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 3kdo_1_B DATA FIRST_RESID 7 DATA SEQUENCE TIYDYYVDKG YEPSKKRDII AVFRVTPAEG YTIEQAAGAV AAESSTGTWT DATA SEQUENCE TLYPWYEQER WADLSAKAYD FHDMGDGSWI VRIAYPFHAF EEANLPGLLA DATA SEQUENCE SIAGNIFGMK RVKGLRLEDL YFPEKLIREF DGPAFGIEGV RKMLEIKDRP DATA SEQUENCE IYGVVPKPKV GYSPEEFEKL AYDLLSNGAD YMXDDENLTS PWYNRFEERA DATA SEQUENCE EIMAKIIDKV ENETGEKKTW FANITADLLE MEQRLEVLAD LGLKHAMVDV DATA SEQUENCE VITGWGALRY IRDLAADYGL AIHGHRAMHA AFTRNPYHGI SMFVLAKLYR DATA SEQUENCE LIGIDQLHVG TAGAGKLEGE RDITLGFVDL LRESHYKPDE NDVFHLEQKF DATA SEQUENCE YSIKAAFPTS SGGLHPGNIQ PVIEALGTDI VLQLGGGTLG HPDGPAAGAR DATA SEQUENCE AVRQAIDAIM QGIPLDEYAK THKELARALE KWGHVTPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.713 174.700 0.021 0.000 1.109 7 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 7 T CB 0.000 68.846 68.868 -0.038 0.000 0.612 8 I N 1.125 121.658 120.570 -0.063 0.000 2.614 8 I HA 0.216 4.359 4.170 -0.044 0.000 0.258 8 I C 2.467 178.785 176.117 0.336 0.000 1.189 8 I CA 1.872 63.226 61.300 0.090 0.000 1.462 8 I CB -1.917 36.113 38.000 0.050 0.000 1.092 8 I HN 0.580 nan 8.210 nan 0.000 0.442 9 Y N 0.826 121.303 120.300 0.294 0.000 2.181 9 Y HA -0.288 4.236 4.550 -0.044 0.000 0.284 9 Y C 2.409 178.515 175.900 0.343 0.000 1.179 9 Y CA 1.771 60.057 58.100 0.310 0.000 1.179 9 Y CB -1.174 37.385 38.460 0.164 0.000 0.973 9 Y HN 0.557 nan 8.280 nan 0.000 0.519 10 D N -1.073 119.562 120.400 0.392 0.000 2.265 10 D HA -0.239 4.374 4.640 -0.044 0.000 0.208 10 D C 1.994 178.433 176.300 0.231 0.000 0.977 10 D CA 0.719 54.873 54.000 0.257 0.000 0.871 10 D CB -0.446 40.458 40.800 0.173 0.000 0.925 10 D HN 0.481 nan 8.370 nan 0.000 0.485 11 Y N -0.475 119.918 120.300 0.155 0.000 2.352 11 Y HA -0.167 4.356 4.550 -0.045 0.000 0.292 11 Y C 0.959 176.778 175.900 -0.137 0.000 1.136 11 Y CA 1.291 59.381 58.100 -0.017 0.000 1.227 11 Y CB -0.284 38.129 38.460 -0.079 0.000 0.991 11 Y HN -0.010 nan 8.280 nan 0.000 0.545 12 Y N -0.407 119.963 120.300 0.115 0.000 2.462 12 Y HA 0.233 4.757 4.550 -0.043 0.000 0.293 12 Y C -0.022 175.847 175.900 -0.053 0.000 1.195 12 Y CA -0.350 57.743 58.100 -0.012 0.000 1.276 12 Y CB 0.104 38.615 38.460 0.085 0.000 1.082 12 Y HN -0.216 nan 8.280 nan 0.000 0.514 13 V N 0.895 120.851 119.914 0.069 0.000 2.398 13 V HA 0.297 4.390 4.120 -0.044 0.000 0.286 13 V C -0.736 175.363 176.094 0.009 0.000 1.026 13 V CA -0.640 61.717 62.300 0.094 0.000 0.868 13 V CB 1.709 33.603 31.823 0.120 0.000 0.982 13 V HN 0.045 nan 8.190 nan 0.000 0.443 14 D N 3.290 123.735 120.400 0.075 0.000 2.411 14 D HA 0.249 4.862 4.640 -0.044 0.000 0.239 14 D C 0.605 177.019 176.300 0.190 0.000 1.307 14 D CA -0.457 53.580 54.000 0.062 0.000 0.930 14 D CB 1.191 41.980 40.800 -0.018 0.000 1.395 14 D HN 0.452 nan 8.370 nan 0.000 0.536 15 K N 0.627 121.118 120.400 0.151 0.000 2.504 15 K HA 0.106 4.400 4.320 -0.044 0.000 0.195 15 K C 1.583 178.294 176.600 0.184 0.000 1.036 15 K CA 0.612 57.017 56.287 0.197 0.000 0.984 15 K CB 0.523 33.064 32.500 0.067 0.000 0.788 15 K HN 0.306 nan 8.250 nan 0.000 0.488 16 G N 0.092 108.979 108.800 0.144 0.000 3.088 16 G HA2 -0.105 3.829 3.960 -0.044 0.000 0.217 16 G HA3 -0.105 3.829 3.960 -0.044 0.000 0.217 16 G C -0.246 174.724 174.900 0.117 0.000 1.159 16 G CA -0.284 44.879 45.100 0.106 0.000 0.760 16 G HN 0.183 nan 8.290 nan 0.000 0.550 17 Y N 1.296 121.623 120.300 0.046 0.000 2.335 17 Y HA 0.480 5.004 4.550 -0.044 0.000 0.331 17 Y C -0.229 175.615 175.900 -0.093 0.000 1.094 17 Y CA -0.976 57.107 58.100 -0.028 0.000 1.253 17 Y CB 1.074 39.508 38.460 -0.044 0.000 1.203 17 Y HN 0.024 nan 8.280 nan 0.000 0.508 18 E N 8.577 128.306 120.200 -0.785 0.000 2.073 18 E HA 0.349 4.673 4.350 -0.044 0.000 0.269 18 E C -2.536 173.500 176.600 -0.941 0.000 0.917 18 E CA -2.623 53.396 56.400 -0.635 0.000 0.757 18 E CB 0.593 30.081 29.700 -0.354 0.000 1.111 18 E HN 0.397 nan 8.360 nan 0.000 0.410 19 P HA -0.021 nan 4.420 nan 0.000 0.269 19 P C -0.591 176.566 177.300 -0.239 0.000 1.209 19 P CA -0.233 62.601 63.100 -0.444 0.000 0.776 19 P CB 1.164 32.615 31.700 -0.415 0.000 0.876 20 S N 1.535 117.196 115.700 -0.065 0.000 2.422 20 S HA 0.146 4.589 4.470 -0.044 0.000 0.298 20 S C 1.148 175.810 174.600 0.103 0.000 1.118 20 S CA -0.675 57.531 58.200 0.010 0.000 1.083 20 S CB 0.074 63.311 63.200 0.062 0.000 0.971 20 S HN 0.251 nan 8.310 nan 0.000 0.478 21 K N 3.085 123.531 120.400 0.077 0.000 2.211 21 K HA -0.063 4.230 4.320 -0.044 0.000 0.204 21 K C 1.261 178.033 176.600 0.288 0.000 1.047 21 K CA 1.053 57.437 56.287 0.161 0.000 0.935 21 K CB 0.025 32.590 32.500 0.107 0.000 0.728 21 K HN 0.464 nan 8.250 nan 0.000 0.452 22 K N 0.100 120.620 120.400 0.199 0.000 2.352 22 K HA 0.080 4.373 4.320 -0.044 0.000 0.194 22 K C 1.469 178.197 176.600 0.214 0.000 1.038 22 K CA 0.567 56.957 56.287 0.171 0.000 1.023 22 K CB 0.552 33.120 32.500 0.113 0.000 0.840 22 K HN 0.159 nan 8.250 nan 0.000 0.519 23 R N 0.020 120.693 120.500 0.288 0.000 2.453 23 R HA 0.157 4.471 4.340 -0.044 0.000 0.233 23 R C -0.380 176.195 176.300 0.459 0.000 0.895 23 R CA -0.121 56.245 56.100 0.443 0.000 1.028 23 R CB 0.879 31.366 30.300 0.313 0.000 1.255 23 R HN -0.033 nan 8.270 nan 0.000 0.571 24 D N 1.040 121.670 120.400 0.384 0.000 2.217 24 D HA 0.249 4.862 4.640 -0.044 0.000 0.243 24 D C -0.535 176.054 176.300 0.482 0.000 1.054 24 D CA -0.467 53.770 54.000 0.396 0.000 0.838 24 D CB 1.885 42.876 40.800 0.318 0.000 1.162 24 D HN -0.167 nan 8.370 nan 0.000 0.472 25 I N 2.494 123.357 120.570 0.489 0.000 2.441 25 I HA 0.192 4.336 4.170 -0.044 0.000 0.287 25 I C 0.377 176.835 176.117 0.569 0.000 1.049 25 I CA -0.088 61.508 61.300 0.494 0.000 1.381 25 I CB 0.573 38.789 38.000 0.360 0.000 1.409 25 I HN 0.167 nan 8.210 nan 0.000 0.523 26 I N 5.850 126.746 120.570 0.544 0.000 2.389 26 I HA 0.572 4.716 4.170 -0.044 0.000 0.288 26 I C -0.157 176.139 176.117 0.297 0.000 0.999 26 I CA -0.707 60.872 61.300 0.465 0.000 1.129 26 I CB 1.593 39.825 38.000 0.387 0.000 1.288 26 I HN 0.611 nan 8.210 nan 0.000 0.444 27 A N 6.720 129.713 122.820 0.289 0.000 2.288 27 A HA 0.688 4.982 4.320 -0.044 0.000 0.320 27 A C -0.523 176.965 177.584 -0.161 0.000 1.217 27 A CA -0.470 51.544 52.037 -0.037 0.000 0.840 27 A CB 0.963 19.926 19.000 -0.062 0.000 1.179 27 A HN 0.461 nan 8.150 nan 0.000 0.504 28 V N 3.543 123.289 119.914 -0.280 0.000 2.364 28 V HA 0.393 4.487 4.120 -0.044 0.000 0.272 28 V C -0.854 175.050 176.094 -0.317 0.000 1.036 28 V CA 0.012 62.197 62.300 -0.191 0.000 0.880 28 V CB 0.004 31.781 31.823 -0.076 0.000 0.991 28 V HN 0.682 nan 8.190 nan 0.000 0.460 29 F N 3.470 123.432 119.950 0.020 0.000 2.469 29 F HA 0.587 5.086 4.527 -0.047 0.000 0.332 29 F C 0.492 176.331 175.800 0.064 0.000 1.103 29 F CA -0.822 57.199 58.000 0.036 0.000 0.979 29 F CB 1.717 40.711 39.000 -0.009 0.000 1.137 29 F HN 0.310 nan 8.300 nan 0.000 0.463 30 R N 2.812 123.500 120.500 0.314 0.000 2.204 30 R HA 0.584 4.897 4.340 -0.044 0.000 0.341 30 R C -1.746 174.729 176.300 0.291 0.000 1.035 30 R CA -0.260 56.008 56.100 0.279 0.000 0.887 30 R CB 0.431 30.885 30.300 0.257 0.000 1.114 30 R HN 0.542 nan 8.270 nan 0.000 0.473 31 V N 4.293 124.368 119.914 0.269 0.000 2.370 31 V HA 0.259 4.353 4.120 -0.044 0.000 0.279 31 V C -0.034 176.222 176.094 0.271 0.000 1.029 31 V CA -0.484 61.946 62.300 0.216 0.000 0.870 31 V CB 1.763 33.656 31.823 0.116 0.000 0.984 31 V HN 0.737 nan 8.190 nan 0.000 0.451 32 T N 7.901 122.598 114.554 0.238 0.000 2.947 32 T HA 0.325 4.648 4.350 -0.044 0.000 0.337 32 T C -2.505 172.285 174.700 0.150 0.000 1.139 32 T CA -1.110 61.123 62.100 0.221 0.000 0.992 32 T CB 1.049 70.037 68.868 0.200 0.000 1.043 32 T HN 0.474 nan 8.240 nan 0.000 0.498 33 P HA 0.295 nan 4.420 nan 0.000 0.271 33 P C -0.162 177.209 177.300 0.117 0.000 1.216 33 P CA -0.382 62.779 63.100 0.102 0.000 0.776 33 P CB 0.616 32.386 31.700 0.117 0.000 0.881 34 A N 3.223 126.100 122.820 0.095 0.000 2.386 34 A HA 0.098 4.391 4.320 -0.044 0.000 0.246 34 A C 0.611 178.329 177.584 0.224 0.000 1.089 34 A CA -0.265 51.851 52.037 0.131 0.000 0.790 34 A CB -0.302 18.752 19.000 0.091 0.000 1.042 34 A HN 0.509 nan 8.150 nan 0.000 0.497 35 E N -0.223 120.078 