 0.000 2.221 121 G HA2 -0.291 3.686 3.960 0.030 0.000 0.265 121 G HA3 -0.291 3.686 3.960 0.030 0.000 0.265 121 G C 0.177 175.285 174.900 0.347 0.000 1.041 121 G CA 0.781 46.039 45.100 0.262 0.000 0.807 121 G HN 0.478 nan 8.290 nan 0.000 0.502 122 T N -3.479 111.173 114.554 0.163 0.000 2.883 122 T HA 0.814 5.182 4.350 0.030 0.000 0.284 122 T C 0.885 175.448 174.700 -0.228 0.000 1.041 122 T CA -1.075 61.029 62.100 0.005 0.000 1.007 122 T CB 1.585 70.465 68.868 0.021 0.000 1.220 122 T HN 0.109 nan 8.240 nan 0.000 0.552 123 M N 1.189 120.556 119.600 -0.389 0.000 2.036 123 M HA 0.215 4.713 4.480 0.030 0.000 0.276 123 M C 1.795 178.008 176.300 -0.146 0.000 1.262 123 M CA -0.224 54.891 55.300 -0.308 0.000 1.097 123 M CB 0.005 32.434 32.600 -0.284 0.000 1.386 123 M HN 0.717 nan 8.290 nan 0.000 0.482 124 Q N 1.029 120.764 119.800 -0.107 0.000 2.124 124 Q HA -0.174 4.183 4.340 0.030 0.000 0.202 124 Q C 1.061 177.026 176.000 -0.059 0.000 0.977 124 Q CA 1.752 57.511 55.803 -0.074 0.000 0.850 124 Q CB -0.520 28.178 28.738 -0.065 0.000 0.901 124 Q HN 0.730 nan 8.270 nan 0.000 0.429 125 D N -1.130 119.235 120.400 -0.059 0.000 2.352 125 D HA 0.021 4.679 4.640 0.030 0.000 0.232 125 D C 1.007 177.286 176.300 -0.035 0.000 1.055 125 D CA 0.849 54.824 54.000 -0.041 0.000 0.891 125 D CB -0.302 40.477 40.800 -0.035 0.000 0.897 125 D HN 0.288 nan 8.370 nan 0.000 0.529 126 G N -0.275 108.501 108.800 -0.039 0.000 2.159 126 G HA2 -0.243 3.735 3.960 0.030 0.000 0.256 126 G HA3 -0.243 3.735 3.960 0.030 0.000 0.256 126 G C 0.396 175.292 174.900 -0.008 0.000 0.977 126 G CA 0.695 45.786 45.100 -0.015 0.000 0.652 126 G HN 0.882 nan 8.290 nan 0.000 0.531 127 T N -2.667 111.868 114.554 -0.032 0.000 2.926 127 T HA 0.783 5.151 4.350 0.030 0.000 0.289 127 T C -0.066 174.613 174.700 -0.035 0.000 1.054 127 T CA 0.311 62.400 62.100 -0.018 0.000 1.015 127 T CB 2.206 71.064 68.868 -0.018 0.000 1.167 127 T HN 1.102 nan 8.240 nan 0.000 0.526 128 S N -0.804 114.917 115.700 0.035 0.000 2.593 128 S HA 0.482 4.969 4.470 0.030 0.000 0.297 128 S C 0.577 175.256 174.600 0.131 0.000 1.112 128 S CA -0.930 57.375 58.200 0.174 0.000 1.043 128 S CB 0.889 64.224 63.200 0.226 0.000 1.054 128 S HN 0.649 nan 8.310 nan 0.000 0.516 129 R N 1.776 122.411 120.500 0.224 0.000 2.393 129 R HA 0.236 4.594 4.340 0.030 0.000 0.244 129 R C -1.021 175.124 176.300 -0.258 0.000 0.920 129 R CA 0.187 56.214 56.100 -0.122 0.000 1.076 129 R CB -0.351 29.807 30.300 -0.236 0.000 1.119 129 R HN 0.503 nan 8.270 nan 0.000 0.524 130 F N -0.024 119.957 119.950 0.051 0.000 2.458 130 F HA 0.387 4.931 4.527 0.028 0.000 0.336 130 F C 0.487 176.283 175.800 -0.007 0.000 1.114 130 F CA -0.545 57.439 58.000 -0.027 0.000 0.987 130 F CB 1.978 40.900 39.000 -0.130 0.000 1.130 130 F HN -0.343 nan 8.300 nan 0.000 0.458 131 T N 1.990 116.674 114.554 0.217 0.000 2.876 131 T HA 0.547 4.915 4.350 0.030 0.000 0.289 131 T C -1.520 173.266 174.700 0.144 0.000 1.014 131 T CA -0.645 61.541 62.100 0.143 0.000 0.986 131 T CB 1.735 70.665 68.868 0.104 0.000 1.021 131 T HN 0.768 nan 8.240 nan 0.000 0.458 132 C N 3.615 123.010 119.300 0.157 0.000 2.701 132 C HA 0.581 5.059 4.460 0.030 0.000 0.336 132 C C 0.470 175.631 174.990 0.284 0.000 1.123 132 C CA -0.544 58.599 59.018 0.207 0.000 1.326 132 C CB 0.103 27.960 27.740 0.194 0.000 1.833 132 C HN 1.085 nan 8.230 nan 0.000 0.473 133 R N 3.738 124.368 120.500 0.216 0.000 3.741 133 R HA -0.201 4.156 4.340 0.030 0.000 0.292 133 R C 1.183 177.552 176.300 0.116 0.000 1.176 133 R CA 1.217 57.406 56.100 0.148 0.000 0.794 133 R CB -2.035 28.342 30.300 0.128 0.000 1.213 133 R HN 2.122 nan 8.270 nan 0.000 0.494 134 G N -0.407 108.458 108.800 0.109 0.000 2.184 134 G HA2 -0.375 3.603 3.960 0.030 0.000 0.264 134 G HA3 -0.375 3.603 3.960 0.030 0.000 0.264 134 G C 0.026 174.982 174.900 0.092 0.000 0.975 134 G CA 0.974 46.124 45.100 0.084 0.000 0.642 134 G HN 0.405 nan 8.290 nan 0.000 0.536 135 K N 1.422 121.901 120.400 0.132 0.000 2.164 135 K HA 0.553 4.890 4.320 0.030 0.000 0.258 135 K C -2.500 174.167 176.600 0.111 0.000 0.951 135 K CA -2.167 54.198 56.287 0.130 0.000 0.844 135 K CB 2.313 34.932 32.500 0.199 0.000 1.099 135 K HN 0.021 nan 8.250 nan 0.000 0.435 136 P HA 0.081 nan 4.420 nan 0.000 0.268 136 P C -0.667 176.622 177.300 -0.017 0.000 1.205 136 P CA 0.048 63.166 63.100 0.031 0.000 0.771 136 P CB 0.549 32.245 31.700 -0.007 0.000 0.858 137 I N 2.838 123.410 120.570 0.003 0.000 2.509 137 I HA 0.287 4.475 4.170 0.030 0.000 0.293 137 I C 0.809 176.930 176.117 0.008 0.000 1.020 137 I CA -0.919 60.346 61.300 -0.059 0.000 1.088 137 I CB 0.945 38.866 38.000 -0.131 0.000 1.267 137 I HN 0.426 nan 8.210 nan 0.000 0.430 138 H N 4.304 123.425 119.070 0.086 0.000 2.690 138 H HA 0.245 4.818 4.556 0.029 0.000 0.365 138 H C 0.234 175.694 175.328 0.221 0.000 1.142 138 H CA 0.265 56.432 56.048 0.199 0.000 1.417 138 H CB 0.652 30.498 29.762 0.140 0.000 1.446 138 H HN 0.410 nan 8.280 nan 0.000 0.599 139 H N 0.712 120.008 119.070 0.376 0.000 2.505 139 H HA 0.122 4.695 4.556 0.029 0.000 0.358 139 H C -0.762 174.770 175.328 0.340 0.000 1.304 139 H CA -0.222 56.045 56.048 0.366 0.000 1.393 139 H CB 1.104 31.046 29.762 0.299 0.000 1.591 139 H HN 0.367 nan 8.280 nan 0.000 0.595 140 F N 1.532 121.621 119.950 0.233 0.000 2.496 140 F HA 0.196 4.743 4.527 0.033 0.000 0.341 140 F C -0.127 175.741 175.800 0.114 0.000 1.134 140 F CA -1.031 57.039 58.000 0.115 0.000 0.968 140 F CB -0.055 38.966 39.000 0.036 0.000 1.205 140 F HN 0.554 nan 8.300 nan 0.000 0.436 141 L N 6.184 127.252 121.223 -0.258 0.000 3.737 141 L HA -0.254 4.103 4.340 0.030 0.000 0.418 141 L C 1.131 177.960 176.870 -0.067 0.000 1.216 141 L CA 0.852 55.535 54.840 -0.262 0.000 0.915 141 L CB -1.955 39.771 42.059 -0.555 0.000 1.834 141 L HN 1.194 nan 8.230 nan 0.000 0.943 142 G N -1.155 107.663 108.800 0.031 0.000 2.179 142 G HA2 -0.356 3.621 3.960 0.030 0.000 0.257 142 G HA3 -0.356 3.621 3.960 0.030 0.000 0.257 142 G C 0.613 175.573 174.900 0.100 0.000 1.010 142 G CA 1.315 46.445 45.100 0.049 0.000 0.736 142 G HN 0.775 nan 8.290 nan 0.000 0.513 143 T N -5.256 109.384 114.554 0.144 0.000 3.431 143 T HA 0.516 4.884 4.350 0.030 0.000 0.207 143 T C 1.024 175.849 174.700 0.209 0.000 0.979 143 T CA 1.103 63.288 62.100 0.143 0.000 1.141 143 T CB 0.364 69.297 68.868 0.108 0.000 1.278 143 T HN 1.418 nan 8.240 nan 0.000 0.334 144 S N 1.741 117.565 115.700 0.206 0.000 3.727 144 S HA -0.111 4.377 4.470 0.030 0.000 0.444 144 S C 0.729 175.382 174.600 0.089 0.000 0.867 144 S CA 0.681 58.980 58.200 0.166 0.000 1.324 144 S CB -1.775 61.572 63.200 0.244 0.000 0.890 144 S HN 1.202 nan 8.310 nan 0.000 0.599 145 T N -2.304 112.255 114.554 0.009 0.000 3.107 145 T HA 0.289 4.656 4.350 0.030 0.000 0.249 145 T C 0.335 175.156 174.700 0.200 0.000 1.096 145 T CA -0.020 62.100 62.100 0.033 0.000 1.012 145 T CB -0.220 68.662 68.868 0.023 0.000 0.977 145 T HN 0.325 nan 8.240 nan 0.000 0.527 146 F N 2.815 122.833 119.950 0.114 0.000 2.752 146 F HA 0.672 5.218 4.527 0.031 0.000 0.332 146 F C 0.735 176.630 175.800 0.158 0.000 1.188 146 F CA -1.602 56.522 58.000 0.208 0.000 1.296 146 F CB -0.883 38.199 39.000 0.135 0.000 1.526 146 F HN 0.192 nan 8.300 nan 0.000 0.576 147 S N -0.532 115.241 115.700 0.121 0.000 2.535 147 S HA 0.268 4.756 4.470 0.030 0.000 0.272 147 S C 0.627 175.019 174.600 -0.347 0.000 1.149 147 S CA -0.516 57.675 58.200 -0.015 0.000 0.888 147 S CB 1.365 64.576 63.200 0.018 0.000 1.110 147 S HN 0.383 nan 8.310 nan 0.000 0.463 148 Q N 1.122 120.783 119.800 -0.231 0.000 2.181 148 Q HA -0.050 4.308 4.340 0.030 0.000 0.205 148 Q C -0.625 175.011 176.000 -0.607 0.000 0.980 148 Q CA 1.526 57.051 55.803 -0.463 0.000 0.862 148 Q CB 0.002 28.730 28.738 -0.017 0.000 0.905 148 Q HN 0.663 nan 8.270 nan 0.000 0.429 149 Y N -1.527 118.687 120.300 -0.142 0.000 2.477 149 Y HA 0.428 4.996 4.550 0.029 0.000 0.347 149 Y C -0.087 175.845 175.900 0.054 0.000 0.981 149 Y CA -0.697 57.359 58.100 -0.073 0.000 1.033 149 Y CB 2.494 40.943 38.460 -0.018 0.000 1.245 149 Y HN -0.308 nan 8.280 nan 0.000 0.455 150 T N 1.493 116.147 114.554 0.166 0.000 2.865 150 T HA 0.791 5.158 4.350 0.030 0.000 0.294 150 T C -1.940 172.806 174.700 0.077 0.000 1.119 150 T CA -0.557 61.663 62.100 0.200 0.000 1.007 150 T CB 1.239 70.246 68.868 0.231 0.000 1.225 150 T HN 0.336 nan 8.240 nan 0.000 0.515 151 V N 3.196 123.113 119.914 0.006 0.000 2.588 151 V HA 0.768 4.906 4.120 0.030 0.000 0.304 151 V C -0.186 175.938 176.094 0.050 0.000 1.042 151 V CA -0.654 61.642 62.300 -0.007 0.000 0.877 151 V CB 1.353 33.130 31.823 -0.076 0.000 0.996 151 V HN 0.877 nan 8.190 nan 0.000 0.425 152 V N 0.232 120.162 119.914 0.026 0.000 3.040 152 V HA 0.688 4.825 4.120 0.030 0.000 0.312 152 V C -0.498 175.593 176.094 -0.006 0.000 1.115 152 V CA -0.883 61.432 62.300 0.025 0.000 0.998 152 V CB 2.194 34.036 31.823 0.032 