120.200 0.168 0.000 2.465 35 E HA 0.292 4.616 4.350 -0.044 0.000 0.260 35 E C 1.132 177.811 176.600 0.131 0.000 0.980 35 E CA 1.591 58.068 56.400 0.129 0.000 0.927 35 E CB 0.546 30.293 29.700 0.078 0.000 0.934 35 E HN 1.389 nan 8.360 nan 0.000 0.459 36 G N 3.199 112.017 108.800 0.030 0.000 2.176 36 G HA2 -0.269 3.665 3.960 -0.044 0.000 0.232 36 G HA3 -0.269 3.665 3.960 -0.044 0.000 0.232 36 G C -0.387 174.296 174.900 -0.360 0.000 0.986 36 G CA -0.081 44.920 45.100 -0.164 0.000 0.643 36 G HN 0.432 nan 8.290 nan 0.000 0.522 37 Y N 1.287 121.604 120.300 0.028 0.000 2.409 37 Y HA 0.596 5.120 4.550 -0.042 0.000 0.343 37 Y C 0.989 176.893 175.900 0.008 0.000 0.973 37 Y CA -0.164 57.949 58.100 0.021 0.000 1.064 37 Y CB 1.831 40.303 38.460 0.021 0.000 1.207 37 Y HN 0.293 nan 8.280 nan 0.000 0.452 38 T N -0.853 113.772 114.554 0.118 0.000 2.828 38 T HA 0.142 4.465 4.350 -0.044 0.000 0.290 38 T C 1.047 175.729 174.700 -0.030 0.000 1.019 38 T CA -0.503 61.608 62.100 0.018 0.000 1.031 38 T CB 0.905 69.752 68.868 -0.035 0.000 1.001 38 T HN 0.633 nan 8.240 nan 0.000 0.531 39 I N 0.756 121.199 120.570 -0.211 0.000 2.361 39 I HA -0.053 4.091 4.170 -0.044 0.000 0.251 39 I C 2.188 178.251 176.117 -0.090 0.000 1.133 39 I CA 1.548 62.663 61.300 -0.308 0.000 1.413 39 I CB -0.682 36.710 38.000 -1.013 0.000 1.073 39 I HN 0.801 nan 8.210 nan 0.000 0.424 40 E N 0.029 120.156 120.200 -0.123 0.000 2.110 40 E HA -0.234 4.089 4.350 -0.044 0.000 0.193 40 E C 2.218 178.851 176.600 0.055 0.000 0.988 40 E CA 1.348 57.733 56.400 -0.025 0.000 0.804 40 E CB -0.200 29.415 29.700 -0.143 0.000 0.745 40 E HN 0.608 nan 8.360 nan 0.000 0.458 41 Q N -0.286 119.549 119.800 0.058 0.000 2.083 41 Q HA -0.042 4.271 4.340 -0.044 0.000 0.198 41 Q C 2.202 178.213 176.000 0.019 0.000 0.969 41 Q CA 1.296 57.170 55.803 0.119 0.000 0.838 41 Q CB -0.146 28.735 28.738 0.239 0.000 0.900 41 Q HN 0.297 nan 8.270 nan 0.000 0.436 42 A N 1.160 123.970 122.820 -0.017 0.000 1.858 42 A HA -0.146 4.147 4.320 -0.044 0.000 0.216 42 A C 2.308 179.800 177.584 -0.154 0.000 1.190 42 A CA 1.687 53.654 52.037 -0.117 0.000 0.617 42 A CB -1.015 17.944 19.000 -0.069 0.000 0.827 42 A HN 0.398 nan 8.150 nan 0.000 0.443 43 A N -0.492 122.283 122.820 -0.076 0.000 1.883 43 A HA 0.082 4.375 4.320 -0.044 0.000 0.217 43 A C 2.463 179.995 177.584 -0.088 0.000 1.186 43 A CA 2.092 54.074 52.037 -0.093 0.000 0.624 43 A CB -1.537 17.452 19.000 -0.017 0.000 0.822 43 A HN 0.821 nan 8.150 nan 0.000 0.444 44 G N -0.508 108.292 108.800 0.001 0.000 2.469 44 G HA2 -0.061 3.872 3.960 -0.044 0.000 0.219 44 G HA3 -0.061 3.872 3.960 -0.044 0.000 0.219 44 G C 1.728 176.540 174.900 -0.146 0.000 1.150 44 G CA 1.618 46.754 45.100 0.061 0.000 0.763 44 G HN 0.866 nan 8.290 nan 0.000 0.561 45 A N -0.106 122.452 122.820 -0.436 0.000 1.930 45 A HA 0.149 4.442 4.320 -0.044 0.000 0.217 45 A C 2.590 179.828 177.584 -0.578 0.000 1.175 45 A CA 1.704 53.151 52.037 -0.983 0.000 0.627 45 A CB -0.439 17.932 19.000 -1.048 0.000 0.815 45 A HN 0.263 nan 8.150 nan 0.000 0.443 46 V N -0.220 119.443 119.914 -0.417 0.000 2.358 46 V HA -0.207 3.887 4.120 -0.044 0.000 0.246 46 V C 3.031 178.937 176.094 -0.313 0.000 1.047 46 V CA 1.841 63.894 62.300 -0.411 0.000 1.035 46 V CB -1.157 30.355 31.823 -0.517 0.000 0.658 46 V HN 0.596 nan 8.190 nan 0.000 0.452 47 A N 0.004 122.679 122.820 -0.242 0.000 1.898 47 A HA -0.068 4.225 4.320 -0.044 0.000 0.216 47 A C 2.426 179.808 177.584 -0.338 0.000 1.181 47 A CA 2.003 53.938 52.037 -0.170 0.000 0.620 47 A CB -0.778 18.183 19.000 -0.064 0.000 0.819 47 A HN 0.541 nan 8.150 nan 0.000 0.442 48 A N -0.206 122.241 122.820 -0.621 0.000 1.845 48 A HA -0.157 4.137 4.320 -0.044 0.000 0.215 48 A C 1.844 179.214 177.584 -0.357 0.000 1.195 48 A CA 1.632 53.080 52.037 -0.981 0.000 0.616 48 A CB -0.497 18.153 19.000 -0.582 0.000 0.832 48 A HN 0.445 nan 8.150 nan 0.000 0.443 49 E N 0.419 120.495 120.200 -0.206 0.000 2.478 49 E HA -0.073 4.251 4.350 -0.044 0.000 0.198 49 E C 1.731 178.298 176.600 -0.055 0.000 1.046 49 E CA 1.065 57.416 56.400 -0.081 0.000 0.870 49 E CB -0.204 29.445 29.700 -0.086 0.000 0.818 49 E HN 0.732 nan 8.360 nan 0.000 0.527 50 S N -1.023 114.648 115.700 -0.050 0.000 2.557 50 S HA 0.128 4.572 4.470 -0.044 0.000 0.223 50 S C 1.379 176.097 174.600 0.196 0.000 0.969 50 S CA 0.342 58.588 58.200 0.076 0.000 0.927 50 S CB 0.321 63.600 63.200 0.132 0.000 0.806 50 S HN 0.157 nan 8.310 nan 0.000 0.489 51 S N 1.476 117.231 115.700 0.092 0.000 4.406 51 S HA 0.203 4.647 4.470 -0.044 0.000 0.160 51 S C 1.157 175.774 174.600 0.029 0.000 0.981 51 S CA 0.560 58.812 58.200 0.087 0.000 1.170 51 S CB -0.184 63.077 63.200 0.102 0.000 1.909 51 S HN 0.541 nan 8.310 nan 0.000 0.836 52 T N -0.472 114.118 114.554 0.060 0.000 3.091 52 T HA 0.524 4.847 4.350 -0.044 0.000 0.277 52 T C 0.773 175.666 174.700 0.322 0.000 0.996 52 T CA 0.270 62.465 62.100 0.159 0.000 0.897 52 T CB 0.144 69.047 68.868 0.058 0.000 1.109 52 T HN 0.734 nan 8.240 nan 0.000 0.534 53 G N 0.394 109.267 108.800 0.121 0.000 2.547 53 G HA2 0.548 4.482 3.960 -0.044 0.000 0.291 53 G HA3 0.548 4.482 3.960 -0.044 0.000 0.291 53 G C -0.837 174.154 174.900 0.150 0.000 1.211 53 G CA -0.299 44.887 45.100 0.143 0.000 0.950 53 G HN 0.374 nan 8.290 nan 0.000 0.504 54 T N -1.406 113.235 114.554 0.146 0.000 2.816 54 T HA 0.398 4.721 4.350 -0.044 0.000 0.299 54 T C 0.387 175.088 174.700 0.001 0.000 1.230 54 T CA -0.542 61.605 62.100 0.079 0.000 1.007 54 T CB 1.044 69.874 68.868 -0.064 0.000 1.289 54 T HN 0.721 nan 8.240 nan 0.000 0.508 55 W N 1.702 123.003 121.300 0.002 0.000 2.905 55 W HA 0.304 4.937 4.660 -0.045 0.000 0.251 55 W C 0.213 176.621 176.519 -0.185 0.000 1.305 55 W CA 0.350 57.640 57.345 -0.093 0.000 1.465 55 W CB -0.766 28.738 29.460 0.073 0.000 1.122 55 W HN 0.620 nan 8.180 nan 0.000 0.659 56 T N 1.480 115.551 114.554 -0.804 0.000 2.883 56 T HA 0.344 4.667 4.350 -0.044 0.000 0.296 56 T C 0.019 174.450 174.700 -0.447 0.000 1.117 56 T CA -0.113 61.539 62.100 -0.747 0.000 1.006 56 T CB 1.556 69.637 68.868 -1.312 0.000 1.191 56 T HN 0.009 nan 8.240 nan 0.000 0.508 57 T N 0.568 114.942 114.554 -0.301 0.000 2.932 57 T HA 0.570 4.894 4.350 -0.044 0.000 0.312 57 T C 0.518 175.107 174.700 -0.184 0.000 1.071 57 T CA -0.160 61.819 62.100 -0.201 0.000 1.128 57 T CB -0.036 68.747 68.868 -0.141 0.000 0.984 57 T HN 0.942 nan 8.240 nan 0.000 0.549 58 L N 1.963 123.110 121.223 -0.126 0.000 2.271 58 L HA 0.819 5.132 4.340 -0.044 0.000 0.265 58 L C -0.236 176.670 176.870 0.059 0.000 1.013 58 L CA -1.914 52.913 54.840 -0.021 0.000 0.820 58 L CB 0.422 42.502 42.059 0.035 0.000 1.352 58 L HN 1.016 nan 8.230 nan 0.000 0.443 59 Y N 1.949 122.285 120.300 0.059 0.000 2.304 59 Y HA 0.576 5.099 4.550 -0.045 0.000 0.328 59 Y C -1.750 174.248 175.900 0.163 0.000 1.123 59 Y CA -2.027 56.118 58.100 0.075 0.000 1.218 59 Y CB 1.507 40.007 38.460 0.067 0.000 1.207 59 Y HN 0.561 nan 8.280 nan 0.000 0.495 60 P HA -0.002 nan 4.420 nan 0.000 0.277 60 P C -0.436 176.611 177.300 -0.421 0.000 1.354 60 P CA 0.233 62.941 63.100 -0.654 0.000 0.891 60 P CB -0.218 31.080 31.700 -0.669 0.000 1.058 61 W N 4.038 125.136 121.300 -0.337 0.000 2.518 61 W HA 0.207 4.840 4.660 -0.046 0.000 0.352 61 W C -1.131 175.388 176.519 0.001 0.000 0.952 61 W CA -0.663 56.655 57.345 -0.045 0.000 1.624 61 W CB -0.866 28.706 29.460 0.187 0.000 1.135 61 W HN 0.175 nan 8.180 nan 0.000 0.540 62 Y N -0.575 119.392 120.300 -0.556 0.000 2.609 62 Y HA 0.621 5.146 4.550 -0.043 0.000 0.342 62 Y C -0.124 175.576 175.900 -0.333 0.000 1.058 62 Y CA -2.238 55.520 58.100 -0.570 0.000 1.055 62 Y CB 0.383 38.261 38.460 -0.969 0.000 1.292 62 Y HN -0.053 nan 8.280 nan 0.000 0.476 63 E N 1.653 121.811 120.200 -0.069 0.000 2.328 63 E HA -0.034 4.289 4.350 -0.044 0.000 0.265 63 E C 0.633 177.252 176.600 0.032 0.000 1.057 63 E CA -0.053 56.312 56.400 -0.057 0.000 0.916 63 E CB 1.167 30.864 29.700 -0.006 0.000 0.993 63 E HN 0.817 nan 8.360 nan 0.000 0.446 64 Q N 3.848 123.597 119.800 -0.086 0.000 2.096 64 Q HA -0.278 4.036 4.340 -0.044 0.000 0.204 64 Q C 1.640 177.744 176.000 0.174 0.000 0.982 64 Q CA 2.404 58.217 55.803 0.016 0.000 0.850 64 Q CB -0.026 28.660 28.738 -0.087 0.000 0.901 64 Q HN 0.737 nan 8.270 nan 0.000 0.422 65 E N -0.072 120.180 120.200 0.086 0.000 2.077 65 E HA -0.198 4.125 4.350 -0.044 0.000 0.193 65 E C 1.983 178.634 176.600 0.085 0.000 0.989 65 E CA 1.478 57.924 56.400 0.077 0.000 0.800 65 E CB -0.237 29.484 29.700 0.034 0.000 0.746 65 E HN 0.363 nan 8.360 nan 0.000 0.452 66 R N -0.902 119.651 120.500 0.089 0.000 2.066 66 R HA -0.159 4.154 4.340 -0.044 0.000 0.232 66 R C 2.208 178.545 176.300 0.061 0.000 1.131 66 R CA 1.644 57.779 56.100 0.059 0.000 0.955 66 R CB -0.730 29.598 30.300 0.045 0.000 0.851 66 R HN 0.397 nan 8.270 nan 0.000 0.432 67 W N 1.132 122.401 121.300 -0.051 0.000 2.315 67 W HA -0.245 4.388 4.660 -0.045 0.000 0.323 67 W C 2.052 178.531 176.519 -0.068 0.000 1.233 67 W CA 2.529 59.817 57.345 -0.095 0.000 1.267 67 W CB -0.652 28.770 29.460 -0.065 0.000 1.160 67 W HN 0.202 nan 8.180 nan 0.000 0.474 68 A N -0.313 122.490 122.820 -0.028 0.000 2.024 68 A HA -0.261 4.033 4.320 -0.044 0.000 0.220 68 A C 1.639 179.067 177.584 -0.261 0.000 1.164 68 A CA 2.311 54.174 52.037 -0.290 0.000 0.643 68 A CB -1.196 17.862 19.000 0.097 0.000 0.806 68 A HN 0.515 nan 8.150 nan 0.000 0.451 69 D N -0.723 119.585 120.400 -0.152 0.000 2.234 69 D HA -0.005 4.609 4.640 -0.044 0.000 0.205 69 D C 1.527 177.697 176.300 -0.216 0.000 0.962 69 D CA 0.758 54.689 54.000 -0.116 0.000 0.855 69 D CB -0.082 40.708 40.800 -0.017 0.000 0.951 69 D HN 0.431 nan 8.370 nan 0.000 0.500 70 L N -0.271 120.763 121.223 -0.315 0.000 2.585 70 L HA 0.245 4.559 4.340 -0.044 0.000 0.226 70 L C 0.605 177.251 176.870 -0.374 0.000 1.113 70 L CA -0.195 54.406 54.840 -0.398 0.000 0.876 70 L CB 0.240 42.070 42.059 -0.382 0.000 1.072 70 L HN -0.149 nan 8.230 nan 0.000 0.468 71 S N 0.938 116.380 115.700 -0.431 0.000 2.564 71 S HA 0.482 4.926 4.470 -0.044 0.000 0.278 71 S C 0.460 174.904 174.600 -0.259 0.000 1.333 71 S CA -0.583 57.407 58.200 -0.350 0.000 1.048 71 S CB 1.329 64.186 63.200 -0.573 0.000 0.900 71 S HN 0.273 nan 8.310 nan 0.000 0.505 72 A N 3.477 126.205 122.820 -0.154 0.000 2.287 72 A HA 0.642 4.936 4.320 -0.044 0.000 0.273 72 A C -0.123 177.308 177.584 -0.255 0.000 1.091 72 A CA -0.465 51.359 52.037 -0.356 0.000 0.817 72 A CB 0.419 18.963 19.000 -0.759 0.000 1.069 72 A HN 0.584 nan 8.150 nan 0.000 0.492 73 K N 0.580 120.774 120.400 -0.343 0.000 2.507 73 K HA 0.527 4.820 4.320 -0.044 0.000 0.252 73 K C -0.829 175.757 176.600 -0.023 0.000 0.943 73 K CA -0.307 55.849 56.287 -0.218 0.000 0.808 73 K CB 1.818 34.056 32.500 -0.437 0.000 1.142 73 K HN 0.789 nan 8.250 nan 0.000 0.426 74 A N 3.650 126.491 122.820 0.034 0.000 2.395 74 A HA 0.270 4.563 4.320 -0.044 0.000 0.286 74 A C 0.273 177.974 177.584 0.194 0.000 1.193 74 A CA -0.043 52.015 52.037 0.035 0.000 0.852 74 A CB -0.491 18.502 19.000 -0.012 0.000 1.118 74 A HN 0.796 nan 8.150 nan 0.000 0.524 75 Y N 0.216 120.576 120.300 0.100 0.000 2.426 75 Y HA 0.507 5.030 4.550 -0.045 0.000 0.249 75 Y C 0.018 176.077 175.900 0.265 0.000 1.103 75 Y CA -0.339 57.891 58.100 0.217 0.000 1.256 75 Y CB 0.315 38.923 38.460 0.247 0.000 1.208 75 Y HN 0.468 nan 8.280 nan 0.000 0.519 76 D N 0.424 120.589 120.400 -0.390 0.000 2.787 76 D HA 0.461 5.075 4.640 -0.044 0.000 0.246 76 D C -1.806 174.383 176.300 -0.185 0.000 1.150 76 D CA -0.357 53.532 54.000 -0.185 0.000 0.864 76 D CB 1.385 41.910 40.800 -0.458 0.000 1.481 76 D HN 0.058 nan 8.370 nan 0.000 0.509 77 F N 1.945 121.923 119.950 0.047 0.000 2.529 77 F HA 0.395 4.897 4.527 -0.042 0.000 0.320 77 F C -0.542 175.467 175.800 0.348 0.000 1.118 77 F CA -1.009 57.114 58.000 0.204 0.000 0.915 77 F CB 2.040 41.131 39.000 0.152 0.000 1.161 77 F HN 0.361 nan 8.300 nan 0.000 0.445 78 H N 1.746 121.064 119.070 0.413 0.000 2.924 78 H HA 0.238 4.767 4.556 -0.044 0.000 0.333 78 H C -1.387 173.913 175.328 -0.046 0.000 0.979 78 H CA -0.792 55.354 56.048 0.164 0.000 1.326 78 H CB 1.138 30.892 29.762 -0.013 0.000 1.600 78 H HN 0.491 nan 8.280 nan 0.000 0.520 79 D N 5.170 124.991 120.400 -0.965 0.000 2.339 79 D HA -0.003 4.610 4.640 -0.044 0.000 0.256 79 D C 0.807 176.476 176.300 -1.051 0.000 1.214 79 D CA -0.184 52.882 54.000 -1.557 0.000 0.877 79 D CB 0.855 40.655 40.800 -1.666 0.000 1.111 79 D HN 0.587 nan 8.370 nan 0.000 0.478 80 M N 2.412 121.597 119.600 -0.692 0.000 2.595 80 M HA 0.117 4.571 4.480 -0.044 0.000 0.248 80 M C 1.559 177.710 176.300 -0.248 0.000 1.119 80 M CA 0.545 55.648 55.300 -0.329 0.000 1.079 80 M CB -0.800 31.749 32.600 -0.084 0.000 1.472 80 M HN 0.718 nan 8.290 nan 0.000 0.501 81 G N 1.992 110.586 108.800 -0.344 0.000 2.155 81 G HA2 -0.262 3.671 3.960 -0.044 0.000 0.257 81 G HA3 -0.262 3.671 3.960 -0.044 0.000 0.257 81 G C 0.153 174.997 174.900 -0.094 0.000 0.983 81 G CA 0.787 45.762 45.100 -0.209 0.000 0.676 81 G HN 0.607 nan 8.290 nan 0.000 0.528 82 D N -1.489 118.878 120.400 -0.055 0.000 2.513 82 D HA 0.429 5.042 4.640 -0.044 0.000 0.222 82 D C 1.580 177.898 176.300 0.030 0.000 1.210 82 D CA 0.491 54.504 54.000 0.021 0.000 0.825 82 D CB -0.308 40.557 40.800 0.109 0.000 1.037 82 D HN 1.463 nan 8.370 nan 0.000 0.506 83 G N 0.157 108.969 108.800 0.021 0.000 2.176 83 G HA2 -0.202 3.731 3.960 -0.044 0.000 0.232 83 G HA3 -0.202 3.731 3.960 -0.044 0.000 0.232 83 G C 0.251 175.264 174.900 0.189 0.000 0.986 83 G CA 0.224 45.382 45.100 0.096 0.000 0.643 83 G HN 0.949 nan 8.290 nan 0.000 0.522 84 S N -0.988 114.809 115.700 0.162 0.000 2.607 84 S HA 0.844 5.288 4.470 -0.044 0.000 0.303 84 S C -0.848 173.853 174.600 0.168 0.000 1.086 84 S CA -0.732 57.639 58.200 0.286 0.000 0.995 84 S CB 2.120 65.539 63.200 0.366 0.000 1.084 84 S HN 0.595 nan 8.310 nan 0.000 0.507 85 W N 0.601 121.971 121.300 0.117 0.000 2.864 85 W HA 0.599 5.232 4.660 -0.045 0.000 0.343 85 W C -0.712 175.854 176.519 0.079 0.000 1.109 85 W CA -1.092 56.303 57.345 0.082 0.000 1.192 85 W CB 1.166 30.687 29.460 0.102 0.000 1.426 85 W HN 0.461 nan 8.180 nan 0.000 0.529 86 I N 3.569 124.302 120.570 0.272 0.000 2.312 86 I HA 0.263 4.406 4.170 -0.044 0.000 0.291 86 I C -0.339 175.822 176.117 0.073 0.000 1.031 86 I CA -0.889 60.502 61.300 0.153 0.000 1.293 86 I CB 0.199 38.225 38.000 0.044 0.000 1.403 86 I HN 0.036 nan 8.210 nan 0.000 0.484 87 V N 7.917 127.826 119.914 -0.008 0.000 2.448 87 V HA 0.448 4.542 4.120 -0.044 0.000 0.295 87 V C 0.257 176.244 176.094 -0.179 0.000 1.025 87 V CA -0.874 61.273 62.300 -0.254 0.000 0.859 87 V CB 2.032 33.647 31.823 -0.347 0.000 0.988 87 V HN 0.620 nan 8.190 nan 0.000 0.431 88 R N 5.043 125.322 120.500 -0.369 0.000 2.312 88 R HA 0.724 5.038 4.340 -0.044 0.000 0.311 88 R C -1.051 175.087 176.300 -0.270 0.000 1.004 88 R CA -0.432 55.474 56.100 -0.324 0.000 0.902 88 R CB 1.607 31.574 30.300 -0.554 0.000 1.073 88 R HN 0.593 nan 8.270 nan 0.000 0.457 89 I N 1.799 122.441 120.570 0.120 0.000 2.465 89 I HA 0.419 4.562 4.170 -0.044 0.000 0.291 89 I C -0.264 176.032 176.117 0.297 0.000 1.014 89 I CA -0.914 60.500 61.300 0.190 0.000 1.093 89 I CB 2.147 40.260 38.000 0.189 0.000 1.267 89 I HN 0.608 nan 8.210 nan 0.000 0.431 90 A N 6.362 129.280 122.820 0.163 0.000 2.305 90 A HA 0.772 5.066 4.320 -0.044 0.000 0.322 90 A C -1.453 176.043 177.584 -0.145 0.000 1.187 90 A CA -0.255 51.879 52.037 0.162 0.000 0.825 90 A CB 0.432 19.515 19.000 0.138 0.000 1.164 90 A HN 0.639 nan 8.150 nan 0.000 0.498 91 Y N 2.683 123.115 120.300 0.220 0.000 2.361 91 Y HA 0.441 4.967 4.550 -0.040 0.000 0.337 91 Y C -2.201 173.828 175.900 0.215 0.000 0.965 91 Y CA -2.549 55.677 58.100 0.209 0.000 1.091 91 Y CB 2.165 40.884 38.460 0.431 0.000 1.182 91 Y HN 0.507 nan 8.280 nan 0.000 0.450 92 P HA -0.038 nan 4.420 nan 0.000 0.271 92 P C 0.518 177.909 177.300 0.152 0.000 1.216 92 P CA -0.134 63.029 63.100 0.106 0.000 0.771 92 P CB 0.548 32.198 31.700 -0.084 0.000 0.864 93 F N 3.453 123.591 119.950 0.313 0.000 2.202 93 F HA -0.196 4.304 4.527 -0.045 0.000 0.301 93 F C 1.842 177.803 175.800 0.267 0.000 1.082 93 F CA 1.356 59.538 58.000 0.303 0.000 1.313 93 F CB -1.831 37.269 39.000 0.167 0.000 1.024 93 F HN 0.428 nan 8.300 nan 0.000 0.495 94 H N -0.182 118.570 119.070 -0.530 0.000 2.543 94 H HA 0.478 5.008 4.556 -0.044 0.000 0.269 94 H C 1.591 176.806 175.328 -0.187 0.000 1.005 94 H CA 0.495 