0.000 1.042 152 V HN 0.722 nan 8.190 nan 0.000 0.433 153 D N 1.465 121.853 120.400 -0.020 0.000 2.357 153 D HA 0.089 4.747 4.640 0.030 0.000 0.242 153 D C 0.880 177.177 176.300 -0.005 0.000 1.153 153 D CA 0.351 54.342 54.000 -0.016 0.000 0.918 153 D CB 1.945 42.724 40.800 -0.035 0.000 1.181 153 D HN 0.947 nan 8.370 nan 0.000 0.435 154 E N 1.007 121.217 120.200 0.017 0.000 2.110 154 E HA -0.180 4.188 4.350 0.030 0.000 0.193 154 E C 1.982 178.579 176.600 -0.004 0.000 0.988 154 E CA 0.855 57.268 56.400 0.022 0.000 0.804 154 E CB -0.056 29.684 29.700 0.067 0.000 0.745 154 E HN 0.599 nan 8.360 nan 0.000 0.458 155 I N -1.782 118.775 120.570 -0.022 0.000 3.083 155 I HA -0.017 4.171 4.170 0.030 0.000 0.273 155 I C 1.013 177.100 176.117 -0.050 0.000 1.297 155 I CA 0.695 61.971 61.300 -0.039 0.000 1.452 155 I CB 0.247 38.213 38.000 -0.056 0.000 1.078 155 I HN -0.117 nan 8.210 nan 0.000 0.484 156 S N 0.729 116.401 115.700 -0.046 0.000 2.562 156 S HA 0.457 4.944 4.470 0.030 0.000 0.246 156 S C -0.120 174.456 174.600 -0.040 0.000 1.056 156 S CA -0.307 57.859 58.200 -0.056 0.000 1.042 156 S CB 0.499 63.671 63.200 -0.046 0.000 0.822 156 S HN 0.310 nan 8.310 nan 0.000 0.465 157 V N 0.910 120.805 119.914 -0.032 0.000 3.048 157 V HA 0.857 4.995 4.120 0.030 0.000 0.303 157 V C -1.720 174.365 176.094 -0.016 0.000 1.214 157 V CA -0.632 61.655 62.300 -0.021 0.000 0.984 157 V CB 2.013 33.831 31.823 -0.009 0.000 1.054 157 V HN 0.269 nan 8.190 nan 0.000 0.430 158 A N 4.933 127.747 122.820 -0.011 0.000 2.355 158 A HA 0.757 5.094 4.320 0.030 0.000 0.317 158 A C -0.684 176.901 177.584 0.002 0.000 1.094 158 A CA -0.771 51.265 52.037 -0.001 0.000 0.764 158 A CB 1.511 20.515 19.000 0.006 0.000 1.230 158 A HN 0.884 nan 8.150 nan 0.000 0.448 159 K N 2.657 123.060 120.400 0.005 0.000 2.297 159 K HA 0.501 4.838 4.320 0.030 0.000 0.286 159 K C -0.366 176.239 176.600 0.008 0.000 1.053 159 K CA -0.176 56.114 56.287 0.005 0.000 0.940 159 K CB 0.168 32.671 32.500 0.005 0.000 1.019 159 K HN 0.687 nan 8.250 nan 0.000 0.475 160 I N -0.608 119.967 120.570 0.008 0.000 3.133 160 I HA 0.386 4.574 4.170 0.030 0.000 0.311 160 I C -0.157 175.967 176.117 0.011 0.000 1.072 160 I CA -1.243 60.065 61.300 0.012 0.000 1.015 160 I CB 1.163 39.172 38.000 0.014 0.000 1.233 160 I HN 0.490 nan 8.210 nan 0.000 0.473 161 D N 1.822 122.231 120.400 0.015 0.000 2.583 161 D HA 0.007 4.664 4.640 0.030 0.000 0.232 161 D C 1.097 177.403 176.300 0.010 0.000 1.128 161 D CA 0.813 54.820 54.000 0.012 0.000 0.859 161 D CB 1.609 42.419 40.800 0.015 0.000 1.169 161 D HN 0.738 nan 8.370 nan 0.000 0.481 162 A N 3.851 126.674 122.820 0.005 0.000 2.019 162 A HA -0.023 4.314 4.320 0.030 0.000 0.219 162 A C 1.846 179.432 177.584 0.004 0.000 1.164 162 A CA 1.780 53.819 52.037 0.003 0.000 0.644 162 A CB -0.236 18.764 19.000 0.001 0.000 0.805 162 A HN 0.619 nan 8.150 nan 0.000 0.449 163 A N 0.117 122.940 122.820 0.005 0.000 2.345 163 A HA 0.434 4.771 4.320 0.030 0.000 0.225 163 A C 1.128 178.722 177.584 0.018 0.000 1.243 163 A CA 0.512 52.553 52.037 0.006 0.000 0.875 163 A CB -0.606 18.393 19.000 -0.003 0.000 0.929 163 A HN 0.597 nan 8.150 nan 0.000 0.502 164 S N 1.170 116.886 115.700 0.028 0.000 2.585 164 S HA 0.410 4.898 4.470 0.030 0.000 0.273 164 S C -2.728 171.901 174.600 0.049 0.000 1.339 164 S CA -1.178 57.056 58.200 0.055 0.000 1.028 164 S CB 0.272 63.508 63.200 0.060 0.000 0.906 164 S HN 0.257 nan 8.310 nan 0.000 0.528 165 P HA 0.289 nan 4.420 nan 0.000 0.283 165 P C 0.365 177.672 177.300 0.011 0.000 1.412 165 P CA -0.464 62.667 63.100 0.052 0.000 0.912 165 P CB 0.429 32.184 31.700 0.092 0.000 1.132 166 L N 2.392 123.618 121.223 0.004 0.000 2.362 166 L HA -0.135 4.223 4.340 0.030 0.000 0.219 166 L C 2.343 179.208 176.870 -0.009 0.000 1.134 166 L CA 1.119 55.953 54.840 -0.009 0.000 0.807 166 L CB -0.619 41.439 42.059 -0.002 0.000 0.927 166 L HN 0.362 nan 8.230 nan 0.000 0.447 167 E N 0.598 120.800 120.200 0.002 0.000 2.347 167 E HA -0.161 4.207 4.350 0.030 0.000 0.196 167 E C 1.325 177.912 176.600 -0.021 0.000 1.008 167 E CA 0.800 57.204 56.400 0.006 0.000 0.852 167 E CB 0.082 29.792 29.700 0.017 0.000 0.783 167 E HN 0.436 nan 8.360 nan 0.000 0.505 168 K N 0.935 121.300 120.400 -0.059 0.000 2.225 168 K HA 0.064 4.401 4.320 0.030 0.000 0.204 168 K C 2.359 178.803 176.600 -0.259 0.000 1.047 168 K CA 1.216 57.413 56.287 -0.149 0.000 0.970 168 K CB -0.549 31.846 32.500 -0.176 0.000 0.939 168 K HN 0.181 nan 8.250 nan 0.000 0.472 169 V N 1.013 120.754 119.914 -0.288 0.000 3.444 169 V HA -0.131 4.006 4.120 0.030 0.000 0.271 169 V C 2.423 178.448 176.094 -0.115 0.000 1.188 169 V CA 1.060 63.183 62.300 -0.295 0.000 1.168 169 V CB -1.969 29.716 31.823 -0.229 0.000 0.810 169 V HN 0.324 nan 8.190 nan 0.000 0.500 170 C N -0.505 118.757 119.300 -0.064 0.000 2.419 170 C HA 0.021 4.498 4.460 0.030 0.000 0.281 170 C C 2.392 177.396 174.990 0.024 0.000 1.336 170 C CA 0.342 59.358 59.018 -0.002 0.000 1.770 170 C CB -1.789 25.962 27.740 0.018 0.000 1.929 170 C HN 0.556 nan 8.230 nan 0.000 0.509 171 L N 0.666 121.888 121.223 -0.002 0.000 2.353 171 L HA -0.034 4.324 4.340 0.030 0.000 0.220 171 L C 2.558 179.513 176.870 0.142 0.000 1.133 171 L CA 1.194 56.071 54.840 0.062 0.000 0.798 171 L CB -0.510 41.568 42.059 0.032 0.000 0.922 171 L HN 0.371 nan 8.230 nan 0.000 0.445 172 I N -0.269 120.362 120.570 0.102 0.000 2.830 172 I HA -0.117 4.071 4.170 0.030 0.000 0.263 172 I C 2.406 178.704 176.117 0.302 0.000 1.230 172 I CA 0.853 62.264 61.300 0.185 0.000 1.480 172 I CB -0.408 37.646 38.000 0.090 0.000 1.095 172 I HN 0.229 nan 8.210 nan 0.000 0.455 173 G N -0.732 108.218 108.800 0.251 0.000 2.534 173 G HA2 -0.169 3.808 3.960 0.030 0.000 0.217 173 G HA3 -0.169 3.808 3.960 0.030 0.000 0.217 173 G C 1.218 176.411 174.900 0.489 0.000 1.128 173 G CA 0.939 46.209 45.100 0.283 0.000 0.784 173 G HN 0.492 nan 8.290 nan 0.000 0.542 174 C N -2.486 117.104 119.300 0.483 0.000 3.269 174 C HA 0.457 4.934 4.460 0.030 0.000 0.227 174 C C 2.886 178.134 174.990 0.429 0.000 2.518 174 C CA 1.487 60.889 59.018 0.641 0.000 1.174 174 C CB -0.425 27.571 27.740 0.427 0.000 1.363 174 C HN 0.345 nan 8.230 nan 0.000 0.689 175 G N 0.496 109.457 108.800 0.268 0.000 2.446 175 G HA2 -0.209 3.769 3.960 0.030 0.000 0.217 175 G HA3 -0.209 3.769 3.960 0.030 0.000 0.217 175 G C 1.350 176.334 174.900 0.141 0.000 1.168 175 G CA 1.564 46.777 45.100 0.188 0.000 0.771 175 G HN 0.635 nan 8.290 nan 0.000 0.551 176 F N 2.065 122.040 119.950 0.042 0.000 2.113 176 F HA -0.011 4.529 4.527 0.021 0.000 0.297 176 F C 2.874 178.636 175.800 -0.064 0.000 1.103 176 F CA 1.816 59.791 58.000 -0.042 0.000 1.248 176 F CB -0.276 38.645 39.000 -0.132 0.000 0.999 176 F HN 0.147 nan 8.300 nan 0.000 0.475 177 S N -0.159 115.436 115.700 -0.175 0.000 2.368 177 S HA -0.183 4.305 4.470 0.030 0.000 0.225 177 S C 1.945 176.404 174.600 -0.236 0.000 1.030 177 S CA 1.741 59.759 58.200 -0.304 0.000 0.999 177 S CB -0.788 62.128 63.200 -0.473 0.000 0.844 177 S HN 0.486 nan 8.310 nan 0.000 0.459 178 T N 1.735 116.213 114.554 -0.128 0.000 2.643 178 T HA -0.066 4.302 4.350 0.030 0.000 0.264 178 T C 2.107 176.743 174.700 -0.107 0.000 1.045 178 T CA 1.495 63.577 62.100 -0.031 0.000 1.155 178 T CB -1.003 67.967 68.868 0.170 0.000 0.863 178 T HN 0.545 nan 8.240 nan 0.000 0.420 179 G N -0.311 108.408 108.800 -0.134 0.000 2.459 179 G HA2 -0.250 3.727 3.960 0.030 0.000 0.217 179 G HA3 -0.250 3.727 3.960 0.030 0.000 0.217 179 G C 1.415 176.146 174.900 -0.282 0.000 1.183 179 G CA 0.831 45.822 45.100 -0.182 0.000 0.776 179 G HN 0.507 nan 8.290 nan 0.000 0.552 180 Y N 1.786 121.744 120.300 -0.570 0.000 2.128 180 Y HA -0.057 4.509 4.550 0.027 0.000 0.284 180 Y C 2.851 178.535 175.900 -0.360 0.000 1.154 180 Y CA 1.778 59.538 58.100 -0.566 0.000 1.149 180 Y CB -0.415 37.402 38.460 -1.072 0.000 0.976 180 Y HN 0.148 nan 8.280 nan 0.000 0.505 181 G N -1.887 106.794 108.800 -0.198 0.000 2.448 181 G HA2 -0.178 3.799 3.960 0.030 0.000 0.218 181 G HA3 -0.178 3.799 3.960 0.030 0.000 0.218 181 G C 1.816 176.474 174.900 -0.403 0.000 1.135 181 G CA 0.888 45.670 45.100 -0.530 0.000 0.784 181 G HN 0.405 nan 8.290 nan 0.000 0.543 182 S N 0.718 116.264 115.700 -0.257 0.000 2.383 182 S HA 0.047 4.535 4.470 0.030 0.000 0.227 182 S C 2.696 177.301 174.600 0.009 0.000 1.026 182 S CA 1.126 59.276 58.200 -0.083 0.000 0.981 182 S CB -0.155 63.052 63.200 0.011 0.000 0.818 182 S HN 0.564 nan 8.310 nan 0.000 0.472 183 A N 0.770 123.446 122.820 -0.239 0.000 1.861 183 A HA 0.085 4.422 4.320 0.030 0.000 0.212 183 A C 2.246 179.676 177.584 -0.256 0.000 1.199 183 A CA 1.053 52.944 52.037 -0.243 0.000 0.613 183 A CB -0.674 18.015 19.000 -0.518 0.000 0.846 183 A HN 0.329 nan 8.150 nan 0.000 0.446 184 V N -0.220 119.468 119.914 -0.377 0.000 2.591 184 V HA -0.092 4.045 4.120 0.030 0.000 0.249 184 V C 2.350 178.305 176.094 -0.232 0.000 1.053 184 V CA 2.252 64.358 62.300 -0.323 0.000 1.068 184 V CB -0.368 31.216 31.823 -0.399 0.000 0.689 184 V HN 0.636 nan 8.190 nan 0.000 0.462 185 K N -0.719 119.520 120.400 -0.269 0.000 2.286 185 K HA 0.078 4.415 4.320 0.030 0.000 0.203 185 K C 1.933 178.435 176.600 -0.164 0.000 1.078 185 K CA 0.604 56.748 56.287 -0.239 0.000 0.957 185 K CB 0.538 32.781 32.500 -0.429 0.000 1.018 185 K HN 0.193 nan 8.250 nan 0.000 0.484 186 V N 1.236 121.054 119.914 -0.161 0.000 2.273 186 V HA -0.060 4.077 4.120 0.030 0.000 0.242 186 V C 2.321 178.404 176.094 -0.019 0.000 1.035 186 V CA 1.966 64.220 62.300 -0.077 0.000 1.013 186 V CB -0.351 31.439 31.823 -0.056 0.000 0.652 186 V HN 0.424 nan 8.190 nan 0.000 0.452 187 A N -1.132 121.697 122.820 0.015 0.000 1.969 187 A HA -0.131 4.207 4.320 0.030 0.000 0.218 187 A C 1.276 178.813 177.584 -0.079 0.000 1.169 187 A CA 1.176 53.227 52.037 0.022 0.000 0.635 187 A CB -0.393 18.639 19.000 0.054 0.000 0.810 187 A HN 0.609 nan 8.150 nan 0.000 0.445 188 K N -0.935 119.373 120.400 -0.155 0.000 3.244 188 K HA -0.112 4.226 4.320 0.030 0.000 0.270 188 K C -0.469 175.894 176.600 -0.395 0.000 1.016 188 K CA 0.308 56.486 56.287 -0.182 0.000 0.754 188 K CB -2.129 30.337 32.500 -0.057 0.000 1.326 188 K HN 0.263 nan 8.250 nan 0.000 0.465 189 V N 1.461 120.988 119.914 -0.645 0.000 2.720 189 V HA -0.052 4.086 4.120 0.030 0.000 0.307 189 V C 1.307 177.159 176.094 -0.402 0.000 1.071 189 V CA 0.964 62.675 62.300 -0.981 0.000 1.199 189 V CB 0.903 32.378 31.823 -0.581 0.000 0.900 189 V HN 0.527 nan 8.190 nan 0.000 0.494 190 T N 2.636 117.075 114.554 -0.191 0.000 2.952 190 T HA 0.444 4.812 4.350 0.030 0.000 0.286 190 T C -0.341 174.382 174.700 0.038 0.000 1.024 190 T CA -0.790 61.319 62.100 0.016 0.000 1.029 190 T CB 1.405 70.366 68.868 0.156 0.000 1.094 190 T HN 0.637 nan 8.240 nan 0.000 0.515 191 Q N -0.023 119.792 119.800 0.026 0.000 2.311 191 Q HA 0.384 4.742 4.340 0.030 0.000 0.272 191 Q C 1.306 177.332 176.000 0.043 0.000 1.012 191 Q CA 1.200 57.018 55.803 0.026 0.000 0.891 191 Q CB -0.105 28.643 28.738 0.016 0.000 1.201 191 Q HN 1.271 nan 8.270 nan 0.000 0.391 192 G N 2.369 111.197 108.800 0.045 0.000 2.176 192 G HA2 -0.305 3.673 3.960 0.030 0.000 0.253 192 G HA3 -0.305 3.673 3.960 0.030 0.000 0.253 192 G C 0.110 175.053 174.900 0.071 0.000 0.979 192 G CA 0.355 45.483 45.100 0.047 0.000 0.641 192 G HN 0.848 nan 8.290 nan 0.000 0.530 193 S N -0.633 115.137 115.700 0.116 0.000 2.634 193 S HA 0.701 5.189 4.470 0.030 0.000 0.261 193 S C 0.098 174.796 174.600 0.163 0.000 1.271 193 S CA 0.579 58.886 58.200 0.179 0.000 0.985 193 S CB 1.831 65.256 63.200 0.376 0.000 0.968 193 S HN 0.579 nan 8.310 nan 0.000 0.568 194 T N 1.158 115.816 114.554 0.174 0.000 2.779 194 T HA 0.550 4.918 4.350 0.030 0.000 0.280 194 T C -0.643 174.181 174.700 0.205 0.000 0.987 194 T CA -0.445 61.738 62.100 0.139 0.000 0.966 194 T CB 0.203 69.120 68.868 0.082 0.000 0.933 194 T HN 0.772 nan 8.240 nan 0.000 0.442 195 C N 2.777 122.198 119.300 0.203 0.000 2.493 195 C HA 0.930 5.408 4.460 0.030 0.000 0.326 195 C C 0.412 175.517 174.990 0.191 0.000 1.200 195 C CA -0.848 58.338 59.018 0.279 0.000 1.739 195 C CB 0.772 28.706 27.740 0.322 0.000 2.300 195 C HN 0.997 nan 8.230 nan 0.000 0.500 196 A N 2.055 125.019 122.820 0.239 0.000 2.319 196 A HA 0.743 5.081 4.320 0.030 0.000 0.310 196 A C -1.034 176.715 177.584 0.275 0.000 1.152 196 A CA -0.260 51.862 52.037 0.142 0.000 0.783 196 A CB 0.740 19.796 19.000 0.094 0.000 1.184 196 A HN 0.723 nan 8.150 nan 0.000 0.474 197 V N 3.228 123.214 119.914 0.121 0.000 2.350 197 V HA 0.350 4.487 4.120 0.030 0.000 0.285 197 V C -1.095 175.062 176.094 0.105 0.000 1.014 197 V CA -0.217 62.209 62.300 0.209 0.000 0.831 197 V CB 0.634 32.504 31.823 0.078 0.000 1.000 197 V HN 0.717 nan 8.190 nan 0.000 0.433 198 F N 3.383 123.426 119.950 0.154 0.000 2.375 198 F HA 0.689 5.234 4.527 0.029 0.000 0.362 198 F C 0.945 176.819 175.800 0.124 0.000 1.129 198 F CA -0.027 58.049 58.000 0.126 0.000 1.154 198 F CB 1.258 40.329 39.000 0.118 0.000 1.205 198 F HN 0.724 nan 8.300 nan 0.000 0.513 199 G N 4.239 113.175 108.800 0.228 0.000 3.444 199 G HA2 -0.093 3.885 3.960 0.030 0.000 0.685 199 G HA3 -0.093 3.885 3.960 0.030 0.000 0.685 199 G C -0.836 174.149 174.900 0.142 0.000 1.145 199 G CA -1.098 44.114 45.100 0.187 0.000 0.973 199 G HN 0.641 nan 8.290 nan 0.000 0.525 200 L N 2.655 123.958 121.223 0.133 0.000 3.141 200 L HA 0.453 4.810 4.340 0.030 0.000 0.263 200 L C 1.527 178.457 176.870 0.100 0.000 1.312 200 L CA 0.056 54.967 54.840 0.119 0.000 1.012 200 L CB 0.257 42.412 42.059 0.160 0.000 1.408 200 L HN 0.735 nan 8.230 nan 0.000 0.559 201 G N -0.549 108.305 108.800 0.090 0.000 2.509 201 G HA2 0.343 4.320 3.960 0.030 0.000 0.269 201 G HA3 0.343 4.320 3.960 0.030 0.000 0.269 201 G C 1.056 176.000 174.900 0.073 0.000 1.416 201 G CA 0.232 45.377 45.100 0.074 0.000 1.052 201 G HN 0.240 nan 8.290 nan 0.000 0.542 202 G N -1.292 107.548 108.800 0.067 0.000 2.469 202 G HA2 -0.166 3.811 3.960 0.030 0.000 0.219 202 G HA3 -0.166 3.811 3.960 0.030 0.000 0.219 202 G C 1.580 176.528 174.900 0.080 0.000 1.150 202 G CA 1.529 46.676 45.100 0.078 0.000 0.763 202 G HN 0.416 nan 8.290 nan 0.000 0.561 203 V N 1.171 121.128 119.914 0.072 0.000 2.488 203 V HA 0.039 4.177 4.120 0.030 0.000 0.246 203 V C 3.065 179.177 176.094 0.029 0.000 1.046 203 V CA 1.703 64.037 62.300 0.057 0.000 1.053 203 V CB -0.745 31.125 31.823 0.077 0.000 0.679 203 V HN 0.431 nan 8.190 nan 0.000 0.458 204 G N -0.113 108.717 108.800 0.051 0.000 2.422 204 G HA2 -0.146 3.831 3.960 0.030 0.000 0.218 204 G HA3 -0.146 3.831 3.960 0.030 0.000 0.218 204 G C 1.565 176.471 174.900 0.010 0.000 1.140 204 G CA 0.586 45.708 45.100 0.037 0.000 0.775 204 G HN 0.463 nan 8.290 nan 0.000 0.545 205 L N 0.744 121.993 121.223 0.043 0.000 2.141 205 L HA -0.035 4.322 4.340 0.030 0.000 0.209 205 L C 3.116 180.015 176.870 0.048 0.000 1.094 205 L CA 0.904 55.776 54.840 0.053 0.000 0.763 205 L CB -0.278 41.832 42.059 0.084 0.000 0.908 205 L HN 0.148 nan 8.230 nan 0.000 0.437 206 S N -0.383 115.340 115.700 0.039 0.000 2.368 206 S HA -0.144 4.344 4.470 0.030 0.000 0.225 206 S C 2.095 176.631 174.600 -0.105 0.000 1.030 206 S CA 1.122 59.325 58.200 0.005 0.000 0.999 206 S CB -0.232 62.916 63.200 -0.086 0.000 0.844 206 S HN 0.147 nan 8.310 nan 0.000 0.459 207 V N 2.386 122.190 119.914 -0.182 0.000 2.252 207 V HA -0.245 3.893 4.120 0.030 0.000 0.249 207 V C 2.085 177.984 176.094 -0.325 0.000 1.056 207 V CA 1.816 63.894 62.300 -0.371 0.000 1.022 207 V CB -0.740 30.797 31.823 -0.478 0.000 0.641 207 V HN 0.450 nan 8.190 nan 0.000 0.445 208 I N -0.848 119.618 120.570 -0.174 0.000 2.151 208 I HA -0.366 3.822 4.170 0.030 0.000 0.243 208 I C 2.567 178.650 176.117 -0.056 0.000 1.080 208 I CA 2.098 63.337 61.300 -0.101 0.000 1.339 208 I CB -0.359 37.623 38.000 -0.029 0.000 1.039 208 I HN 0.284 nan 8.210 nan 0.000 0.409 209 M N 0.142 119.759 119.600 0.028 0.000 2.106 209 M HA -0.187 4.310 4.480 0.030 0.000 0.259 209 M C 2.319 178.658 176.300 0.066 0.000 1.068 209 M CA 2.182 57.568 55.300 0.143 0.000 1.100 209 M CB -0.892 31.916 32.600 0.347 0.000 1.351 209 M HN 0.414 nan 8.290 nan 0.000 0.404 210 G N -0.971 107.716 108.800 -0.188 0.000 2.421 210 G HA2 -0.160 3.818 3.960 0.030 0.000 0.217 210 G HA3 -0.160 3.818 3.960 0.030 0.000 0.217 210 G C 1.475 176.150 174.900 -0.376 0.000 1.143 210 G CA 0.722 45.434 45.100 -0.647 0.000 0.784 210 G HN 0.463 nan 8.290 nan 0.000 0.541 211 C N 0.044 119.176 119.300 -0.280 0.000 2.440 211 C HA 0.075 4.553 4.460 0.030 0.000 0.278 211 C C 2.728 177.660 174.990 -0.096 0.000 1.295 211 C CA 1.170 60.077 59.018 -0.185 0.000 1.738 211 C CB -0.500 27.156 27.740 -0.139 0.000 1.987 211 C HN 0.583 nan 8.230 nan 0.000 0.492 212 K N 1.356 121.722 120.400 -0.056 0.000 2.025 212 K HA -0.103 4.235 4.320 0.030 0.000 0.207 212 K C 2.099 178.704 176.600 0.008 0.000 1.049 212 K CA 1.604 57.890 56.287 -0.003 0.000 0.933 212 K CB -0.330 32.190 32.500 0.033 0.000 0.714 212 K HN 0.361 nan 8.250 nan 0.000 0.438 213 A N 0.867 123.696 122.820 0.016 0.000 1.978 213 A HA -0.089 4.249 4.320 0.030 0.000 0.220 213 A C 2.221 179.796 177.584 -0.015 0.000 1.170 213 A CA 1.824 53.888 52.037 0.045 0.000 0.636 213 A CB -0.736 18.339 19.000 0.125 0.000 0.810 213 A HN 0.490 nan 8.150 nan 0.000 0.448 214 A N -1.980 120.789 122.820 -0.086 0.000 2.206 214 A HA 0.397 4.734 4.320 0.030 0.000 0.211 214 A C 1.774 179.331 177.584 -0.044 0.000 1.158 214 A CA 1.263 53.246 52.037 -0.090 0.000 0.761 214 A CB -0.851 18.051 19.000 -0.164 0.000 0.801 214 A HN 1.917 nan 8.150 nan 0.000 0.473 215 G N -1.965 106.822 108.800 -0.021 0.000 2.131 215 G HA2 0.132 4.110 3.960 0.030 0.000 0.223 215 G HA3 0.132 4.110 3.960 0.030 0.000 0.223 215 G C 0.414 175.320 174.900 0.011 0.000 0.990 215 G CA 0.189 45.290 45.100 0.002 0.000 0.671 215 G HN 1.596 nan 8.290 nan 0.000 0.521 216 A N -0.122 122.702 122.820 0.006 0.000 2.561 216 A HA 0.665 5.003 4.320 0.030 0.000 0.234 216 A C 1.701 179.308 177.584 0.038 0.000 1.055 216 A CA 1.218 53.278 52.037 0.038 0.000 0.756 216 A CB 0.372 19.399 19.000 0.044 0.000 0.986 216 A HN 1.834 nan 8.150 nan 0.000 0.505 217 A N 2.985 125.835 122.820 0.050 0.000 1.975 217 A HA 0.189 4.527 4.320 0.030 0.000 0.215 217 A C 1.177 178.781 177.584 0.034 0.000 1.170 217 A CA 0.799 52.858 52.037 0.037 0.000 0.656 217 A CB 0.083 19.105 19.000 0.037 0.000 0.821 217 A HN 0.780 nan 8.150 nan 0.000 0.449 218 R N -1.015 119.511 120.500 0.043 0.000 2.575 218 R HA 0.684 5.042 4.340 0.030 0.000 0.293 218 R C -1.810 174.515 176.300 0.041 0.000 0.983 218 R CA -0.309 55.810 56.100 0.032 0.000 0.887 218 R CB 1.851 32.168 30.300 0.029 0.000 1.184 218 R HN 0.209 nan 8.270 nan 0.000 0.445 219 I N 4.598 125.179 120.570 0.020 0.000 2.503 219 I HA 0.336 4.524 4.170 0.030 0.000 0.282 219 I C -0.582 175.525 176.117 -0.017 0.000 1.059 219 I CA -0.442 60.870 61.300 0.020 0.000 1.081 219 I CB 1.753 39.758 38.000 0.008 0.000 1.210 219 I HN 0.443 nan 8.210 nan 0.000 0.450 220 I N 5.473 126.027 120.570 -0.027 0.000 2.297 220 I HA 0.362 4.550 4.170 0.030 0.000 0.291 220 I C 0.930 176.970 176.117 -0.128 0.000 1.033 220 I CA -0.263 60.984 61.300 -0.089 0.000 1.253 220 I CB 1.223 39.164 38.000 -0.098 0.000 1.396 220 I HN 0.581 nan 8.210 nan 0.000 0.476 221 G N 5.863 114.566 108.800 -0.162 0.000 2.372 221 G HA2 0.524 4.502 3.960 0.030 0.000 0.283 221 G HA3 0.524 4.502 3.960 0.030 0.000 0.283 221 G C -0.592 174.176 174.900 -0.219 0.000 1.177 221 G CA -0.225 44.783 45.100 -0.153 0.000 0.842 221 G HN 0.365 nan 8.290 nan 0.000 0.503 222 V N 3.135 122.938 119.914 -0.185 0.000 2.487 222 V HA 0.578 4.716 4.120 0.030 0.000 0.298 222 V C -0.768 175.367 176.094 0.068 0.000 1.028 222 V CA -0.721 61.473 62.300 -0.178 0.000 0.860 222 V CB 1.823 33.279 31.823 -0.611 0.000 0.991 222 V HN 0.813 nan 8.190 nan 0.000 0.427 223 D N 2.339 122.895 120.400 0.260 0.000 2.717 223 D HA 0.344 5.002 4.640 0.030 0.000 0.223 223 D C 0.515 176.950 176.300 0.225 0.000 1.240 223 D CA -0.461 53.696 54.000 0.261 0.000 0.801 223 D CB 2.524 43.497 40.800 0.289 0.000 1.556 223 D HN 0.492 nan 8.370 nan 0.000 0.462 224 I N -0.465 120.183 120.570 0.130 0.000 3.251 224 I HA 0.197 4.385 4.170 0.030 0.000 0.277 224 I C 0.573 176.679 176.117 -0.018 0.000 1.268 224 I CA 0.110 61.458 61.300 0.080 0.000 1.449 224 I CB -0.043 38.004 38.000 0.079 0.000 1.083 224 I HN -0.040 nan 8.210 nan 0.000 0.464 225 N N 3.124 121.782 118.700 -0.071 0.000 2.527 225 N HA 0.100 4.858 4.740 0.030 0.000 0.236 225 N C 0.839 176.086 175.510 -0.439 0.000 0.999 225 N CA -0.374 52.577 53.050 -0.164 0.000 0.935 225 N CB 1.066 39.502 38.487 -0.084 0.000 1.132 225 N HN 0.404 nan 8.380 nan 0.000 0.511 226 K N 1.591 121.637 120.400 -0.589 0.000 2.515 226 K HA -0.022 4.316 4.320 0.030 0.000 0.196 226 K C -0.158 176.029 176.600 -0.690 0.000 1.038 226 K CA 0.847 56.451 56.287 -1.138 0.000 0.967 226 K CB 0.300 32.435 32.500 -0.609 0.000 0.780 226 K HN 0.215 nan 8.250 nan 0.000 0.483 227 D N 1.525 121.720 120.400 -0.342 0.000 2.348 227 D HA -0.062 4.596 4.640 0.030 0.000 0.216 227 D C 1.118 177.360 176.300 -0.097 0.000 0.970 227 D CA 0.704 54.609 54.000 -0.159 0.000 0.889 227 D CB 0.210 40.960 40.800 -0.084 0.000 0.912 227 D HN 0.243 nan 8.370 nan 0.000 0.524 228 K N -0.063 120.257 120.400 -0.133 0.000 2.400 228 K HA 0.041 4.379 4.320 0.030 0.000 0.194 228 K C 1.534 178.267 176.600 0.222 0.000 1.033 228 K CA -0.008 56.304 56.287 0.043 0.000 1.021 228 K CB -0.015 32.530 32.500 0.076 0.000 0.808 228 K HN 0.140 nan 8.250 nan 0.000 0.505 229 F N 1.691 121.657 119.950 0.026 0.000 2.146 229 F HA -0.044 4.501 4.527 0.029 0.000 0.298 229 F C 2.482 178.296 175.800 0.023 0.000 1.096 229 F CA 0.345 58.359 58.000 0.023 0.000 1.275 229 F CB -1.316 37.697 39.000 0.021 0.000 1.008 229 F HN -0.019 nan 8.300 nan 0.000 0.480 230 A N 0.053 123.003 122.820 0.217 0.000 1.883 230 A HA -0.270 4.067 4.320 0.030 0.000 0.217 230 A C 2.250 179.893 177.584 0.098 0.000 1.186 230 A CA 2.247 54.359 52.037 0.126 0.000 0.624 230 A CB -0.693 18.360 19.000 0.088 0.000 0.822 230 A HN 0.239 nan 8.150 nan 0.000 0.444 231 K N 0.064 120.522 120.400 0.098 0.000 2.103 231 K HA 0.121 4.458 4.320 0.030 0.000 0.204 231 K C 1.949 178.600 176.600 0.085 0.000 1.052 231 K CA 1.511 57.847 56.287 0.082 0.000 0.945 231 K CB -0.574 31.972 32.500 0.077 0.000 0.722 231 K HN 0.305 nan 8.250 nan 0.000 0.443 232 A N 1.009 123.891 122.820 0.104 0.000 1.902 232 A HA -0.175 4.163 4.320 0.030 0.000 0.217 232 A C 1.926 179.540 177.584 0.051 0.000 1.181 232 A CA 1.852 53.938 52.037 0.081 0.000 0.623 232 A CB -0.438 18.619 19.000 0.096 0.000 0.818 232 A HN 0.378 nan 8.150 nan 0.000 0.443 233 K N -0.202 120.229 120.400 0.051 0.000 2.148 233 K HA -0.124 4.214 4.320 0.030 0.000 0.204 233 K C 1.822 178.445 176.600 0.038 0.000 1.050 233 K CA 1.420 57.725 56.287 0.030 0.000 0.942 233 K CB -0.156 32.361 32.500 0.028 0.000 0.724 233 K HN 0.668 nan 8.250 nan 0.000 0.446 234 E N 0.654 120.884 120.200 0.050 0.000 2.153 234 E HA -0.146 4.222 4.350 0.030 0.000 0.194 234 E C 1.677 178.309 176.600 0.054 0.000 0.988 234 E CA 1.521 57.950 56.400 0.049 0.000 0.811 234 E CB -0.068 29.662 29.700 0.050 0.000 0.746 234 E HN 0.240 nan 8.360 nan 0.000 0.466 235 V N -3.192 116.759 119.914 0.062 0.000 3.596 235 V HA 0.488 4.626 4.120 0.030 0.000 0.289 235 V C 1.118 177.250 176.094 0.062 0.000 1.336 235 V CA 0.451 62.796 62.300 0.075 0.000 1.137 235 V CB 0.218 32.098 31.823 0.095 0.000 0.966 235 V HN 0.302 nan 8.190 nan 0.000 0.428 236 G N -0.581 108.244 108.800 0.043 0.000 2.672 236 G HA2 0.104 4.082 3.960 0.030 0.000 0.197 236 G HA3 0.104 4.082 3.960 0.030 0.000 0.197 236 G C 0.417 175.324 174.900 0.012 0.000 0.995 236 G CA -0.027 45.091 45.100 0.030 0.000 0.754 236 G HN 1.317 nan 8.290 nan 0.000 0.505 237 A N 1.139 123.961 122.820 0.004 0.000 2.477 237 A HA 0.574 4.912 4.320 0.030 0.000 0.246 237 A C 1.623 179.193 177.584 -0.023 0.000 1.078 237 A CA 1.572 53.598 52.037 -0.020 0.000 0.770 237 A CB 0.308 19.282 19.000 -0.045 0.000 1.011 237 A HN 1.241 nan 8.150 nan 0.000 0.494 238 T N -0.052 114.486 114.554 -0.027 0.000 3.044 238 T HA 0.226 4.593 4.350 0.030 0.000 0.255 238 T C 0.431 175.106 174.700 -0.042 0.000 1.073 238 T CA 0.936 63.023 62.100 -0.022 0.000 1.125 238 T CB -0.073 68.790 68.868 -0.009 0.000 0.908 238 T HN 0.723 nan 8.240 nan 0.000 0.480 239 E N -0.950 119.205 120.200 -0.074 0.000 2.408 239 E HA 0.622 4.990 4.350 0.030 0.000 0.275 239 E C -1.719 174.752 176.600 -0.215 0.000 0.935 239 E CA -1.021 55.310 56.400 -0.115 0.000 0.775 239 E CB 2.409 32.054 29.700 -0.092 0.000 1.277 239 E HN 0.133 nan 8.360 nan 0.000 0.455 240 C N 1.502 120.593 119.300 -0.348 0.000 2.547 240 C HA 0.695 5.173 4.460 0.030 0.000 0.313 240 C C -0.773 173.838 174.990 -0.631 0.000 1.191 240 C CA -0.672 57.932 59.018 -0.690 0.000 1.474 240 C CB 0.988 27.900 27.740 -1.381 0.000 2.081 240 C HN 0.532 nan 8.230 nan 0.000 0.476 241 V N 1.455 121.105 119.914 -0.439 0.000 2.656 241 V HA 0.686 4.824 4.120 0.030 0.000 0.307 241 V C -0.785 175.430 176.094 0.201 0.000 1.051 241 V CA -0.462 61.812 62.300 -0.043 0.000 0.893 241 V CB 1.867 33.685 31.823 -0.009 0.000 0.999 241 V HN 0.816 nan 8.190 nan 0.000 0.426 242 N N 4.488 123.452 118.700 0.439 0.000 2.424 242 N HA 0.530 5.288 4.740 0.030 0.000 0.271 242 N C -1.885 173.839 175.510 0.358 0.000 0.985 242 N CA -2.373 50.929 53.050 0.421 0.000 0.921 242 N CB 2.130 40.834 38.487 0.360 0.000 1.149 242 N HN 0.366 nan 8.380 nan 0.000 0.492 243 P HA -0.162 nan 4.420 nan 0.000 0.217 243 P C 0.610 178.059 177.300 0.248 0.000 1.148 243 P CA 1.486 64.733 63.100 0.245 0.000 0.834 243 P CB 0.326 32.129 31.700 0.171 0.000 0.783 244 Q N -1.143 118.765 119.800 0.180 0.000 2.369 244 Q HA -0.112 4.246 4.340 0.030 0.000 0.206 244 Q C 1.077 177.126 176.000 0.081 0.000 0.963 244 Q CA 0.827 56.699 55.803 0.115 0.000 0.894 244 Q CB -0.351 28.433 28.738 0.075 0.000 0.965 244 Q HN 0.319 nan 8.270 nan 0.000 0.475 245 D N -0.787 119.655 120.400 0.070 0.000 2.347 245 D HA -0.020 4.638 4.640 0.030 0.000 0.213 245 D C -0.451 175.689 176.300 -0.267 0.000 0.985 245 D CA 0.693 54.618 54.000 -0.126 0.000 0.879 245 D CB 0.233 40.873 40.800 -0.266 0.000 0.919 245 D HN 0.164 nan 8.370 nan 0.000 0.526 246 Y N 0.109 120.432 120.300 0.038 0.000 2.446 246 Y HA 0.304 4.872 4.550 0.030 0.000 0.338 246 Y C 1.544 177.461 175.900 0.027 0.000 1.055 246 Y CA -0.841 57.277 58.100 0.030 0.000 1.101 246 Y CB 1.595 40.073 38.460 0.029 0.000 1.221 246 Y HN -0.401 nan 8.280 nan 0.000 0.460 247 K N 1.162 121.665 120.400 0.172 0.000 2.228 247 K HA -0.009 4.328 4.320 0.030 0.000 0.202 247 K C 0.216 176.876 176.600 0.101 0.000 1.051 