56.375 56.048 -0.280 0.000 1.146 94 H CB -0.762 28.702 29.762 -0.497 0.000 1.353 94 H HN 0.427 nan 8.280 nan 0.000 0.595 95 A N 0.498 122.999 122.820 -0.531 0.000 2.072 95 A HA 0.191 4.484 4.320 -0.044 0.000 0.216 95 A C 0.210 177.425 177.584 -0.614 0.000 1.156 95 A CA -0.047 51.587 52.037 -0.672 0.000 0.701 95 A CB -0.196 18.295 19.000 -0.850 0.000 0.816 95 A HN 0.191 nan 8.150 nan 0.000 0.458 96 F N -0.332 119.595 119.950 -0.038 0.000 2.483 96 F HA 0.446 4.948 4.527 -0.042 0.000 0.329 96 F C 0.534 176.332 175.800 -0.004 0.000 1.064 96 F CA -1.216 56.770 58.000 -0.022 0.000 0.986 96 F CB 0.819 39.798 39.000 -0.035 0.000 1.218 96 F HN 0.116 nan 8.300 nan 0.000 0.484 97 E N 1.266 121.570 120.200 0.173 0.000 2.373 97 E HA 0.063 4.387 4.350 -0.044 0.000 0.267 97 E C -0.700 175.932 176.600 0.054 0.000 1.032 97 E CA -0.408 56.044 56.400 0.087 0.000 0.889 97 E CB 0.557 30.287 29.700 0.050 0.000 0.984 97 E HN 0.594 nan 8.360 nan 0.000 0.425 98 E N 2.217 122.431 120.200 0.023 0.000 2.392 98 E HA 0.153 4.477 4.350 -0.044 0.000 0.264 98 E C 0.120 176.656 176.600 -0.107 0.000 1.024 98 E CA 0.591 56.964 56.400 -0.044 0.000 0.903 98 E CB 0.631 30.307 29.700 -0.041 0.000 0.963 98 E HN 0.717 nan 8.360 nan 0.000 0.432 99 A N 3.689 126.385 122.820 -0.207 0.000 2.745 99 A HA -0.222 4.072 4.320 -0.044 0.000 0.296 99 A C 0.060 177.531 177.584 -0.188 0.000 1.500 99 A CA 0.926 52.798 52.037 -0.275 0.000 0.766 99 A CB -1.692 17.173 19.000 -0.225 0.000 1.030 99 A HN 0.511 nan 8.150 nan 0.000 0.489 100 N N -0.399 118.210 118.700 -0.152 0.000 2.762 100 N HA 0.386 5.099 4.740 -0.044 0.000 0.252 100 N C 0.437 175.897 175.510 -0.083 0.000 1.269 100 N CA -0.201 52.801 53.050 -0.080 0.000 0.799 100 N CB 0.577 39.046 38.487 -0.030 0.000 1.173 100 N HN 0.377 nan 8.380 nan 0.000 0.516 101 L N 4.673 125.859 121.223 -0.063 0.000 2.017 101 L HA 0.216 4.529 4.340 -0.044 0.000 0.208 101 L C -0.977 175.829 176.870 -0.107 0.000 1.073 101 L CA 2.032 56.839 54.840 -0.054 0.000 0.745 101 L CB -1.059 41.047 42.059 0.078 0.000 0.894 101 L HN 0.309 nan 8.230 nan 0.000 0.432 102 P HA -0.154 nan 4.420 nan 0.000 0.216 102 P C 1.653 178.934 177.300 -0.032 0.000 1.157 102 P CA 2.024 65.115 63.100 -0.014 0.000 0.880 102 P CB -0.465 31.276 31.700 0.070 0.000 0.791 103 G N -0.385 108.408 108.800 -0.012 0.000 2.418 103 G HA2 -0.252 3.682 3.960 -0.044 0.000 0.217 103 G HA3 -0.252 3.682 3.960 -0.044 0.000 0.217 103 G C 1.541 176.450 174.900 0.015 0.000 1.158 103 G CA 0.505 45.617 45.100 0.020 0.000 0.771 103 G HN 0.281 nan 8.290 nan 0.000 0.545 104 L N -0.033 121.140 121.223 -0.082 0.000 2.056 104 L HA 0.122 4.435 4.340 -0.044 0.000 0.207 104 L C 2.751 179.502 176.870 -0.197 0.000 1.078 104 L CA 0.782 55.482 54.840 -0.233 0.000 0.749 104 L CB -0.124 41.656 42.059 -0.464 0.000 0.901 104 L HN 0.183 nan 8.230 nan 0.000 0.433 105 L N -0.300 120.803 121.223 -0.200 0.000 2.131 105 L HA -0.166 4.147 4.340 -0.044 0.000 0.210 105 L C 2.788 179.613 176.870 -0.075 0.000 1.092 105 L CA 0.913 55.634 54.840 -0.200 0.000 0.759 105 L CB -0.820 41.023 42.059 -0.360 0.000 0.903 105 L HN 0.336 nan 8.230 nan 0.000 0.435 106 A N -0.958 121.843 122.820 -0.032 0.000 2.024 106 A HA -0.181 4.112 4.320 -0.044 0.000 0.220 106 A C 2.501 180.110 177.584 0.043 0.000 1.164 106 A CA 2.118 54.170 52.037 0.024 0.000 0.643 106 A CB -0.333 18.691 19.000 0.041 0.000 0.806 106 A HN 0.367 nan 8.150 nan 0.000 0.451 107 S N -0.598 115.133 115.700 0.052 0.000 2.355 107 S HA 0.013 4.457 4.470 -0.044 0.000 0.216 107 S C 1.547 176.170 174.600 0.038 0.000 1.037 107 S CA 1.102 59.358 58.200 0.092 0.000 0.955 107 S CB -0.263 63.094 63.200 0.262 0.000 0.877 107 S HN 0.729 nan 8.310 nan 0.000 0.488 108 I N -0.592 119.958 120.570 -0.035 0.000 3.793 108 I HA 0.517 4.661 4.170 -0.044 0.000 0.315 108 I C 0.703 176.864 176.117 0.072 0.000 1.275 108 I CA -0.165 61.124 61.300 -0.018 0.000 1.214 108 I CB 0.035 37.911 38.000 -0.207 0.000 1.018 108 I HN 0.132 nan 8.210 nan 0.000 0.439 109 A N -0.089 122.758 122.820 0.044 0.000 2.602 109 A HA 0.786 5.079 4.320 -0.044 0.000 0.238 109 A C 0.806 178.548 177.584 0.264 0.000 0.863 109 A CA 0.020 52.175 52.037 0.195 0.000 1.148 109 A CB -0.766 18.366 19.000 0.220 0.000 1.227 109 A HN 0.380 nan 8.150 nan 0.000 0.460 110 G N 0.281 109.138 108.800 0.094 0.000 3.198 110 G HA2 0.231 4.165 3.960 -0.044 0.000 0.203 110 G HA3 0.231 4.165 3.960 -0.044 0.000 0.203 110 G C 0.745 175.718 174.900 0.121 0.000 1.950 110 G CA 0.352 45.525 45.100 0.122 0.000 0.798 110 G HN 0.207 nan 8.290 nan 0.000 0.720 111 N N 1.334 120.065 118.700 0.051 0.000 2.289 111 N HA -0.112 4.602 4.740 -0.044 0.000 0.184 111 N C 2.364 177.867 175.510 -0.012 0.000 1.016 111 N CA 1.196 54.271 53.050 0.043 0.000 0.872 111 N CB -0.419 38.086 38.487 0.029 0.000 0.973 111 N HN 0.612 nan 8.380 nan 0.000 0.433 112 I N -2.524 117.960 120.570 -0.145 0.000 2.423 112 I HA -0.204 3.939 4.170 -0.044 0.000 0.254 112 I C 1.303 177.282 176.117 -0.230 0.000 1.151 112 I CA 1.310 62.444 61.300 -0.277 0.000 1.421 112 I CB -0.735 36.976 38.000 -0.481 0.000 1.079 112 I HN -0.200 nan 8.210 nan 0.000 0.431 113 F N 2.424 122.372 119.950 -0.004 0.000 2.365 113 F HA 0.054 4.556 4.527 -0.041 0.000 0.300 113 F C 2.476 178.363 175.800 0.145 0.000 1.090 113 F CA 1.287 59.328 58.000 0.068 0.000 1.408 113 F CB -0.662 38.359 39.000 0.036 0.000 1.060 113 F HN 0.168 nan 8.300 nan 0.000 0.534 114 G N -1.066 107.860 108.800 0.211 0.000 3.126 114 G HA2 0.152 4.086 3.960 -0.044 0.000 0.224 114 G HA3 0.152 4.086 3.960 -0.044 0.000 0.224 114 G C 0.644 175.574 174.900 0.051 0.000 1.142 114 G CA -0.333 44.848 45.100 0.135 0.000 0.759 114 G HN 0.065 nan 8.290 nan 0.000 0.550 115 M N 0.963 120.568 119.600 0.009 0.000 2.269 115 M HA 0.130 4.583 4.480 -0.044 0.000 0.350 115 M C 1.204 177.469 176.300 -0.059 0.000 1.429 115 M CA 0.236 55.504 55.300 -0.054 0.000 1.063 115 M CB 1.132 33.657 32.600 -0.124 0.000 1.841 115 M HN -0.001 nan 8.290 nan 0.000 0.455 116 K N 1.709 122.065 120.400 -0.072 0.000 2.280 116 K HA -0.166 4.128 4.320 -0.044 0.000 0.202 116 K C 1.747 178.263 176.600 -0.139 0.000 1.047 116 K CA 1.201 57.443 56.287 -0.074 0.000 0.942 116 K CB -0.073 32.391 32.500 -0.060 0.000 0.739 116 K HN 0.489 nan 8.250 nan 0.000 0.457 117 R N 1.070 121.429 120.500 -0.235 0.000 2.237 117 R HA -0.061 4.253 4.340 -0.044 0.000 0.219 117 R C 0.200 176.346 176.300 -0.257 0.000 1.080 117 R CA 0.548 56.392 56.100 -0.427 0.000 0.995 117 R CB 0.208 30.222 30.300 -0.477 0.000 0.875 117 R HN 0.050 nan 8.270 nan 0.000 0.462 118 V N -4.219 115.618 119.914 -0.128 0.000 2.628 118 V HA 0.605 4.699 4.120 -0.044 0.000 0.306 118 V C 0.584 176.688 176.094 0.017 0.000 1.045 118 V CA -0.436 61.844 62.300 -0.034 0.000 0.905 118 V CB 1.553 33.371 31.823 -0.008 0.000 0.997 118 V HN -0.022 nan 8.190 nan 0.000 0.436 119 K N 2.312 122.741 120.400 0.049 0.000 2.305 119 K HA 0.619 4.913 4.320 -0.044 0.000 0.199 119 K C 0.866 177.508 176.600 0.069 0.000 1.047 119 K CA 0.923 57.235 56.287 0.042 0.000 0.976 119 K CB -0.199 32.325 32.500 0.039 0.000 0.765 119 K HN 1.917 nan 8.250 nan 0.000 0.474 120 G N -0.334 108.567 108.800 0.169 0.000 2.755 120 G HA2 0.506 4.440 3.960 -0.044 0.000 0.297 120 G HA3 0.506 4.440 3.960 -0.044 0.000 0.297 120 G C -2.132 173.015 174.900 0.411 0.000 1.441 120 G CA -0.378 44.937 45.100 0.359 0.000 0.964 120 G HN 0.406 nan 8.290 nan 0.000 0.540 121 L N 1.427 122.994 121.223 0.573 0.000 2.439 121 L HA 0.818 5.132 4.340 -0.044 0.000 0.270 121 L C -0.712 176.357 176.870 0.331 0.000 0.972 121 L CA -0.866 54.162 54.840 0.314 0.000 0.836 121 L CB 1.897 44.026 42.059 0.117 0.000 1.255 121 L HN 0.485 nan 8.230 nan 0.000 0.404 122 R N 4.642 125.361 120.500 0.365 0.000 2.435 122 R HA 0.405 4.719 4.340 -0.044 0.000 0.308 122 R C -1.502 175.013 176.300 0.359 0.000 0.975 122 R CA -0.905 55.395 56.100 0.333 0.000 0.867 122 R CB 1.446 31.884 30.300 0.230 0.000 1.171 122 R HN 0.681 nan 8.270 nan 0.000 0.470 123 L N 5.290 126.738 121.223 0.374 0.000 2.515 123 L HA 0.127 4.441 4.340 -0.044 0.000 0.281 123 L C 1.156 178.055 176.870 0.050 0.000 1.131 123 L CA 0.693 55.590 54.840 0.095 0.000 0.905 123 L CB 0.555 42.703 42.059 0.148 0.000 