247 K CA 0.679 57.029 56.287 0.105 0.000 0.960 247 K CB 0.188 32.730 32.500 0.069 0.000 0.743 247 K HN 0.534 nan 8.250 nan 0.000 0.458 248 K N 1.708 122.179 120.400 0.118 0.000 2.118 248 K HA 0.335 4.673 4.320 0.030 0.000 0.254 248 K C -2.915 173.717 176.600 0.053 0.000 0.961 248 K CA -2.327 54.000 56.287 0.067 0.000 0.876 248 K CB 0.833 33.359 32.500 0.044 0.000 1.077 248 K HN -0.324 nan 8.250 nan 0.000 0.440 249 P HA -0.075 nan 4.420 nan 0.000 0.264 249 P C 0.594 177.893 177.300 -0.002 0.000 1.179 249 P CA -0.179 62.936 63.100 0.025 0.000 0.763 249 P CB 0.275 31.983 31.700 0.013 0.000 0.806 250 I N 2.393 122.975 120.570 0.020 0.000 2.614 250 I HA -0.229 3.959 4.170 0.030 0.000 0.258 250 I C 2.137 178.250 176.117 -0.007 0.000 1.189 250 I CA 1.364 62.647 61.300 -0.028 0.000 1.462 250 I CB -0.697 37.331 38.000 0.048 0.000 1.092 250 I HN 0.387 nan 8.210 nan 0.000 0.442 251 Q N -0.121 119.701 119.800 0.037 0.000 2.167 251 Q HA -0.224 4.134 4.340 0.030 0.000 0.202 251 Q C 1.718 177.700 176.000 -0.029 0.000 0.970 251 Q CA 1.594 57.412 55.803 0.025 0.000 0.855 251 Q CB -0.669 28.065 28.738 -0.006 0.000 0.911 251 Q HN 0.587 nan 8.270 nan 0.000 0.438 252 E N 0.760 120.935 120.200 -0.043 0.000 2.047 252 E HA -0.104 4.263 4.350 0.030 0.000 0.191 252 E C 2.270 178.822 176.600 -0.079 0.000 0.987 252 E CA 1.291 57.659 56.400 -0.053 0.000 0.799 252 E CB 0.079 29.756 29.700 -0.038 0.000 0.752 252 E HN 0.164 nan 8.360 nan 0.000 0.449 253 V N 1.671 121.505 119.914 -0.133 0.000 2.255 253 V HA -0.286 3.852 4.120 0.030 0.000 0.247 253 V C 2.375 178.368 176.094 -0.169 0.000 1.051 253 V CA 1.631 63.799 62.300 -0.220 0.000 1.018 253 V CB -0.481 31.042 31.823 -0.499 0.000 0.641 253 V HN 0.266 nan 8.190 nan 0.000 0.445 254 L N -0.515 120.622 121.223 -0.142 0.000 2.046 254 L HA -0.174 4.183 4.340 0.030 0.000 0.208 254 L C 2.635 179.466 176.870 -0.064 0.000 1.077 254 L CA 1.928 56.711 54.840 -0.096 0.000 0.747 254 L CB -0.981 41.047 42.059 -0.052 0.000 0.896 254 L HN 0.349 nan 8.230 nan 0.000 0.432 255 T N -0.702 113.816 114.554 -0.059 0.000 2.759 255 T HA -0.200 4.168 4.350 0.030 0.000 0.269 255 T C 1.741 176.411 174.700 -0.051 0.000 1.042 255 T CA 1.434 63.500 62.100 -0.058 0.000 1.140 255 T CB -0.134 68.696 68.868 -0.063 0.000 0.864 255 T HN 0.414 nan 8.240 nan 0.000 0.455 256 E N 0.554 120.723 120.200 -0.052 0.000 2.072 256 E HA 0.002 4.369 4.350 0.030 0.000 0.190 256 E C 2.253 178.834 176.600 -0.032 0.000 0.982 256 E CA 0.885 57.262 56.400 -0.038 0.000 0.803 256 E CB -0.191 29.488 29.700 -0.034 0.000 0.755 256 E HN 0.464 nan 8.360 nan 0.000 0.453 257 M N 0.680 120.254 119.600 -0.043 0.000 2.213 257 M HA -0.119 4.379 4.480 0.030 0.000 0.263 257 M C 2.016 178.302 176.300 -0.023 0.000 1.062 257 M CA 1.363 56.643 55.300 -0.033 0.000 1.105 257 M CB -0.042 32.527 32.600 -0.053 0.000 1.385 257 M HN 0.029 nan 8.290 nan 0.000 0.417 258 S N -1.170 114.515 115.700 -0.025 0.000 2.614 258 S HA 0.187 4.674 4.470 0.030 0.000 0.230 258 S C 0.141 174.735 174.600 -0.010 0.000 0.952 258 S CA -0.406 57.787 58.200 -0.012 0.000 0.949 258 S CB -0.765 62.428 63.200 -0.013 0.000 0.786 258 S HN 0.600 nan 8.310 nan 0.000 0.478 259 N N 0.935 119.626 118.700 -0.014 0.000 2.740 259 N HA -0.158 4.600 4.740 0.030 0.000 0.248 259 N C 0.575 176.075 175.510 -0.018 0.000 1.062 259 N CA 0.303 53.346 53.050 -0.011 0.000 0.704 259 N CB -1.414 37.074 38.487 0.001 0.000 0.968 259 N HN 0.857 nan 8.380 nan 0.000 0.547 260 G N -1.777 107.001 108.800 -0.036 0.000 2.227 260 G HA2 0.352 4.329 3.960 0.030 0.000 0.168 260 G HA3 0.352 4.329 3.960 0.030 0.000 0.168 260 G C 0.281 175.124 174.900 -0.095 0.000 1.006 260 G CA -0.028 45.036 45.100 -0.060 0.000 0.684 260 G HN 1.290 nan 8.290 nan 0.000 0.489 261 G N -1.661 107.090 108.800 -0.081 0.000 2.592 261 G HA2 0.488 4.465 3.960 0.030 0.000 0.685 261 G HA3 0.488 4.465 3.960 0.030 0.000 0.685 261 G C 0.037 174.887 174.900 -0.083 0.000 1.278 261 G CA 0.146 45.184 45.100 -0.104 0.000 0.822 261 G HN 1.891 nan 8.290 nan 0.000 0.652 262 V N -0.621 119.255 119.914 -0.063 0.000 3.133 262 V HA 0.576 4.714 4.120 0.030 0.000 0.305 262 V C 1.162 177.208 176.094 -0.080 0.000 1.084 262 V CA 0.761 63.044 62.300 -0.027 0.000 1.089 262 V CB 1.423 33.260 31.823 0.024 0.000 1.073 262 V HN 0.737 nan 8.190 nan 0.000 0.477 263 D N 0.661 121.020 120.400 -0.068 0.000 2.103 263 D HA 0.064 4.722 4.640 0.030 0.000 0.199 263 D C -0.021 175.858 176.300 -0.701 0.000 0.978 263 D CA 1.936 55.744 54.000 -0.320 0.000 0.829 263 D CB 0.089 40.715 40.800 -0.290 0.000 0.981 263 D HN 0.547 nan 8.370 nan 0.000 0.464 264 F N 0.024 119.983 119.950 0.015 0.000 2.556 264 F HA 0.271 4.818 4.527 0.033 0.000 0.314 264 F C 0.070 175.785 175.800 -0.142 0.000 1.106 264 F CA -0.941 56.994 58.000 -0.108 0.000 0.911 264 F CB 2.182 41.166 39.000 -0.027 0.000 1.190 264 F HN -0.293 nan 8.300 nan 0.000 0.448 265 S N 1.617 117.207 115.700 -0.184 0.000 2.548 265 S HA 0.864 5.352 4.470 0.030 0.000 0.286 265 S C -1.443 172.967 174.600 -0.316 0.000 1.098 265 S CA -0.731 57.448 58.200 -0.035 0.000 0.930 265 S CB 1.731 64.993 63.200 0.103 0.000 1.070 265 S HN 0.342 nan 8.310 nan 0.000 0.480 266 F N 0.758 120.858 119.950 0.249 0.000 2.539 266 F HA 0.475 5.020 4.527 0.029 0.000 0.318 266 F C 0.154 176.093 175.800 0.232 0.000 1.135 266 F CA -0.545 57.572 58.000 0.195 0.000 0.915 266 F CB 1.993 41.080 39.000 0.146 0.000 1.176 266 F HN 0.625 nan 8.300 nan 0.000 0.440 267 E N 3.298 123.658 120.200 0.266 0.000 2.081 267 E HA 0.409 4.776 4.350 0.030 0.000 0.281 267 E C -0.878 175.848 176.600 0.210 0.000 0.986 267 E CA -0.140 56.369 56.400 0.182 0.000 0.796 267 E CB 1.598 31.333 29.700 0.058 0.000 1.085 267 E HN 0.508 nan 8.360 nan 0.000 0.398 268 V N 6.747 126.804 119.914 0.237 0.000 2.727 268 V HA 0.228 4.366 4.120 0.030 0.000 0.336 268 V C 0.720 176.919 176.094 0.174 0.000 1.228 268 V CA -0.052 62.362 62.300 0.190 0.000 1.270 268 V CB -0.370 31.560 31.823 0.178 0.000 1.486 268 V HN 0.615 nan 8.190 nan 0.000 0.638 269 I N 0.440 121.111 120.570 0.168 0.000 3.674 269 I HA 0.619 4.807 4.170 0.030 0.000 0.248 269 I C 1.494 177.709 176.117 0.164 0.000 1.134 269 I CA 0.688 62.086 61.300 0.163 0.000 1.519 269 I CB 0.647 38.746 38.000 0.164 0.000 1.598 269 I HN 0.419 nan 8.210 nan 0.000 0.442 270 G N 2.215 111.090 108.800 0.125 0.000 2.330 270 G HA2 -0.057 3.920 3.960 0.030 0.000 0.125 270 G HA3 -0.057 3.920 3.960 0.030 0.000 0.125 270 G C -0.366 174.560 174.900 0.044 0.000 1.060 270 G CA -0.736 44.418 45.100 0.090 0.000 0.743 270 G HN 0.160 nan 8.290 nan 0.000 0.480 271 R N -0.340 120.187 120.500 0.046 0.000 2.599 271 R HA 0.621 4.978 4.340 0.030 0.000 0.295 271 R C 1.521 177.833 176.300 0.019 0.000 0.963 271 R CA -0.970 55.148 56.100 0.030 0.000 0.883 271 R CB 1.453 31.780 30.300 0.045 0.000 1.171 271 R HN 0.099 nan 8.270 nan 0.000 0.450 272 L N 1.488 122.719 121.223 0.013 0.000 2.046 272 L HA -0.235 4.123 4.340 0.030 0.000 0.208 272 L C 1.829 178.714 176.870 0.025 0.000 1.077 272 L CA 1.488 56.340 54.840 0.021 0.000 0.747 272 L CB -0.415 41.653 42.059 0.015 0.000 0.896 272 L HN 0.749 nan 8.230 nan 0.000 0.432 273 D N -0.735 119.674 120.400 0.015 0.000 2.178 273 D HA -0.175 4.483 4.640 0.030 0.000 0.202 273 D C 1.880 178.164 176.300 -0.026 0.000 0.974 273 D CA 1.791 55.794 54.000 0.004 0.000 0.841 273 D CB -0.715 40.093 40.800 0.013 0.000 0.953 273 D HN 0.381 nan 8.370 nan 0.000 0.478 274 T N -2.147 112.387 114.554 -0.033 0.000 2.985 274 T HA 0.056 4.424 4.350 0.030 0.000 0.266 274 T C 2.194 176.769 174.700 -0.208 0.000 1.076 274 T CA 0.470 62.488 62.100 -0.136 0.000 1.135 274 T CB -0.355 68.478 68.868 -0.059 0.000 0.890 274 T HN 0.054 nan 8.240 nan 0.000 0.480 275 M N 0.980 120.550 119.600 -0.050 0.000 2.086 275 M HA -0.052 4.445 4.480 0.030 0.000 0.261 275 M C 2.457 178.793 176.300 0.061 0.000 1.067 275 M CA 1.414 56.753 55.300 0.065 0.000 1.116 275 M CB -0.554 32.145 32.600 0.165 0.000 1.348 275 M HN 0.134 nan 8.290 nan 0.000 0.407 276 V N -0.299 119.629 119.914 0.024 0.000 2.358 276 V HA -0.238 3.900 4.120 0.030 0.000 0.246 276 V C 2.296 178.265 176.094 -0.207 0.000 1.047 276 V CA 2.186 64.423 62.300 -0.105 0.000 1.035 276 V CB -1.119 30.672 31.823 -0.054 0.000 0.658 276 V HN 0.507 nan 8.190 nan 0.000 0.452 277 T N 0.569 115.006 114.554 -0.194 0.000 2.720 277 T HA -0.214 4.154 4.350 0.030 0.000 0.268 277 T C 2.061 176.569 174.700 -0.320 0.000 1.037 277 T CA 1.798 63.770 62.100 -0.213 0.000 1.144 277 T CB -0.441 68.326 68.868 -0.168 0.000 0.864 277 T HN 0.585 nan 8.240 nan 0.000 0.444 278 A N 1.020 123.497 122.820 -0.573 0.000 1.902 278 A HA -0.000 4.337 4.320 0.030 0.000 0.217 278 A C 2.233 179.644 177.584 -0.287 0.000 1.181 278 A CA 1.269 52.959 52.037 -0.577 0.000 0.623 278 A CB -0.745 17.870 19.000 -0.642 0.000 0.818 278 A HN 0.422 nan 8.150 nan 0.000 0.443 279 L N -0.055 120.950 121.223 -0.364 0.000 2.056 279 L HA -0.084 4.274 4.340 0.030 0.000 0.207 279 L C 2.454 179.093 176.870 -0.386 0.000 1.078 279 L CA 2.529 57.051 54.840 -0.531 0.000 0.749 279 L CB -0.582 40.829 42.059 -1.079 0.000 0.901 279 L HN 0.274 nan 8.230 nan 0.000 0.433 280 S N -0.977 114.535 115.700 -0.315 0.000 2.382 280 S HA -0.208 4.280 4.470 0.030 0.000 0.228 280 S C 2.076 176.578 174.600 -0.163 0.000 1.027 280 S CA 1.287 59.351 58.200 -0.227 0.000 0.991 280 S CB -0.925 62.170 63.200 -0.174 0.000 0.823 280 S HN 0.825 nan 8.310 nan 0.000 0.469 281 C N 1.908 121.144 119.300 -0.107 0.000 2.522 281 C HA 0.279 4.756 4.460 0.030 0.000 0.271 281 C C 1.562 176.506 174.990 -0.076 0.000 1.425 281 C CA -1.348 57.644 59.018 -0.044 0.000 1.751 281 C CB -2.476 25.315 27.740 0.085 0.000 1.775 281 C HN 0.673 nan 8.230 nan 0.000 0.557 282 C N 0.856 120.077 119.300 -0.131 0.000 2.534 282 C HA 0.429 4.907 4.460 0.030 0.000 0.385 282 C C 0.570 175.419 174.990 -0.234 0.000 1.264 282 C CA -0.618 58.299 59.018 -0.169 0.000 2.342 282 C CB 0.130 27.755 27.740 -0.191 0.000 2.564 282 C HN 0.678 nan 8.230 nan 0.000 0.603 283 Q N 1.815 121.433 119.800 -0.302 0.000 2.315 283 Q HA -0.002 4.356 4.340 0.030 0.000 0.289 283 Q C 1.442 177.180 176.000 -0.435 0.000 1.044 283 Q CA 0.980 56.525 55.803 -0.430 0.000 0.920 283 Q CB 0.751 29.038 28.738 -0.751 0.000 1.214 283 Q HN 1.034 nan 8.270 nan 0.000 0.392 284 E N 2.961 122.956 120.200 -0.341 0.000 2.153 284 E HA -0.185 4.183 4.350 0.030 0.000 0.194 284 E C 1.003 177.446 176.600 -0.261 0.000 0.988 284 E CA 1.329 57.571 56.400 -0.264 0.000 0.811 284 E CB -0.021 29.564 29.700 -0.192 0.000 0.746 284 E HN 0.582 nan 8.360 nan 0.000 0.466 285 A N 0.344 122.961 122.820 -0.340 0.000 2.044 285 A HA 0.043 4.381 4.320 0.030 0.000 0.213 285 A C 1.054 178.561 177.584 -0.129 0.000 1.169 285 A CA 0.702 52.616 52.037 -0.204 0.000 0.724 285 A CB -0.205 18.726 19.000 -0.116 0.000 0.840 285 A HN 0.572 nan 8.150 nan 0.000 0.463 286 Y N -3.360 116.875 120.300 -0.109 0.000 2.791 286 Y HA 0.515 5.083 4.550 0.029 0.000 0.263 286 Y C 0.647 176.432 175.900 -0.191 0.000 1.089 286 Y CA -1.252 56.773 58.100 -0.124 0.000 1.253 286 Y CB -0.852 37.541 38.460 -0.113 0.000 1.360 286 Y HN 0.077 nan 8.280 nan 0.000 0.569 287 G N 1.300 109.936 108.800 -0.273 0.000 2.544 287 G HA2 0.456 4.434 3.960 0.030 0.000 0.242 287 G HA3 0.456 4.434 3.960 0.030 0.000 0.242 287 G C -0.977 173.801 174.900 -0.203 0.000 1.247 287 G CA -0.127 44.815 45.100 -0.263 0.000 0.840 287 G HN 0.115 nan 8.290 nan 0.000 0.578 288 V N 0.379 120.145 119.914 -0.246 0.000 2.588 288 V HA 0.635 4.773 4.120 0.030 0.000 0.304 288 V C -0.062 175.961 176.094 -0.118 0.000 1.042 288 V CA -0.711 61.521 62.300 -0.112 0.000 0.877 288 V CB 1.937 33.765 31.823 0.009 0.000 0.996 288 V HN 0.823 nan 8.190 nan 0.000 0.425 289 S N 3.403 119.067 115.700 -0.059 0.000 2.532 289 S HA 0.772 5.260 4.470 0.030 0.000 0.299 289 S C -1.119 173.524 174.600 0.070 0.000 1.105 289 S CA -0.428 57.732 58.200 -0.067 0.000 1.018 289 S CB 1.614 64.765 63.200 -0.083 0.000 1.021 289 S HN 0.476 nan 8.310 nan 0.000 0.483 290 V N 6.348 126.204 119.914 -0.096 0.000 2.417 290 V HA 0.493 4.631 4.120 0.030 0.000 0.291 290 V C -0.176 175.969 176.094 0.085 0.000 1.024 290 V CA -0.671 61.628 62.300 -0.000 0.000 0.861 290 V CB 1.468 33.276 31.823 -0.026 0.000 0.985 290 V HN 0.835 nan 8.190 nan 0.000 0.436 291 I N 4.926 125.523 120.570 0.045 0.000 2.352 291 I HA 0.227 4.415 4.170 0.030 0.000 0.290 291 I C 0.670 176.811 176.117 0.040 0.000 1.036 291 I CA 0.143 61.460 61.300 0.028 0.000 1.336 291 I CB 1.482 39.418 38.000 -0.107 0.000 1.407 291 I HN 0.417 nan 8.210 nan 0.000 0.497 292 V N 5.046 125.017 119.914 0.095 0.000 3.371 292 V HA 0.169 4.307 4.120 0.030 0.000 0.246 292 V C 1.249 177.400 176.094 0.095 0.000 1.303 292 V CA 0.127 62.486 62.300 0.099 0.000 1.156 292 V CB 0.328 32.235 31.823 0.140 0.000 0.929 292 V HN 0.848 nan 8.190 nan 0.000 0.459 293 G N 0.846 109.708 108.800 0.102 0.000 2.432 293 G HA2 0.340 4.318 3.960 0.030 0.000 0.239 293 G HA3 0.340 4.318 3.960 0.030 0.000 0.239 293 G C -0.472 174.475 174.900 0.078 0.000 1.291 293 G CA 0.127 45.294 45.100 0.112 0.000 0.863 293 G HN 0.108 nan 8.290 nan 0.000 0.560 294 V N 5.778 125.763 119.914 0.119 0.000 2.364 294 V HA 0.299 4.436 4.120 0.030 0.000 0.272 294 V C -1.484 174.576 176.094 -0.057 0.000 1.036 294 V CA -1.161 61.169 62.300 0.050 0.000 0.880 294 V CB 1.441 33.347 31.823 0.138 0.000 0.991 294 V HN 0.704 nan 8.190 nan 0.000 0.460 295 P HA 0.401 nan 4.420 nan 0.000 0.278 295 P C -2.869 174.354 177.300 -0.128 0.000 1.258 295 P CA -2.400 60.647 63.100 -0.089 0.000 0.811 295 P CB 0.337 32.002 31.700 -0.059 0.000 1.063 296 P HA 0.042 nan 4.420 nan 0.000 0.264 296 P C -0.218 177.039 177.300 -0.072 0.000 1.193 296 P CA 0.417 63.454 63.100 -0.106 0.000 0.763 296 P CB -0.198 31.460 31.700 -0.071 0.000 0.810 297 D N 2.453 122.815 120.400 -0.064 0.000 2.525 297 D HA -0.017 4.641 4.640 0.030 0.000 0.235 297 D C 0.159 176.441 176.300 -0.030 0.000 1.137 297 D CA 1.145 55.121 54.000 -0.040 0.000 0.868 297 D CB 0.014 40.798 40.800 -0.027 0.000 1.180 297 D HN 0.311 nan 8.370 nan 0.000 0.465 298 S N 0.404 116.088 115.700 -0.027 0.000 3.382 298 S HA -0.248 4.240 4.470 0.030 0.000 0.293 298 S C -0.219 174.368 174.600 -0.022 0.000 1.262 298 S CA 0.632 58.819 58.200 -0.021 0.000 0.969 298 S CB -1.377 61.814 63.200 -0.015 0.000 1.136 298 S HN 0.724 nan 8.310 nan 0.000 0.635 299 Q N 0.703 120.487 119.800 -0.027 0.000 2.256 299 Q HA 0.498 4.855 4.340 0.030 0.000 0.257 299 Q C -0.402 175.584 176.000 -0.024 0.000 0.936 299 Q CA -0.691 55.098 55.803 -0.023 0.000 0.903 299 Q CB 0.852 29.576 28.738 -0.023 0.000 1.263 299 Q HN 0.207 nan 8.270 nan 0.000 0.440 300 N N 1.332 120.022 118.700 -0.016 0.000 2.487 300 N HA 0.389 5.146 4.740 0.030 0.000 0.292 300 N C -0.924 174.585 175.510 -0.001 0.000 1.108 300 N CA -0.520 52.522 53.050 -0.013 0.000 0.956 300 N CB 0.896 39.378 38.487 -0.008 0.000 1.176 300 N HN 0.368 nan 8.380 nan 0.000 0.484 301 L N -1.344 119.884 121.223 0.008 0.000 2.387 301 L HA 0.770 5.128 4.340 0.030 0.000 0.266 301 L C 0.358 177.255 176.870 0.045 0.000 1.059 301 L CA -0.606 54.255 54.840 0.035 0.000 0.801 301 L CB 1.058 43.158 42.059 0.069 0.000 1.223 301 L HN 0.340 nan 8.230 nan 0.000 0.456 302 S N 1.530 117.257 115.700 0.046 0.000 2.502 302 S HA 0.902 5.389 4.470 0.030 0.000 0.304 302 S C -0.598 174.028 174.600 0.044 0.000 1.097 302 S CA -0.641 57.582 58.200 0.039 0.000 1.045 302 S CB 0.694 63.905 63.200 0.020 0.000 1.019 302 S HN 0.855 nan 8.310 nan 0.000 0.481 303 M N 2.993 122.621 119.600 0.047 0.000 2.622 303 M HA 0.610 5.108 4.480 0.030 0.000 0.276 303 M C -1.167 175.131 176.300 -0.003 0.000 1.265 303 M CA -0.806 54.503 55.300 0.015 0.000 0.850 303 M CB 1.070 33.694 32.600 0.039 0.000 1.720 303 M HN 0.398 nan 8.290 nan 0.000 0.465 304 N N 1.672 120.347 118.700 -0.042 0.000 2.426 304 N HA 0.474 5.232 4.740 0.030 0.000 0.257 304 N C -2.138 173.341 175.510 -0.053 0.000 1.002 304 N CA -1.995 51.030 53.050 -0.042 0.000 0.942 304 N CB 1.386 39.842 38.487 -0.052 0.000 1.112 304 N HN 0.543 nan 8.380 nan 0.000 0.499 305 P HA -0.078 nan 4.420 nan 0.000 0.230 305 P C 1.264 178.539 177.300 -0.042 0.000 1.158 305 P CA 0.499 63.587 63.100 -0.020 0.000 0.769 305 P CB 0.257 31.958 31.700 0.002 0.000 0.807 306 M N -0.463 119.106 119.600 -0.051 0.000 2.358 306 M HA -0.055 4.442 4.480 0.030 0.000 0.264 306 M C 1.784 178.032 176.300 -0.087 0.000 1.064 306 M CA 1.421 56.685 55.300 -0.060 0.000 1.093 306 M CB -1.139 31.427 32.600 -0.056 0.000 1.401 306 M HN -0.190 nan 8.290 nan 0.000 0.440 307 L N -1.120 120.032 121.223 -0.118 0.000 2.131 307 L HA -0.215 4.143 4.340 0.030 0.000 0.210 307 L C 2.021 178.794 176.870 -0.162 0.000 1.092 307 L CA 1.032 55.770 54.840 -0.169 0.000 0.759 307 L CB -0.616 41.292 42.059 -0.251 0.000 0.903 307 L HN 0.371 nan 8.230 nan 0.000 0.435 308 L N -1.484 119.669 121.223 -0.117 0.000 2.168 308 L HA -0.125 4.233 4.340 0.030 0.000 0.203 308 L C 2.356 179.193 176.870 -0.055 0.000 1.078 308 L CA 0.275 55.069 54.840 -0.077 0.000 0.780 308 L CB -0.346 41.704 42.059 -0.016 0.000 0.939 308 L HN 0.144 nan 8.230 nan 0.000 0.451 309 L N 0.272 121.466 121.223 -0.047 0.000 2.187 309 L HA -0.190 4.168 4.340 0.030 0.000 0.213 309 L C 2.685 179.528 176.870 -0.043 0.000 1.100 309 L CA 1.761 56.579 54.840 -0.036 0.000 0.765 309 L CB -0.383 41.658 42.059 -0.031 0.000 0.904 309 L HN 0.341 nan 8.230 nan 0.000 0.437 310 S N -1.724 113.938 115.700 -0.063 0.000 2.447 310 S HA 0.161 4.649 4.470 0.030 0.000 0.233 310 S C 1.556 176.115 174.600 -0.069 0.000 1.006 310 S CA 0.606 58.765 58.200 -0.069 0.000 0.957 310 S CB -0.027 63.117 63.200 -0.092 0.000 0.773 310 S HN 0.601 nan 8.310 nan 0.000 0.507 311 G N 0.479 109.238 108.800 -0.068 0.000 2.559 311 G HA2 -0.083 3.894 3.960 0.030 