1.246 123 L HN 0.548 nan 8.230 nan 0.000 0.463 124 E N 2.144 122.339 120.200 -0.008 0.000 2.086 124 E HA 0.028 4.351 4.350 -0.044 0.000 0.190 124 E C -0.023 176.644 176.600 0.112 0.000 0.975 124 E CA 0.639 57.076 56.400 0.063 0.000 0.813 124 E CB 0.277 30.019 29.700 0.072 0.000 0.768 124 E HN 0.694 nan 8.360 nan 0.000 0.457 125 D N -0.939 119.480 120.400 0.030 0.000 2.599 125 D HA 0.347 4.960 4.640 -0.044 0.000 0.252 125 D C -1.843 174.437 176.300 -0.032 0.000 1.232 125 D CA -0.730 53.340 54.000 0.116 0.000 0.819 125 D CB 1.701 42.604 40.800 0.171 0.000 1.401 125 D HN -0.143 nan 8.370 nan 0.000 0.429 126 L N 3.251 124.441 121.223 -0.055 0.000 2.446 126 L HA 0.419 4.733 4.340 -0.044 0.000 0.268 126 L C -1.763 174.957 176.870 -0.249 0.000 0.975 126 L CA -0.725 53.989 54.840 -0.210 0.000 0.848 126 L CB 1.076 42.889 42.059 -0.408 0.000 1.225 126 L HN 0.430 nan 8.230 nan 0.000 0.410 127 Y N 5.215 125.426 120.300 -0.147 0.000 2.313 127 Y HA 0.648 5.172 4.550 -0.043 0.000 0.332 127 Y C -1.302 174.660 175.900 0.103 0.000 1.071 127 Y CA -0.363 57.699 58.100 -0.064 0.000 1.169 127 Y CB 0.757 39.258 38.460 0.068 0.000 1.192 127 Y HN 0.423 nan 8.280 nan 0.000 0.487 128 F N 7.731 127.195 119.950 -0.810 0.000 2.458 128 F HA 0.465 4.962 4.527 -0.049 0.000 0.336 128 F C -2.160 173.089 175.800 -0.918 0.000 1.114 128 F CA -3.474 54.140 58.000 -0.643 0.000 0.987 128 F CB 1.312 40.096 39.000 -0.359 0.000 1.130 128 F HN 0.435 nan 8.300 nan 0.000 0.458 129 P HA 0.044 nan 4.420 nan 0.000 0.272 129 P C 0.695 177.899 177.300 -0.159 0.000 1.240 129 P CA -0.097 62.921 63.100 -0.137 0.000 0.791 129 P CB 1.073 32.809 31.700 0.060 0.000 0.978 130 E N 1.373 121.493 120.200 -0.133 0.000 2.130 130 E HA -0.265 4.058 4.350 -0.044 0.000 0.196 130 E C 1.796 178.192 176.600 -0.340 0.000 0.998 130 E CA 1.495 57.695 56.400 -0.332 0.000 0.806 130 E CB -0.105 29.294 29.700 -0.501 0.000 0.738 130 E HN 0.359 nan 8.360 nan 0.000 0.459 131 K N -0.098 120.112 120.400 -0.316 0.000 2.103 131 K HA -0.184 4.109 4.320 -0.044 0.000 0.207 131 K C 2.061 178.459 176.600 -0.335 0.000 1.048 131 K CA 1.191 57.253 56.287 -0.375 0.000 0.930 131 K CB 0.014 32.161 32.500 -0.588 0.000 0.716 131 K HN 0.109 nan 8.250 nan 0.000 0.444 132 L N 0.841 121.877 121.223 -0.311 0.000 2.131 132 L HA -0.084 4.230 4.340 -0.044 0.000 0.206 132 L C 2.046 178.867 176.870 -0.083 0.000 1.087 132 L CA 0.793 55.446 54.840 -0.312 0.000 0.767 132 L CB -0.294 41.435 42.059 -0.549 0.000 0.917 132 L HN 0.187 nan 8.230 nan 0.000 0.441 133 I N -0.158 120.405 120.570 -0.013 0.000 2.248 133 I HA -0.303 3.841 4.170 -0.044 0.000 0.248 133 I C 2.266 178.460 176.117 0.129 0.000 1.107 133 I CA 1.500 62.881 61.300 0.136 0.000 1.373 133 I CB -0.983 37.032 38.000 0.025 0.000 1.055 133 I HN 0.338 nan 8.210 nan 0.000 0.418 134 R N 0.498 120.960 120.500 -0.062 0.000 2.323 134 R HA -0.033 4.280 4.340 -0.044 0.000 0.198 134 R C 1.431 177.671 176.300 -0.100 0.000 0.988 134 R CA 0.184 56.236 56.100 -0.081 0.000 1.041 134 R CB -0.049 30.152 30.300 -0.166 0.000 0.926 134 R HN 0.486 nan 8.270 nan 0.000 0.476 135 E N -0.245 119.853 120.200 -0.169 0.000 2.502 135 E HA 0.017 4.340 4.350 -0.044 0.000 0.194 135 E C -0.489 175.826 176.600 -0.476 0.000 1.062 135 E CA 0.315 56.511 56.400 -0.341 0.000 0.867 135 E CB 0.266 29.675 29.700 -0.485 0.000 0.888 135 E HN 0.085 nan 8.360 nan 0.000 0.510 136 F N -0.499 119.424 119.950 -0.045 0.000 2.594 136 F HA 0.245 4.741 4.527 -0.051 0.000 0.335 136 F C 1.229 177.032 175.800 0.004 0.000 1.058 136 F CA -0.897 57.102 58.000 -0.002 0.000 0.981 136 F CB 1.243 40.264 39.000 0.035 0.000 1.289 136 F HN -0.244 nan 8.300 nan 0.000 0.490 137 D N -0.019 120.518 120.400 0.228 0.000 2.422 137 D HA 0.255 4.869 4.640 -0.044 0.000 0.218 137 D C 1.049 177.420 176.300 0.119 0.000 1.047 137 D CA 1.223 55.297 54.000 0.123 0.000 0.885 137 D CB 0.592 41.437 40.800 0.073 0.000 1.035 137 D HN 0.720 nan 8.370 nan 0.000 0.502 138 G N 1.581 110.469 108.800 0.146 0.000 2.782 138 G HA2 -0.201 3.732 3.960 -0.044 0.000 0.228 138 G HA3 -0.201 3.732 3.960 -0.044 0.000 0.228 138 G C -2.707 172.233 174.900 0.066 0.000 1.372 138 G CA -1.027 44.129 45.100 0.092 0.000 0.862 138 G HN -0.044 nan 8.290 nan 0.000 0.547 139 P HA 0.391 nan 4.420 nan 0.000 0.265 139 P C 0.849 178.179 177.300 0.050 0.000 1.193 139 P CA 0.913 64.048 63.100 0.059 0.000 0.765 139 P CB 0.899 32.627 31.700 0.047 0.000 0.823 140 A N 2.615 125.478 122.820 0.072 0.000 1.929 140 A HA -0.095 4.199 4.320 -0.044 0.000 0.216 140 A C 1.414 178.884 177.584 -0.189 0.000 1.176 140 A CA 1.470 53.472 52.037 -0.058 0.000 0.628 140 A CB -1.140 17.826 19.000 -0.057 0.000 0.816 140 A HN 0.511 nan 8.150 nan 0.000 0.444 141 F N -1.054 118.891 119.950 -0.008 0.000 2.399 141 F HA 0.412 4.911 4.527 -0.046 0.000 0.282 141 F C 1.769 177.573 175.800 0.007 0.000 1.027 141 F CA 0.646 58.646 58.000 -0.000 0.000 1.333 141 F CB -0.612 38.385 39.000 -0.006 0.000 1.132 141 F HN 0.456 nan 8.300 nan 0.000 0.590 142 G N 1.281 110.212 108.800 0.217 0.000 2.806 142 G HA2 -0.284 3.649 3.960 -0.044 0.000 0.236 142 G HA3 -0.284 3.649 3.960 -0.044 0.000 0.236 142 G C 0.734 175.687 174.900 0.089 0.000 1.387 142 G CA -0.078 45.080 45.100 0.096 0.000 0.884 142 G HN 0.261 nan 8.290 nan 0.000 0.560 143 I N 0.494 121.009 120.570 -0.092 0.000 2.068 143 I HA -0.193 3.951 4.170 -0.044 0.000 0.238 143 I C 3.371 179.443 176.117 -0.075 0.000 1.046 143 I CA 3.207 64.310 61.300 -0.328 0.000 1.306 143 I CB -1.060 36.527 38.000 -0.690 0.000 1.023 143 I HN 0.973 nan 8.210 nan 0.000 0.399 144 E N 1.087 121.251 120.200 -0.061 0.000 2.086 144 E HA -0.240 4.084 4.350 -0.044 0.000 0.200 144 E C 2.291 178.945 176.600 0.089 0.000 1.012 144 E CA 1.813 58.218 56.400 0.008 0.000 0.812 144 E CB -1.811 27.886 29.700 -0.005 0.000 0.743 144 E HN 0.689 nan 8.360 nan 0.000 0.453 145 G N -0.165 108.711 108.800 0.127 0.000 2.422 145 G HA2 -0.092 3.841 3.960 -0.044 0.000 0.218 145 G HA3 -0.092 3.841 3.960 -0.044 0.000 0.218 145 G C 1.944 177.016 174.900 0.288 0.000 1.146 145 G CA 1.312 46.547 45.100 0.227 0.000 0.769 145 G HN 0.488 nan 8.290 nan 0.000 0.547 146 V N 0.344 120.427 119.914 0.281 0.000 2.453 146 V HA -0.064 4.029 4.120 -0.044 0.000 0.247 146 V C 2.856 179.112 176.094 0.270 0.000 1.048 146 V CA 1.504 63.976 62.300 0.288 0.000 1.049 146 V CB -0.379 31.685 31.823 0.401 0.000 0.672 146 V HN 0.291 nan 8.190 nan 0.000 0.457 147 R N 0.117 120.782 120.500 0.274 0.000 2.120 147 R HA -0.176 4.138 4.340 -0.044 0.000 0.234 147 R C 2.379 178.771 176.300 0.154 0.000 1.123 147 R CA 1.498 57.728 56.100 0.217 0.000 0.975 147 R CB -0.243 30.166 30.300 0.181 0.000 0.866 147 R HN 0.456 nan 8.270 nan 0.000 0.446 148 K N 0.995 121.482 120.400 0.145 0.000 2.062 148 K HA -0.092 4.202 4.320 -0.044 0.000 0.205 148 K C 2.168 178.843 176.600 0.125 0.000 1.051 148 K CA 1.089 57.448 56.287 0.119 0.000 0.941 148 K CB -0.005 32.562 32.500 0.112 0.000 0.719 148 K HN 0.068 nan 8.250 nan 0.000 0.440 149 M N 0.435 120.126 119.600 0.152 0.000 2.159 149 M HA -0.120 4.334 4.480 -0.044 0.000 0.263 149 M C 1.002 177.373 176.300 0.118 0.000 1.063 149 M CA 1.608 56.988 55.300 0.134 0.000 1.110 149 M CB 0.150 32.821 32.600 0.118 0.000 1.374 149 M HN 0.171 nan 8.290 nan 0.000 0.411 150 L N -0.000 121.301 121.223 0.130 0.000 2.640 150 L HA 0.205 4.519 4.340 -0.044 0.000 0.230 150 L C 0.009 176.935 176.870 0.094 0.000 1.123 150 L CA -0.072 54.836 54.840 0.113 0.000 0.900 150 L CB -0.063 42.072 42.059 0.127 0.000 1.146 150 L HN 0.328 nan 8.230 nan 0.000 0.484 151 E N 1.057 121.314 120.200 0.094 0.000 2.328 151 E HA -0.226 4.098 4.350 -0.044 0.000 0.233 151 E C -0.230 176.415 176.600 0.076 0.000 1.219 151 E CA 0.369 56.816 56.400 0.078 0.000 0.717 151 E CB -1.393 28.344 29.700 0.061 0.000 1.210 151 E HN 0.488 nan 8.360 nan 0.000 0.381 152 I N -0.413 120.214 120.570 0.095 0.000 2.330 152 I HA 0.197 4.341 4.170 -0.044 0.000 0.289 152 I C 1.398 177.576 176.117 0.101 0.000 1.001 152 I CA -0.020 61.337 61.300 0.094 0.000 1.193 152 I CB 1.220 39.285 38.000 0.108 0.000 1.345 152 I HN 0.150 nan 8.210 nan 0.000 0.461 153 K N 3.992 124.438 120.400 0.076 0.000 2.021 153 K HA -0.022 4.271 4.320 -0.044 0.000 