0.000 0.202 311 G HA3 -0.083 3.894 3.960 0.030 0.000 0.202 311 G C 0.075 174.935 174.900 -0.067 0.000 0.992 311 G CA -0.712 44.357 45.100 -0.052 0.000 0.764 311 G HN 0.426 nan 8.290 nan 0.000 0.525 312 R N 0.625 121.063 120.500 -0.104 0.000 2.784 312 R HA 0.506 4.864 4.340 0.030 0.000 0.266 312 R C -0.389 175.878 176.300 -0.055 0.000 1.044 312 R CA 0.704 56.732 56.100 -0.119 0.000 1.151 312 R CB 0.373 30.560 30.300 -0.188 0.000 1.037 312 R HN 0.115 nan 8.270 nan 0.000 0.478 313 T N 1.328 115.861 114.554 -0.035 0.000 2.807 313 T HA 0.251 4.619 4.350 0.030 0.000 0.279 313 T C -1.414 173.351 174.700 0.110 0.000 0.993 313 T CA -0.483 61.641 62.100 0.040 0.000 0.970 313 T CB 0.879 69.770 68.868 0.039 0.000 0.950 313 T HN 0.377 nan 8.240 nan 0.000 0.441 314 W N 5.600 126.865 121.300 -0.059 0.000 2.600 314 W HA 0.614 5.292 4.660 0.030 0.000 0.325 314 W C -0.646 175.838 176.519 -0.058 0.000 1.034 314 W CA -1.564 55.739 57.345 -0.069 0.000 1.226 314 W CB 0.992 30.411 29.460 -0.068 0.000 1.379 314 W HN 0.681 nan 8.180 nan 0.000 0.466 315 K N 3.628 124.095 120.400 0.111 0.000 2.522 315 K HA 0.924 5.262 4.320 0.030 0.000 0.275 315 K C -0.634 175.893 176.600 -0.122 0.000 1.006 315 K CA -1.021 55.234 56.287 -0.055 0.000 0.890 315 K CB 1.803 34.296 32.500 -0.011 0.000 1.475 315 K HN 0.520 nan 8.250 nan 0.000 0.441 316 G N -0.589 108.124 108.800 -0.145 0.000 2.798 316 G HA2 0.832 4.809 3.960 0.030 0.000 0.286 316 G HA3 0.832 4.809 3.960 0.030 0.000 0.286 316 G C -1.668 173.171 174.900 -0.101 0.000 1.389 316 G CA -0.612 44.409 45.100 -0.132 0.000 0.894 316 G HN 0.823 nan 8.290 nan 0.000 0.488 317 A N -0.705 122.068 122.820 -0.078 0.000 2.601 317 A HA 0.661 4.999 4.320 0.030 0.000 0.291 317 A C -1.710 175.857 177.584 -0.029 0.000 1.075 317 A CA -0.515 51.478 52.037 -0.073 0.000 0.671 317 A CB 1.205 20.177 19.000 -0.046 0.000 1.277 317 A HN 0.645 nan 8.150 nan 0.000 0.417 318 I N 0.936 121.500 120.570 -0.010 0.000 2.412 318 I HA 0.462 4.650 4.170 0.030 0.000 0.296 318 I C 0.425 176.708 176.117 0.278 0.000 0.987 318 I CA -0.127 61.255 61.300 0.135 0.000 1.180 318 I CB 0.960 39.015 38.000 0.091 0.000 1.340 318 I HN 0.953 nan 8.210 nan 0.000 0.455 319 F N 5.631 125.696 119.950 0.191 0.000 3.091 319 F HA -0.239 4.297 4.527 0.015 0.000 0.288 319 F C 1.272 177.152 175.800 0.133 0.000 0.907 319 F CA 0.872 58.978 58.000 0.178 0.000 1.028 319 F CB -1.251 37.742 39.000 -0.011 0.000 1.022 319 F HN 0.885 nan 8.300 nan 0.000 0.665 320 G N 0.281 109.068 108.800 -0.020 0.000 2.296 320 G HA2 0.086 4.063 3.960 0.030 0.000 0.282 320 G HA3 0.086 4.063 3.960 0.030 0.000 0.282 320 G C 2.135 176.792 174.900 -0.405 0.000 1.014 320 G CA 1.241 46.200 45.100 -0.236 0.000 0.812 320 G HN 2.386 nan 8.290 nan 0.000 0.508 321 G N -2.289 106.404 108.800 -0.179 0.000 2.166 321 G HA2 -0.231 3.747 3.960 0.030 0.000 0.260 321 G HA3 -0.231 3.747 3.960 0.030 0.000 0.260 321 G C 0.303 175.119 174.900 -0.139 0.000 0.986 321 G CA 0.540 45.548 45.100 -0.155 0.000 0.683 321 G HN 1.116 nan 8.290 nan 0.000 0.527 322 F N 1.094 121.039 119.950 -0.007 0.000 2.427 322 F HA 0.435 4.986 4.527 0.040 0.000 0.352 322 F C 1.253 177.146 175.800 0.155 0.000 1.100 322 F CA -0.659 57.358 58.000 0.028 0.000 1.191 322 F CB 0.941 39.865 39.000 -0.126 0.000 1.128 322 F HN -0.097 nan 8.300 nan 0.000 0.533 323 K N 2.136 122.727 120.400 0.319 0.000 2.382 323 K HA 0.037 4.375 4.320 0.030 0.000 0.286 323 K C 1.130 177.867 176.600 0.229 0.000 1.062 323 K CA 0.151 56.568 56.287 0.218 0.000 1.000 323 K CB 0.489 33.081 32.500 0.154 0.000 0.954 323 K HN 0.796 nan 8.250 nan 0.000 0.470 324 S N 3.223 119.035 115.700 0.188 0.000 2.371 324 S HA -0.181 4.306 4.470 0.030 0.000 0.224 324 S C 1.845 176.504 174.600 0.099 0.000 1.029 324 S CA 0.798 59.115 58.200 0.194 0.000 0.978 324 S CB -0.016 63.116 63.200 -0.114 0.000 0.833 324 S HN 0.632 nan 8.310 nan 0.000 0.466 325 K N 0.906 121.332 120.400 0.043 0.000 2.305 325 K HA -0.000 4.338 4.320 0.030 0.000 0.199 325 K C 1.038 177.661 176.600 0.038 0.000 1.047 325 K CA 1.012 57.314 56.287 0.024 0.000 0.976 325 K CB -0.035 32.467 32.500 0.003 0.000 0.765 325 K HN 0.242 nan 8.250 nan 0.000 0.474 326 D N -0.120 120.314 120.400 0.056 0.000 2.123 326 D HA -0.060 4.598 4.640 0.030 0.000 0.200 326 D C 1.708 178.036 176.300 0.047 0.000 0.976 326 D CA 1.071 55.104 54.000 0.054 0.000 0.831 326 D CB 0.069 40.912 40.800 0.071 0.000 0.974 326 D HN 0.085 nan 8.370 nan 0.000 0.469 327 S N -0.025 115.706 115.700 0.052 0.000 2.406 327 S HA -0.031 4.457 4.470 0.030 0.000 0.224 327 S C 2.323 176.868 174.600 -0.091 0.000 1.030 327 S CA 0.133 58.308 58.200 -0.042 0.000 0.958 327 S CB -0.020 63.093 63.200 -0.145 0.000 0.811 327 S HN 0.036 nan 8.310 nan 0.000 0.489 328 V N 3.099 123.012 119.914 -0.002 0.000 2.332 328 V HA -0.106 4.032 4.120 0.030 0.000 0.248 328 V C -0.888 175.216 176.094 0.017 0.000 1.055 328 V CA 1.793 64.106 62.300 0.021 0.000 1.038 328 V CB -1.520 30.355 31.823 0.086 0.000 0.651 328 V HN 0.343 nan 8.190 nan 0.000 0.450 329 P HA -0.088 nan 4.420 nan 0.000 0.219 329 P C 1.546 178.862 177.300 0.026 0.000 1.150 329 P CA 1.246 64.359 63.100 0.023 0.000 0.814 329 P CB -0.017 31.695 31.700 0.020 0.000 0.787 330 K N -0.512 119.899 120.400 0.018 0.000 2.097 330 K HA -0.025 4.313 4.320 0.030 0.000 0.205 330 K C 2.060 178.692 176.600 0.053 0.000 1.050 330 K CA 1.003 57.307 56.287 0.029 0.000 0.938 330 K CB -0.689 31.827 32.500 0.025 0.000 0.718 330 K HN 0.138 nan 8.250 nan 0.000 0.442 331 L N 0.636 121.879 121.223 0.033 0.000 2.042 331 L HA -0.212 4.145 4.340 0.030 0.000 0.210 331 L C 2.332 179.338 176.870 0.226 0.000 1.076 331 L CA 0.986 55.910 54.840 0.139 0.000 0.749 331 L CB -0.470 41.587 42.059 -0.004 0.000 0.893 331 L HN -0.012 nan 8.230 nan 0.000 0.432 332 V N -0.134 119.850 119.914 0.117 0.000 2.343 332 V HA -0.292 3.846 4.120 0.030 0.000 0.247 332 V C 2.736 178.880 176.094 0.082 0.000 1.051 332 V CA 1.752 64.115 62.300 0.104 0.000 1.036 332 V CB -0.868 30.990 31.823 0.058 0.000 0.654 332 V HN 0.488 nan 8.190 nan 0.000 0.451 333 A N 0.085 122.935 122.820 0.050 0.000 1.883 333 A HA -0.281 4.056 4.320 0.030 0.000 0.217 333 A C 1.991 179.558 177.584 -0.027 0.000 1.186 333 A CA 2.164 54.208 52.037 0.012 0.000 0.624 333 A CB -0.721 18.288 19.000 0.015 0.000 0.822 333 A HN 0.545 nan 8.150 nan 0.000 0.444 334 D N -1.184 119.218 120.400 0.004 0.000 2.149 334 D HA -0.142 4.516 4.640 0.030 0.000 0.198 334 D C 1.567 177.669 176.300 -0.331 0.000 0.990 334 D CA 1.281 55.247 54.000 -0.056 0.000 0.839 334 D CB -0.436 40.446 40.800 0.136 0.000 0.948 334 D HN 0.502 nan 8.370 nan 0.000 0.460 335 F N 1.036 120.602 119.950 -0.639 0.000 2.186 335 F HA -0.132 4.408 4.527 0.022 0.000 0.299 335 F C 2.043 177.551 175.800 -0.486 0.000 1.090 335 F CA 1.006 58.418 58.000 -0.981 0.000 1.307 335 F CB -0.097 38.481 39.000 -0.704 0.000 1.019 335 F HN -0.195 nan 8.300 nan 0.000 0.489 336 M N 0.266 119.656 119.600 -0.351 0.000 2.319 336 M HA 0.042 4.540 4.480 0.030 0.000 0.265 336 M C 2.158 178.258 176.300 -0.334 0.000 1.068 336 M CA 1.216 56.310 55.300 -0.343 0.000 1.118 336 M CB -1.898 30.631 32.600 -0.119 0.000 1.395 336 M HN 0.293 nan 8.290 nan 0.000 0.435 337 A N -0.515 122.136 122.820 -0.281 0.000 2.278 337 A HA 0.039 4.376 4.320 0.030 0.000 0.212 337 A C 1.245 178.668 177.584 -0.268 0.000 1.213 337 A CA 0.227 52.132 52.037 -0.220 0.000 0.840 337 A CB -0.453 18.467 19.000 -0.133 0.000 0.866 337 A HN 0.553 nan 8.150 nan 0.000 0.489 338 K N -1.154 118.991 120.400 -0.426 0.000 3.117 338 K HA -0.195 4.143 4.320 0.030 0.000 0.269 338 K C 0.404 176.832 176.600 -0.287 0.000 1.098 338 K CA 0.919 56.946 56.287 -0.434 0.000 0.785 338 K CB -0.746 31.571 32.500 -0.304 0.000 1.242 338 K HN 0.331 nan 8.250 nan 0.000 0.491 339 K N -0.321 119.905 120.400 -0.290 0.000 2.217 339 K HA -0.011 4.326 4.320 0.030 0.000 0.202 339 K C 0.959 177.583 176.600 0.039 0.000 1.051 339 K CA 1.507 57.746 56.287 -0.079 0.000 0.952 339 K CB -0.191 32.324 32.500 0.026 0.000 0.736 339 K HN 0.450 nan 8.250 nan 0.000 0.453 340 F N -2.187 117.728 119.950 -0.058 0.000 2.664 340 F HA 0.735 5.273 4.527 0.018 0.000 0.317 340 F C -0.890 174.881 175.800 -0.049 0.000 1.108 340 F CA -2.040 55.931 58.000 -0.047 0.000 0.957 340 F CB 0.849 39.759 39.000 -0.150 0.000 1.365 340 F HN -0.213 nan 8.300 nan 0.000 0.475 341 A N 1.127 124.086 122.820 0.233 0.000 2.325 341 A HA 0.793 5.131 4.320 0.030 0.000 0.333 341 A C -0.436 177.286 177.584 0.230 0.000 1.155 341 A CA -0.717 51.429 52.037 0.181 0.000 0.814 341 A CB 1.194 20.269 19.000 0.126 0.000 1.206 341 A HN 0.986 nan 8.150 nan 0.000 0.482 342 L N -0.043 121.309 121.223 0.215 0.000 2.717 342 L HA 0.120 4.478 4.340 0.030 0.000 0.239 342 L C 0.990 177.901 176.870 0.068 0.000 1.086 342 L CA 0.078 54.948 54.840 0.050 0.000 0.897 342 L CB -0.025 41.919 42.059 -0.193 0.000 1.214 342 L HN 0.642 nan 8.230 nan 0.000 0.508 343 D N 1.243 121.702 120.400 0.099 0.000 2.158 343 D HA -0.145 4.513 4.640 0.030 0.000 0.197 343 D C -0.709 175.627 176.300 0.059 0.000 0.995 343 D CA 1.392 55.433 54.000 0.068 0.000 0.846 343 D CB -1.166 39.671 40.800 0.062 0.000 0.941 343 D HN 0.249 nan 8.370 nan 0.000 0.456 344 P HA -0.048 nan 4.420 nan 0.000 0.225 344 P C 1.426 178.771 177.300 0.076 0.000 1.148 344 P CA 0.697 63.840 63.100 0.072 0.000 0.779 344 P CB -0.030 31.724 31.700 0.090 0.000 0.780 345 L N -1.873 119.400 121.223 0.084 0.000 2.341 345 L HA 0.086 4.444 4.340 0.030 0.000 0.214 345 L C 1.070 177.978 176.870 0.064 0.000 1.115 345 L CA 0.222 55.112 54.840 0.084 0.000 0.820 345 L CB -0.311 41.810 42.059 0.103 0.000 0.944 345 L HN -0.095 nan 8.230 nan 0.000 0.452 346 I N 0.448 121.048 120.570 0.049 0.000 2.297 346 I HA 0.037 4.224 4.170 0.030 0.000 0.291 346 I C 1.252 177.384 176.117 0.024 0.000 1.033 346 I CA -0.051 61.272 61.300 0.039 0.000 1.253 346 I CB 1.502 39.517 38.000 0.024 0.000 1.396 346 I HN 0.069 nan 8.210 nan 0.000 0.476 347 T N 0.611 115.193 114.554 0.047 0.000 3.000 347 T HA 0.209 4.577 4.350 0.030 0.000 0.248 347 T C 0.353 174.898 174.700 -0.258 0.000 1.034 347 T CA 0.263 62.338 62.100 -0.043 0.000 1.060 347 T CB 0.039 68.954 68.868 0.079 0.000 0.983 347 T HN 0.506 nan 8.240 nan 0.000 0.482 348 H N -0.430 118.630 119.070 -0.016 0.000 2.974 348 H HA 0.725 5.298 4.556 0.029 0.000 0.366 348 H C -1.545 173.765 175.328 -0.029 0.000 1.155 348 H CA -0.742 55.291 56.048 -0.025 0.000 1.186 348 H CB 2.270 32.011 29.762 -0.035 0.000 1.799 348 H HN 0.042 nan 8.280 nan 0.000 0.541 349 V N 4.206 124.168 119.914 0.080 0.000 2.531 349 V HA 0.488 4.626 4.120 0.030 0.000 0.301 349 V C -0.658 175.448 176.094 0.020 0.000 1.034 349 V CA -0.572 61.747 62.300 0.032 0.000 0.865 349 V CB 1.649 33.478 31.823 0.012 0.000 0.995 349 V HN 0.515 nan 8.190 nan 0.000 0.424 350 L N 5.610 126.826 121.223 -0.010 0.000 2.376 350 L HA 0.626 4.983 4.340 0.030 0.000 0.258 350 L C -2.601 174.233 176.870 -0.061 0.000 1.013 350 L CA -2.000 52.820 54.840 -0.033 0.000 0.822 350 L CB 3.486 45.513 42.059 -0.053 0.000 1.388 350 L HN 0.395 nan 8.230 nan 0.000 0.413 351 P HA -0.005 nan 4.420 nan 0.000 0.271 351 P C 0.584 177.810 177.300 -0.123 0.000 1.218 351 P CA -0.186 62.871 63.100 -0.072 0.000 0.780 351 P CB 0.648 32.322 31.700 -0.044 0.000 0.901 352 F N 3.209 122.935 119.950 -0.373 0.000 2.115 352 F HA -0.259 4.287 4.527 0.031 0.000 0.300 352 F C 1.663 177.276 175.800 -0.311 0.000 1.092 352 F CA 2.021 59.715 58.000 -0.510 0.000 1.245 352 F CB -0.838 37.654 39.000 -0.848 0.000 0.995 352 F HN 0.305 nan 8.300 nan 0.000 0.481 353 E N 0.070 120.045 120.200 -0.375 0.000 2.331 353 E HA -0.173 4.195 4.350 0.030 0.000 0.199 353 E C 1.289 177.690 176.600 -0.332 0.000 1.008 353 E CA 1.169 57.328 56.400 -0.402 0.000 0.843 353 E CB -0.286 29.319 29.700 -0.158 0.000 0.761 353 E HN 0.420 nan 8.360 nan 0.000 0.507 354 K N 0.287 120.528 120.400 -0.265 0.000 2.570 354 K HA 0.203 4.541 4.320 0.030 0.000 0.210 354 K C 1.271 177.749 176.600 -0.204 0.000 1.048 354 K CA -0.173 56.003 56.287 -0.185 0.000 1.167 354 K CB 0.143 32.573 32.500 -0.117 0.000 0.892 354 K HN 0.150 nan 8.250 nan 0.000 0.480 355 I N 1.101 121.470 120.570 -0.335 0.000 2.194 355 I HA -0.398 3.790 4.170 0.030 0.000 0.246 355 I C 1.462 177.547 176.117 -0.053 0.000 1.093 355 I CA 1.561 62.678 61.300 -0.306 0.000 1.355 355 I CB 0.121 37.750 38.000 -0.618 0.000 1.046 355 I HN 0.342 nan 8.210 nan 0.000 0.413 356 N N 0.808 119.483 118.700 -0.042 0.000 2.120 356 N HA -0.214 4.544 4.740 0.030 0.000 0.188 356 N C 1.687 177.241 175.510 0.073 0.000 1.024 356 N CA 1.528 54.623 53.050 0.076 0.000 0.852 356 N CB -0.326 38.178 38.487 0.028 0.000 1.003 356 N HN 0.545 nan 8.380 nan 0.000 0.424 357 E N 0.212 120.410 120.200 -0.004 0.000 2.085 357 E HA -0.123 4.245 4.350 0.030 0.000 0.194 357 E C 2.009 178.584 176.600 -0.042 0.000 0.994 357 E CA 1.036 57.423 56.400 -0.023 0.000 0.801 357 E CB -0.238 29.433 29.700 -0.048 0.000 0.743 357 E HN 0.400 nan 8.360 nan 0.000 0.453 358 G N 0.378 109.142 108.800 -0.059 0.000 2.418 358 G HA2 -0.244 3.733 3.960 0.030 0.000 0.217 358 G HA3 -0.244 3.733 3.960 0.030 0.000 0.217 358 G C 1.239 176.044 174.900 -0.158 0.000 1.158 358 G CA 0.439 45.454 45.100 -0.142 0.000 0.771 358 G HN 0.148 nan 8.290 nan 0.000 0.545 359 F N 1.368 121.269 119.950 -0.081 0.000 2.259 359 F HA 0.057 4.602 4.527 0.029 0.000 0.298 359 F C 2.334 178.119 175.800 -0.024 0.000 1.088 359 F CA 1.147 59.139 58.000 -0.014 0.000 1.358 359 F CB 0.101 39.150 39.000 0.083 0.000 1.040 359 F HN 0.065 nan 8.300 nan 0.000 0.505 360 D N 0.137 120.605 120.400 0.114 0.000 2.144 360 D HA -0.122 4.536 4.640 0.030 0.000 0.200 360 D C 2.449 178.732 176.300 -0.028 0.000 0.978 360 D CA 0.989 55.013 54.000 0.041 0.000 0.833 360 D CB -0.484 40.327 40.800 0.019 0.000 0.961 360 D HN 0.248 nan 8.370 nan 0.000 0.470 361 L N 0.154 121.318 121.223 -0.098 0.000 2.046 361 L HA -0.155 4.203 4.340 0.030 0.000 0.208 361 L C 2.395 179.178 176.870 -0.146 0.000 1.077 361 L CA 0.539 55.269 54.840 -0.184 0.000 0.747 361 L CB -0.294 41.534 42.059 -0.386 0.000 0.896 361 L HN 0.067 nan 8.230 nan 0.000 0.432 362 L N -0.098 121.039 121.223 -0.143 0.000 2.027 362 L HA -0.178 4.180 4.340 0.030 0.000 0.206 362 L C 2.682 179.530 176.870 -0.036 0.000 1.074 362 L CA 1.680 56.456 54.840 -0.108 0.000 0.745 362 L CB -0.392 41.565 42.059 -0.169 0.000 0.898 362 L HN 0.063 nan 8.230 nan 0.000 0.433 363 R N -0.605 119.897 120.500 0.003 0.000 2.152 363 R HA -0.082 4.276 4.340 0.030 0.000 0.232 363 R C 2.258 178.569 176.300 0.018 0.000 1.117 363 R CA 1.264 57.385 56.100 0.035 0.000 0.981 363 R CB -0.511 29.829 30.300 0.067 0.000 0.870 363 R HN 0.643 nan 8.270 nan 0.000 0.451 364 S N -0.983 114.717 115.700 -0.001 0.000 2.562 364 S HA 0.091 4.579 4.470 0.030 0.000 0.221 364 S C 1.488 176.086 174.600 -0.004 0.000 0.975 364 S CA 0.507 58.706 58.200 -0.002 0.000 0.918 364 S CB 0.579 63.772 63.200 -0.011 0.000 0.772 364 S HN 0.500 nan 8.310 nan 0.000 0.531 365 G N 0.986 109.782 108.800 -0.006 0.000 2.175 365 G HA2 -0.267 3.710 3.960 0.030 0.000 0.244 365 G HA3 -0.267 3.710 3.960 0.030 0.000 0.244 365 G C 0.611 175.511 174.900 -0.000 0.000 0.982 365 G CA 0.359 45.458 45.100 -0.002 0.000 0.641 365 G HN 0.554 nan 8.290 nan 0.000 0.527 366 E N 0.494 120.688 120.200 -0.010 0.000 2.107 366 E HA 0.110 4.478 4.350 0.030 0.000 0.191 366 E C 1.778 178.418 176.600 0.066 0.000 0.982 366 E CA 1.052 57.464 56.400 0.020 0.000 0.809 366 E CB 0.003 29.705 29.700 0.004 0.000 0.756 366 E HN 0.704 nan 8.360 nan 0.000 0.459 367 S N -0.455 115.238 115.700 -0.012 0.000 2.722 367 S HA 0.322 4.810 4.470 0.030 0.000 0.292 367 S C 0.772 175.405 174.600 0.054 0.000 1.135 367 S CA -0.920 57.312 58.200 0.054 0.000 1.003 367 S CB 1.440 64.544 63.200 -0.160 0.000 1.067 367 S HN -0.081 nan 8.310 nan 0.000 0.546 368 I N -0.081 120.544 120.570 0.092 0.000 4.518 368 I HA 0.330 4.518 4.170 0.030 0.000 0.231 368 I C 0.591 176.730 176.117 0.037 0.000 1.003 368 I CA 0.469 61.805 61.300 0.061 0.000 1.610 368 I CB -0.611 37.434 38.000 0.074 0.000 1.481 368 I HN 0.499 nan 8.210 nan 0.000 0.462 369 R N 1.513 122.045 120.500 0.052 0.000 2.310 369 R HA 0.391 4.749 4.340 0.030 0.000 0.324 369 R C -0.915 175.408 176.300 0.038 0.000 0.955 369 R CA -0.332 55.782 56.100 0.024 0.000 0.830 369 R CB 1.099 31.419 30.300 0.033 0.000 1.154 369 R HN 0.195 nan 8.270 nan 0.000 0.458 370 T N 4.398 118.941 114.554 -0.018 0.000 2.780 370 T HA 0.352 4.720 4.350 0.030 0.000 0.294 370 T C 0.628 175.313 174.700 -0.026 0.000 0.949 370 T CA -0.272 61.820 62.100 -0.013 0.000 1.074 370 T CB 0.609 69.413 68.868 -0.107 0.000 0.910 370 T HN 0.180 nan 8.240 nan 0.000 0.501 371 I N 4.543 125.114 120.570 0.001 0.000 2.331 371 I HA 0.327 4.515 4.170 0.030 0.000 0.292 371 I C 0.120 176.225 176.117 -0.019 0.000 0.998 371 I CA -0.765 60.535 61.300 0.001 0.000 1.267 371 I CB 0.911 38.919 38.000 0.013 0.000 1.386 371 I HN 0.479 nan 8.210 nan 0.000 0.476 372 L N 6.310 127.515 121.223 -0.030 0.000 2.289 372 L HA 0.449 4.807 4.340 0.030 0.000 0.285 372 L C 0.465 177.263 176.870 -0.120 0.000 1.049 372 L CA -0.475 54.307 54.840 -0.098 0.000 0.804 372 L CB 1.517 43.495 42.059 -0.135 0.000 1.195 372 L HN 0.641 nan 8.230 nan 0.000 0.428 373 T N -1.004 113.472 114.554 -0.130 0.000 2.855 373 T HA 0.633 5.000 4.350 0.030 0.000 0.281 373 T C -0.272 174.333 174.700 -0.159 0.000 1.007 373 T CA -0.606 61.458 62.100 -0.059 0.000 1.009 373 T CB 1.387 70.257 68.868 0.004 0.000 0.983 373 T HN 0.084 nan 8.240 nan 0.000 0.455 374 F N 0.000 119.939 119.950 -0.018 0.000 2.286 374 F HA 0.000 4.545 4.527 0.030 0.000 0.279 374 F CA 0.000 57.973 58.000 -0.046 0.000 1.383 374 F CB 0.000 38.890 39.000 -0.184 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574