0.205 153 K C 0.889 177.529 176.600 0.068 0.000 1.047 153 K CA 1.827 58.154 56.287 0.066 0.000 0.943 153 K CB -0.329 32.200 32.500 0.047 0.000 0.725 153 K HN 0.757 nan 8.250 nan 0.000 0.439 154 D N -2.234 118.205 120.400 0.066 0.000 2.212 154 D HA 0.104 4.718 4.640 -0.044 0.000 0.311 154 D C 0.561 176.902 176.300 0.070 0.000 1.091 154 D CA -0.142 53.893 54.000 0.058 0.000 0.910 154 D CB 0.099 40.920 40.800 0.036 0.000 1.707 154 D HN 0.525 nan 8.370 nan 0.000 0.522 155 R N 2.095 122.633 120.500 0.064 0.000 2.738 155 R HA 0.351 4.665 4.340 -0.044 0.000 0.268 155 R C -2.381 173.976 176.300 0.095 0.000 1.062 155 R CA -1.129 55.005 56.100 0.057 0.000 1.158 155 R CB -0.572 29.747 30.300 0.033 0.000 1.046 155 R HN -0.085 nan 8.270 nan 0.000 0.493 156 P HA 0.031 nan 4.420 nan 0.000 0.272 156 P C -0.265 177.086 177.300 0.084 0.000 1.223 156 P CA -0.230 62.932 63.100 0.103 0.000 0.784 156 P CB 0.450 32.189 31.700 0.066 0.000 0.923 157 I N 1.827 122.419 120.570 0.037 0.000 2.581 157 I HA 0.166 4.310 4.170 -0.044 0.000 0.288 157 I C 0.251 176.465 176.117 0.161 0.000 1.047 157 I CA -0.364 60.969 61.300 0.056 0.000 1.374 157 I CB -0.689 37.264 38.000 -0.078 0.000 1.423 157 I HN 0.431 nan 8.210 nan 0.000 0.549 158 Y N 3.624 123.917 120.300 -0.012 0.000 2.373 158 Y HA 0.733 5.257 4.550 -0.044 0.000 0.336 158 Y C -0.335 175.190 175.900 -0.625 0.000 0.979 158 Y CA -0.858 57.141 58.100 -0.169 0.000 1.080 158 Y CB 1.685 40.053 38.460 -0.154 0.000 1.190 158 Y HN 0.686 nan 8.280 nan 0.000 0.446 159 G N 3.001 110.813 108.800 -1.648 0.000 2.725 159 G HA2 0.647 4.581 3.960 -0.044 0.000 0.288 159 G HA3 0.647 4.581 3.960 -0.044 0.000 0.288 159 G C -2.303 171.801 174.900 -1.328 0.000 1.399 159 G CA -0.968 42.469 45.100 -2.772 0.000 0.859 159 G HN 0.612 nan 8.290 nan 0.000 0.479 160 V N -0.163 119.231 119.914 -0.866 0.000 2.709 160 V HA 0.522 4.615 4.120 -0.044 0.000 0.308 160 V C -0.448 175.581 176.094 -0.108 0.000 1.062 160 V CA -0.735 61.357 62.300 -0.348 0.000 0.901 160 V CB 1.926 33.572 31.823 -0.294 0.000 1.003 160 V HN 0.588 nan 8.190 nan 0.000 0.425 161 V N 6.245 126.160 119.914 0.002 0.000 2.350 161 V HA 0.341 4.434 4.120 -0.044 0.000 0.276 161 V C -2.280 173.839 176.094 0.041 0.000 1.028 161 V CA -1.963 60.379 62.300 0.070 0.000 0.860 161 V CB 1.556 33.450 31.823 0.119 0.000 0.990 161 V HN 0.744 nan 8.190 nan 0.000 0.453 162 P HA 0.144 nan 4.420 nan 0.000 0.265 162 P C -0.619 176.660 177.300 -0.035 0.000 1.193 162 P CA 0.167 63.221 63.100 -0.076 0.000 0.765 162 P CB 0.410 31.960 31.700 -0.250 0.000 0.823 163 K N 3.335 123.707 120.400 -0.047 0.000 2.422 163 K HA 0.467 4.761 4.320 -0.044 0.000 0.251 163 K C -2.380 174.224 176.600 0.006 0.000 0.933 163 K CA -2.030 54.270 56.287 0.022 0.000 0.798 163 K CB 0.892 33.416 32.500 0.040 0.000 1.238 163 K HN 0.306 nan 8.250 nan 0.000 0.428 164 P HA 0.093 nan 4.420 nan 0.000 0.268 164 P C 0.317 177.730 177.300 0.189 0.000 1.208 164 P CA -0.115 63.049 63.100 0.108 0.000 0.777 164 P CB 0.854 32.614 31.700 0.101 0.000 0.875 165 K N 0.162 120.647 120.400 0.142 0.000 2.034 165 K HA -0.104 4.189 4.320 -0.044 0.000 0.214 165 K C 1.121 177.848 176.600 0.212 0.000 1.051 165 K CA 1.794 58.174 56.287 0.155 0.000 0.931 165 K CB -0.533 32.014 32.500 0.078 0.000 0.715 165 K HN 0.530 nan 8.250 nan 0.000 0.446 166 V N -5.795 114.187 119.914 0.113 0.000 3.141 166 V HA 0.791 4.884 4.120 -0.044 0.000 0.312 166 V C 0.424 176.463 176.094 -0.091 0.000 1.157 166 V CA -0.404 61.888 62.300 -0.014 0.000 1.041 166 V CB 1.539 33.377 31.823 0.024 0.000 1.071 166 V HN 0.447 nan 8.190 nan 0.000 0.441 167 G N 0.263 108.865 108.800 -0.331 0.000 2.154 167 G HA2 -0.123 3.810 3.960 -0.044 0.000 0.186 167 G HA3 -0.123 3.810 3.960 -0.044 0.000 0.186 167 G C -0.454 174.350 174.900 -0.161 0.000 1.000 167 G CA 0.232 45.066 45.100 -0.443 0.000 0.664 167 G HN 2.246 nan 8.290 nan 0.000 0.513 168 Y N 0.941 121.219 120.300 -0.038 0.000 2.468 168 Y HA 0.829 5.352 4.550 -0.044 0.000 0.342 168 Y C 0.380 176.314 175.900 0.057 0.000 1.021 168 Y CA -1.179 56.929 58.100 0.013 0.000 1.079 168 Y CB 1.152 39.633 38.460 0.036 0.000 1.226 168 Y HN 0.503 nan 8.280 nan 0.000 0.460 169 S N 1.379 117.194 115.700 0.191 0.000 2.645 169 S HA 0.404 4.848 4.470 -0.044 0.000 0.266 169 S C -2.153 172.565 174.600 0.197 0.000 1.258 169 S CA -1.181 57.089 58.200 0.117 0.000 0.990 169 S CB 1.459 64.722 63.200 0.106 0.000 0.967 169 S HN 0.593 nan 8.310 nan 0.000 0.556 170 P HA -0.029 nan 4.420 nan 0.000 0.217 170 P C 1.008 178.408 177.300 0.168 0.000 1.150 170 P CA 1.132 64.326 63.100 0.156 0.000 0.832 170 P CB -0.017 31.712 31.700 0.049 0.000 0.787 171 E N 0.170 120.429 120.200 0.100 0.000 2.038 171 E HA -0.201 4.123 4.350 -0.044 0.000 0.195 171 E C 1.969 178.605 176.600 0.060 0.000 1.000 171 E CA 1.392 57.826 56.400 0.055 0.000 0.803 171 E CB -0.882 28.843 29.700 0.042 0.000 0.750 171 E HN 0.404 nan 8.360 nan 0.000 0.448 172 E N -0.254 120.011 120.200 0.107 0.000 2.085 172 E HA -0.197 4.127 4.350 -0.044 0.000 0.194 172 E C 1.875 178.535 176.600 0.100 0.000 0.994 172 E CA 1.014 57.474 56.400 0.098 0.000 0.801 172 E CB -0.267 29.517 29.700 0.139 0.000 0.743 172 E HN 0.214 nan 8.360 nan 0.000 0.453 173 F N 2.205 122.177 119.950 0.037 0.000 2.134 173 F HA -0.187 4.316 4.527 -0.041 0.000 0.299 173 F C 2.211 177.964 175.800 -0.078 0.000 1.097 173 F CA 1.788 59.772 58.000 -0.026 0.000 1.264 173 F CB -0.184 38.872 39.000 0.093 0.000 1.001 173 F HN -0.061 nan 8.300 nan 0.000 0.479 174 E N 0.318 120.391 120.200 -0.212 0.000 2.070 174 E HA -0.362 3.961 4.350 -0.044 0.000 0.197 174 E C 2.232 178.664 176.600 -0.278 0.000 1.004 174 E CA 1.826 58.036 56.400 -0.317 0.000 0.805 174 E CB -0.203 29.409 29.700 -0.147 0.000 0.744 174 E HN 0.308 nan 8.360 nan 0.000 0.451 175 K N 0.710 121.008 120.400 -0.170 0.000 1.973 175 K HA -0.186 4.108 4.320 -0.044 0.000 0.212 175 K C 2.151 178.677 176.600 -0.124 0.000 1.047 175 K CA 1.507 57.727 56.287 -0.112 0.000 0.937 175 K CB -0.932 31.526 32.500 -0.072 0.000 0.721 175 K HN 0.208 nan 8.250 nan 0.000 0.440 176 L N 0.753 121.877 121.223 -0.166 0.000 2.021 176 L HA -0.161 4.152 4.340 -0.044 0.000 0.215 176 L C 2.190 178.905 176.870 -0.257 0.000 1.074 176 L CA 2.439 57.172 54.840 -0.178 0.000 0.760 176 L CB -1.171 40.788 42.059 -0.166 0.000 0.889 176 L HN 0.332 nan 8.230 nan 0.000 0.433 177 A N -1.260 121.278 122.820 -0.469 0.000 1.851 177 A HA -0.336 3.958 4.320 -0.044 0.000 0.216 177 A C 2.322 179.732 177.584 -0.290 0.000 1.195 177 A CA 2.074 53.795 52.037 -0.527 0.000 0.622 177 A CB -1.459 16.975 19.000 -0.942 0.000 0.831 177 A HN 0.652 nan 8.150 nan 0.000 0.444 178 Y N 1.192 121.299 120.300 -0.321 0.000 2.114 178 Y HA -0.290 4.233 4.550 -0.045 0.000 0.282 178 Y C 2.011 177.809 175.900 -0.171 0.000 1.165 178 Y CA 2.295 60.264 58.100 -0.218 0.000 1.148 178 Y CB -0.263 38.088 38.460 -0.182 0.000 0.972 178 Y HN 0.388 nan 8.280 nan 0.000 0.504 179 D N 0.053 120.383 120.400 -0.118 0.000 2.097 179 D HA -0.186 4.428 4.640 -0.044 0.000 0.195 179 D C 2.382 178.556 176.300 -0.210 0.000 0.989 179 D CA 1.702 55.607 54.000 -0.158 0.000 0.827 179 D CB -0.524 40.238 40.800 -0.062 0.000 0.966 179 D HN 0.403 nan 8.370 nan 0.000 0.456 180 L N 0.380 121.486 121.223 -0.196 0.000 1.994 180 L HA -0.145 4.168 4.340 -0.044 0.000 0.208 180 L C 2.654 179.391 176.870 -0.222 0.000 1.071 180 L CA 0.783 55.510 54.840 -0.188 0.000 0.745 180 L CB -0.477 41.462 42.059 -0.200 0.000 0.892 180 L HN 0.036 nan 8.230 nan 0.000 0.431 181 L N -0.875 120.190 121.223 -0.265 0.000 2.127 181 L HA -0.207 4.106 4.340 -0.044 0.000 0.211 181 L C 2.664 179.381 176.870 -0.255 0.000 1.089 181 L CA 1.032 55.719 54.840 -0.255 0.000 0.757 181 L CB -0.515 41.397 42.059 -0.244 0.000 0.899 181 L HN 0.238 nan 8.230 nan 0.000 0.434 182 S N -0.167 115.324 115.700 -0.349 0.000 2.402 182 S HA -0.070 4.374 4.470 -0.044 0.000 0.229 182 S C 1.264 175.744 174.600 -0.201 0.000 1.021 182 S CA 0.915 58.906 58.200 -0.349 0.000 0.974 182 S CB -0.177 62.700 63.200 -0.539 0.000 0.800 182 S HN 0.436 nan 8.310 nan 0.000 0.484 183 N N 0.501 119.103 118.700 -0.164 0.000 2.327 183 N HA 0.288 5.002 4.740 -0.044 0.000 0.231 183 N C 1.001 176.485 175.510 -0.043 0.000 1.130 183 N CA 0.620 53.613 53.050 -0.094 0.000 0.845 183 N CB 0.700 39.135 38.487 -0.087 0.000 1.073 183 N HN 0.494 nan 8.380 nan 0.000 0.496 184 G N -0.142 108.631 108.800 -0.046 0.000 2.436 184 G HA2 -0.221 3.712 3.960 -0.044 0.000 0.204 184 G HA3 -0.221 3.712 3.960 -0.044 0.000 0.204 184 G C 0.314 175.236 174.900 0.038 0.000 1.026 184 G CA -0.184 44.925 45.100 0.015 0.000 0.658 184 G HN 0.558 nan 8.290 nan 0.000 0.499 185 A N 0.982 123.783 122.820 -0.032 0.000 2.580 185 A HA 0.404 4.697 4.320 -0.044 0.000 0.244 185 A C 1.234 178.623 177.584 -0.324 0.000 1.045 185 A CA 1.324 53.151 52.037 -0.350 0.000 0.761 185 A CB 0.108 18.804 19.000 -0.507 0.000 0.962 185 A HN 0.297 nan 8.150 nan 0.000 0.512 186 D N 0.147 120.322 120.400 -0.375 0.000 2.224 186 D HA 0.088 4.702 4.640 -0.044 0.000 0.205 186 D C 0.206 176.405 176.300 -0.168 0.000 0.965 186 D CA 2.138 56.031 54.000 -0.179 0.000 0.852 186 D CB -0.014 40.768 40.800 -0.029 0.000 0.947 186 D HN 0.762 nan 8.370 nan 0.000 0.494 187 Y N -2.583 117.480 120.300 -0.396 0.000 2.656 187 Y HA 0.524 5.049 4.550 -0.042 0.000 0.334 187 Y C -0.898 174.728 175.900 -0.457 0.000 1.179 187 Y CA -1.433 56.386 58.100 -0.467 0.000 1.050 187 Y CB 0.632 38.616 38.460 -0.794 0.000 1.308 187 Y HN -0.394 nan 8.280 nan 0.000 0.456 191 D N 1.011 121.450 120.400 0.066 0.000 2.362 191 D HA 0.020 4.634 4.640 -0.044 0.000 0.242 191 D C 1.438 177.675 176.300 -0.105 0.000 1.132 191 D CA -0.051 53.953 54.000 0.008 0.000 0.907 191 D CB 1.097 41.923 40.800 0.044 0.000 1.195 191 D HN 0.379 nan 8.370 nan 0.000 0.429 192 E N 2.455 122.488 120.200 -0.278 0.000 2.267 192 E HA -0.237 4.087 4.350 -0.044 0.000 0.197 192 E C 0.614 177.084 176.600 -0.216 0.000 0.998 192 E CA 1.039 57.176 56.400 -0.439 0.000 0.830 192 E CB -0.291 28.825 29.700 -0.974 0.000 0.751 192 E HN 0.491 nan 8.360 nan 0.000 0.491 193 N N 0.879 119.501 118.700 -0.129 0.000 2.280 193 N HA -0.002 4.711 4.740 -0.044 0.000 0.192 193 N C 0.338 175.814 175.510 -0.057 0.000 1.109 193 N CA -0.248 52.757 53.050 -0.074 0.000 0.855 193 N CB -0.213 38.249 38.487 -0.041 0.000 0.974 193 N HN 0.097 nan 8.380 nan 0.000 0.482 194 L N 2.515 123.702 121.223 -0.060 0.000 2.334 194 L HA 0.305 4.618 4.340 -0.044 0.000 0.286 194 L C 0.890 177.724 176.870 -0.060 0.000 1.108 194 L CA 0.026 54.823 54.840 -0.071 0.000 0.875 194 L CB 0.084 42.108 42.059 -0.058 0.000 1.246 194 L HN 0.263 nan 8.230 nan 0.000 0.439 195 T N -0.134 114.370 114.554 -0.083 0.000 2.757 195 T HA 0.240 4.563 4.350 -0.044 0.000 0.179 195 T C 0.589 175.267 174.700 -0.036 0.000 0.705 195 T CA 0.322 62.395 62.100 -0.046 0.000 1.952 195 T CB -0.007 68.822 68.868 -0.066 0.000 2.670 195 T HN 0.359 nan 8.240 nan 0.000 0.404 196 S N 2.756 118.400 115.700 -0.092 0.000 2.512 196 S HA 0.419 4.863 4.470 -0.044 0.000 0.161 196 S C -2.780 171.708 174.600 -0.188 0.000 1.383 196 S CA -1.149 56.995 58.200 -0.093 0.000 1.248 196 S CB 0.076 63.288 63.200 0.021 0.000 1.488 196 S HN 0.500 nan 8.310 nan 0.000 0.382 197 P HA 0.229 nan 4.420 nan 0.000 0.279 197 P C 1.550 178.571 177.300 -0.465 0.000 1.282 197 P CA -0.696 62.117 63.100 -0.480 0.000 0.788 197 P CB 0.239 31.373 31.700 -0.944 0.000 1.139 198 W N 0.943 122.116 121.300 -0.212 0.000 2.342 198 W HA -0.213 4.421 4.660 -0.044 0.000 0.297 198 W C 1.623 178.095 176.519 -0.078 0.000 1.213 198 W CA 1.151 58.445 57.345 -0.084 0.000 1.251 198 W CB -2.047 27.427 29.460 0.024 0.000 1.136 198 W HN 0.376 nan 8.180 nan 0.000 0.526 199 Y N 0.345 120.086 120.300 -0.931 0.000 2.583 199 Y HA 0.306 4.830 4.550 -0.044 0.000 0.293 199 Y C 0.606 176.253 175.900 -0.422 0.000 1.157 199 Y CA 0.652 58.246 58.100 -0.842 0.000 1.315 199 Y CB -0.901 36.704 38.460 -1.425 0.000 1.021 199 Y HN -0.111 nan 8.280 nan 0.000 0.536 200 N N 1.203 119.514 118.700 -0.649 0.000 2.976 200 N HA 0.082 4.795 4.740 -0.044 0.000 0.220 200 N C -1.479 173.832 175.510 -0.331 0.000 1.428 200 N CA -0.259 52.531 53.050 -0.433 0.000 0.748 200 N CB 0.610 38.782 38.487 -0.526 0.000 1.484 200 N HN 0.063 nan 8.380 nan 0.000 0.578 201 R N 1.341 121.740 120.500 -0.170 0.000 2.543 201 R HA 0.111 4.425 4.340 -0.044 0.000 0.277 201 R C 1.344 177.648 176.300 0.006 0.000 1.074 201 R CA -0.341 55.723 56.100 -0.060 0.000 1.076 201 R CB 0.144 30.444 30.300 -0.001 0.000 0.993 201 R HN 0.457 nan 8.270 nan 0.000 0.459 202 F N 3.137 123.054 119.950 -0.054 0.000 2.065 202 F HA -0.311 4.194 4.527 -0.038 0.000 0.298 202 F C 2.489 178.328 175.800 0.066 0.000 1.112 202 F CA 2.792 60.806 58.000 0.023 0.000 1.212 202 F CB -0.113 38.897 39.000 0.018 0.000 0.975 202 F HN 0.741 nan 8.300 nan 0.000 0.476 203 E N 0.386 120.737 120.200 0.252 0.000 2.118 203 E HA -0.245 4.078 4.350 -0.044 0.000 0.195 203 E C 1.860 178.466 176.600 0.011 0.000 0.992 203 E CA 1.725 58.214 56.400 0.148 0.000 0.804 203 E CB -0.997 28.790 29.700 0.146 0.000 0.741 203 E HN 0.754 nan 8.360 nan 0.000 0.458 204 E N -0.183 120.010 120.200 -0.011 0.000 2.028 204 E HA -0.177 4.147 4.350 -0.044 0.000 0.191 204 E C 2.494 179.040 176.600 -0.090 0.000 0.988 204 E CA 1.280 57.658 56.400 -0.037 0.000 0.799 204 E CB -0.226 29.461 29.700 -0.022 0.000 0.755 204 E HN 0.671 nan 8.360 nan 0.000 0.447 205 R N 1.022 121.433 120.500 -0.148 0.000 2.189 205 R HA 0.073 4.387 4.340 -0.044 0.000 0.223 205 R C 2.191 178.220 176.300 -0.452 0.000 1.092 205 R CA 1.023 56.988 56.100 -0.224 0.000 0.989 205 R CB -0.283 29.833 30.300 -0.306 0.000 0.876 205 R HN 0.052 nan 8.270 nan 0.000 0.457 206 A N 1.989 124.584 122.820 -0.375 0.000 1.877 206 A HA -0.172 4.121 4.320 -0.044 0.000 0.216 206 A C 1.950 179.437 177.584 -0.162 0.000 1.186 206 A CA 1.570 53.444 52.037 -0.271 0.000 0.620 206 A CB -0.379 18.569 19.000 -0.087 0.000 0.822 206 A HN 0.489 nan 8.150 nan 0.000 0.443 207 E N -0.399 119.740 120.200 -0.102 0.000 2.150 207 E HA -0.091 4.232 4.350 -0.044 0.000 0.193 207 E C 1.873 178.418 176.600 -0.092 0.000 0.985 207 E CA 0.922 57.285 56.400 -0.062 0.000 0.814 207 E CB -0.231 29.450 29.700 -0.032 0.000 0.752 207 E HN 0.689 nan 8.360 nan 0.000 0.466 208 I N 0.558 121.052 120.570 -0.127 0.000 2.142 208 I HA -0.291 3.852 4.170 -0.044 0.000 0.240 208 I C 2.308 178.313 176.117 -0.187 0.000 1.078 208 I CA 0.817 62.035 61.300 -0.136 0.000 1.343 208 I CB -0.210 37.721 38.000 -0.114 0.000 1.046 208 I HN 0.205 nan 8.210 nan 0.000 0.405 209 M N 0.484 119.907 119.600 -0.296 0.000 2.149 209 M HA -0.178 4.276 4.480 -0.044 0.000 0.261 209 M C 2.584 178.803 176.300 -0.136 0.000 1.064 209 M CA 1.936 57.040 55.300 -0.327 0.000 1.102 209 M CB -1.518 30.667 32.600 -0.692 0.000 1.369 209 M HN 0.316 nan 8.290 nan 0.000 0.408 210 A N 0.601 123.371 122.820 -0.083 0.000 1.883 210 A HA -0.209 4.085 4.320 -0.044 0.000 0.217 210 A C 2.537 180.108 177.584 -0.021 0.000 1.186 210 A CA 3.188 55.219 52.037 -0.011 0.000 0.624 210 A CB -1.006 17.997 19.000 0.005 0.000 0.822 210 A HN 0.491 nan 8.150 nan 0.000 0.444 211 K N -0.201 120.172 120.400 -0.044 0.000 2.007 211 K HA 0.054 4.347 4.320 -0.044 0.000 0.206 211 K C 1.809 178.390 176.600 -0.032 0.000 1.047 211 K CA 1.428 57.693 56.287 -0.037 0.000 0.937 211 K CB -1.014 31.455 32.500 -0.051 0.000 0.718 211 K HN 0.378 nan 8.250 nan 0.000 0.438 212 I N 1.308 121.845 120.570 -0.056 0.000 2.151 212 I HA -0.245 3.899 4.170 -0.044 0.000 0.243 212 I C 2.563 178.677 176.117 -0.004 0.000 1.080 212 I CA 1.431 62.718 61.300 -0.021 0.000 1.339 212 I CB -0.952 36.993 38.000 -0.091 0.000 1.039 212 I HN 0.275 nan 8.210 nan 0.000 0.409 213 I N 0.495 121.048 120.570 -0.028 0.000 2.286 213 I HA -0.297 3.846 4.170 -0.044 0.000 0.248 213 I C 2.198 178.319 176.117 0.007 0.000 1.115 213 I CA 1.303 62.597 61.300 -0.009 0.000 1.392 213 I CB -0.422 37.589 38.000 0.018 0.000 1.065 213 I HN 0.207 nan 8.210 nan 0.000 0.418 214 D N 0.831 121.237 120.400 0.011 0.000 2.097 214 D HA -0.198 4.415 4.640 -0.044 0.000 0.195 214 D C 2.094 178.406 176.300 0.021 0.000 0.989 214 D CA 1.243 55.253 54.000 0.016 0.000 0.827 214 D CB -0.110 40.697 40.800 0.013 0.000 0.966 214 D HN 0.265 nan 8.370 nan 0.000 0.456 215 K N 0.703 121.122 120.400 0.032 0.000 2.001 215 K HA -0.089 4.204 4.320 -0.044 0.000 0.208 215 K C 2.034 178.675 176.600 0.068 0.000 1.048 215 K CA 0.836 57.158 56.287 0.059 0.000 0.932 215 K CB -0.069 32.485 32.500 0.089 0.000 0.715 215 K HN -0.113 nan 8.250 nan 0.000 0.437 216 V N 1.930 121.877 119.914 0.055 0.000 2.568 216 V HA -0.234 3.860 4.120 -0.044 0.000 0.253 216 V C 1.982 178.056 176.094 -0.033 0.000 1.072 216 V CA 1.904 64.184 62.300 -0.034 0.000 1.084 216 V CB -0.472 31.279 31.823 -0.120 0.000 0.676 216 V HN 0.393 nan 8.190 nan 0.000 0.469 217 E N 0.022 120.218 120.200 -0.007 0.000 2.051 217 E HA -0.170 4.154 4.350 -0.044 0.000 0.189 217 E C 2.100 178.703 176.600 0.005 0.000 0.979 217 E CA 1.074 57.473 56.400 -0.001 0.000 0.803 217 E CB -0.216 29.490 29.700 0.011 0.000 0.761 217 E HN 0.565 nan 8.360 nan 0.000 0.451 218 N N 1.249 119.956 118.700 0.013 0.000 2.223 218 N HA -0.169 4.544 4.740 -0.044 0.000 0.185 218 N C 1.403 176.921 175.510 0.013 0.000 1.016 218 N CA 1.256 54.314 53.050 0.014 0.000 0.863 218 N CB 0.160 38.657 38.487 0.017 0.000 0.983 218 N HN 0.183 nan 8.380 nan 0.000 0.429 219 E N -1.462 118.747 120.200 0.015 0.000 2.086 219 E HA -0.053 4.271 4.350 -0.044 0.000 0.190 219 E C 1.648 178.246 176.600 -0.005 0.000 0.975 219 E CA 1.524 57.931 56.400 0.013 0.000 0.813 219 E CB -0.040 29.680 29.700 0.032 0.000 0.768 219 E HN 0.571 nan 8.360 nan 0.000 0.457 220 T N -3.130 111.413 114.554 -0.019 0.000 3.037 220 T HA 0.205 4.529 4.350 -0.044 0.000 0.252 220 T C 1.627 176.321 174.700 -0.011 0.000 1.073 220 T CA 0.512 62.596 62.100 -0.026 0.000 1.091 220 T CB 0.522 69.360 68.868 -0.050 0.000 0.935 220 T HN 0.263 nan 8.240 nan 0.000 0.488 221 G N 1.189 109.986 108.800 -0.004 0.000 2.153 221 G HA2 -0.209 3.724 3.960 -0.044 0.000 0.252 221 G HA3 -0.209 3.724 3.960 -0.044 0.000 0.252 221 G C -0.306 174.599 174.900 0.007 0.000 0.994 221 G CA 0.251 45.354 45.100 0.005 0.000 0.698 221 G HN 0.684 nan 8.290 nan 0.000 0.521 222 E N 0.080 120.280 120.200 0.000 0.000 2.238 222 E HA 0.423 4.746 4.350 -0.044 0.000 0.267 222 E C -0.074 176.531 176.600 0.009 0.000 0.887 222 E CA -1.142 55.262 56.400 0.006 0.000 0.769 222 E CB 1.224 30.922 29.700 -0.002 0.000 1.187 222 E HN -0.012 nan 8.360 nan 0.000 0.416 223 K N 2.514 122.929 120.400 0.025 0.000 2.436 223 K HA 0.209 4.503 4.320 -0.044 0.000 0.275 223 K C -0.174 176.442 176.600 0.028 0.000 0.999 223 K CA 0.194 56.503 56.287 0.037 0.000 0.980 223 K CB 0.377 32.912 32.500 0.059 0.000 0.919 223 K HN 0.313 nan 8.250 nan 0.000 0.484 224 K N 0.857 121.276 120.400 0.032 0.000 2.477 224 K HA 0.493 4.786 4.320 -0.044 0.000 0.255 224 K C -0.192 176.445 176.600 0.062 0.000 0.952 224 K CA -0.664 55.634 56.287 0.019 0.000 0.826 224 K CB 2.393 34.880 32.500 -0.021 0.000 1.331 224 K HN 0.646 nan 8.250 nan 0.000 0.437 225 T N -0.315 114.277 114.554 0.064 0.000 2.754 225 T HA 0.672 4.996 4.350 -0.044 0.000 0.296 225 T C -2.084 172.682 174.700 0.110 0.000 1.205 225 T CA -0.560 61.615 62.100 0.125 0.000 1.009 225 T CB 0.959 69.940 68.868 0.189 0.000 1.368 225 T HN 0.559 nan 8.240 nan 0.000 0.509 226 W N 2.837 124.089 121.300 -0.079 0.000 3.326 226 W HA 0.606 5.243 4.660 -0.038 0.000 0.333 226 W C -2.275 174.253 176.519 0.015 0.000 1.108 226 W CA -1.664 55.599 57.345 -0.137 0.000 1.245 226 W CB 0.723 30.170 29.460 -0.021 0.000 1.331 226 W HN 0.418 nan 8.180 nan 0.000 0.464 227 F N 5.874 125.512 119.950 -0.520 0.000 2.509 227 F HA 0.508 5.010 4.527 -0.042 0.000 0.350 227 F C 0.954 176.160 175.800 -0.990 0.000 1.220 227 F CA -1.297 56.307 58.000 -0.661 0.000 1.151 227 F CB -0.561 38.085 39.000 -0.590 0.000 1.379 227 F HN 0.458 nan 8.300 nan 0.000 0.610 228 A N 3.048 125.181 122.820 -1.145 0.000 2.347 228 A HA 0.268 4.561 4.320 -0.044 0.000 0.287 228 A C 0.436 177.868 177.584 -0.254 0.000 1.199 228 A CA -0.590 50.710 52.037 -1.229 0.000 0.851 228 A CB -0.130 17.846 19.000 -1.706 0.000 1.118 228 A HN 0.564 nan 8.150 nan 0.000 0.525 229 N N 2.746 121.420 118.700 -0.043 0.000 2.399 229 N HA 0.109 4.822 4.740 -0.044 0.000 0.259 229 N C 0.805 176.386 175.510 0.118 0.000 1.160 229 N CA -0.291 52.782 53.050 0.039 0.000 0.946 229 N CB 0.230 38.723 38.487 0.009 0.000 1.156 229 N HN 0.634 nan 8.380 nan 0.000 0.489 230 I N -0.173 120.385 120.570 -0.020 0.000 3.728 230 I HA 0.173 4.317 4.170 -0.044 0.000 0.307 230 I C 0.008 176.024 176.117 -0.168 0.000 1.276 230 I CA -0.210 60.966 61.300 -0.207 0.000 1.285 230 I CB -0.451 37.421 38.000 -0.215 0.000 1.038 230 I HN 0.120 nan 8.210 nan 0.000 0.445 231 T N 3.605 118.098 114.554 -0.103 0.000 2.718 231 T HA 0.317 4.641 4.350 -0.044 0.000 0.265 231 T C 0.171 174.816 174.700 -0.093 0.000 1.014 231 T CA 0.863 62.908 62.100 -0.092 0.000 1.172 231 T CB -0.017 68.800 68.868 -0.085 0.000 1.007 231 T HN 0.737 nan 8.240 nan 0.000 0.500 232 A N 3.559 126.331 122.820 -0.081 0.000 2.375 232 A HA 0.501 4.795 4.320 -0.044 0.000 0.299 232 A C -1.239 176.315 177.584 -0.049 0.000 1.044 232 A CA -1.008 50.987 52.037 -0.070 0.000 0.585 232 A CB 0.452 19.395 19.000 -0.094 0.000 1.438 232 A HN 0.604 nan 8.150 nan 0.000 0.574 233 D N 0.046 120.423 120.400 -0.038 0.000 2.378 233 D HA 0.229 4.842 4.640 -0.044 0.000 0.238 233 D C 1.491 177.781 176.300 -0.017 0.000 1.180 233 D CA -0.075 53.911 54.000 -0.023 0.000 0.895 233 D CB 0.909 41.699 40.800 -0.018 0.000 1.192 233 D HN 0.540 nan 8.370 nan 0.000 0.438 234 L N 2.181 123.404 121.223 -0.001 0.000 1.997 234 L HA -0.256 4.057 4.340 -0.044 0.000 0.216 234 L C 2.201 179.090 176.870 0.031 0.000 1.074 234 L CA 1.797 56.651 54.840 0.025 0.000 0.763 234 L CB -0.592 41.477 42.059 0.017 0.000 0.890 234 L HN 0.479 nan 8.230 nan 0.000 0.434 235 L N -1.103 120.128 121.223 0.013 0.000 2.042 235 L HA -0.220 4.094 4.340 -0.044 0.000 0.210 235 L C 2.509 179.376 176.870 -0.005 0.000 1.076 235 L CA 1.406 56.256 54.840 0.015 0.000 0.749 235 L CB -0.769 41.293 42.059 0.006 0.000 0.893 235 L HN 0.258 nan 8.230 nan 0.000 0.432 236 E N -0.109 120.072 120.200 -0.032 0.000 2.110 236 E HA -0.180 4.143 4.350 -0.044 0.000 0.193 236 E C 2.250 178.778 176.600 -0.121 0.000 0.988 236 E CA 1.230 57.585 56.400 -0.075 0.000 0.804 236 E CB -0.241 29.410 29.700 -0.083 0.000 0.745 236 E HN 0.400 nan 8.360 nan 0.000 0.458 237 M N 0.121 119.667 119.600 -0.090 0.000 2.117 237 M HA -0.161 4.293 4.480 -0.044 0.000 0.262 237 M C 1.995 178.254 176.300 -0.068 0.000 1.065 237 M CA 1.412 56.647 55.300 -0.107 0.000 1.114 237 M CB -0.354 32.216 32.600 -0.050 0.000 1.361 237 M HN 0.132 nan 8.290 nan 0.000 0.408 238 E N 0.351 120.556 120.200 0.008 0.000 2.031 238 E HA -0.239 4.084 4.350 -0.044 0.000 0.193 238 E C 2.055 178.667 176.600 0.020 0.000 0.994 238 E CA 1.328 57.766 56.400 0.063 0.000 0.800 238 E CB -0.212 29.561 29.700 0.120 0.000 0.752 238 E HN 0.577 nan 8.360 nan 0.000 0.447 239 Q N 0.302 120.091 119.800 -0.019 0.000 2.112 239 Q HA -0.185 4.129 4.340 -0.044 0.000 0.206 239 Q C 2.180 178.123 176.000 -0.094 0.000 0.987 239 Q CA 1.377 57.157 55.803 -0.038 0.000 0.858 239 Q CB -0.113 28.600 28.738 -0.042 0.000 0.905 239 Q HN 0.153 nan 8.270 nan 0.000 0.420 240 R N -0.073 120.297 120.500 -0.216 0.000 2.153 240 R HA -0.012 4.302 4.340 -0.044 0.000 0.218 240 R C 2.179 178.366 176.300 -0.188 0.000 1.072 240 R CA 0.605 56.453 56.100 -0.419 0.000 0.990 240 R CB -0.051 29.613 30.300 -1.059 0.000 0.889 240 R HN 0.214 nan 8.270 nan 0.000 0.452 241 L N 0.424 121.570 121.223 -0.128 0.000 2.056 241 L HA -0.151 4.162 4.340 -0.044 0.000 0.207 241 L C 2.534 179.220 176.870 -0.307 0.000 1.078 241 L CA 1.321 56.108 54.840 -0.087 0.000 0.749 241 L CB -0.318 41.784 42.059 0.073 0.000 0.901 241 L HN 0.253 nan 8.230 nan 0.000 0.433 242 E N 0.019 120.049 120.200 -0.283 0.000 2.051 242 E HA -0.210 4.114 4.350 -0.044 0.000 0.192 242 E C 2.243 178.709 176.600 -0.223 0.000 0.991 242 E CA 1.523 57.686 56.400 -0.395 0.000 0.799 242 E CB 0.105 29.735 29.700 -0.116 0.000 0.748 242 E HN 0.222 nan 8.360 nan 0.000 0.449 243 V N 1.483 121.364 119.914 -0.054 0.000 2.252 243 V HA -0.318 3.775 4.120 -0.044 0.000 0.249 243 V C 2.485 178.620 176.094 0.068 0.000 1.056 243 V CA 1.869 64.208 62.300 0.066 0.000 1.022 243 V CB -0.527 31.439 31.823 0.239 0.000 0.641 243 V HN 0.362 nan 8.190 nan 0.000 0.445 244 L N -0.081 121.196 121.223 0.091 0.000 2.046 244 L HA -0.178 4.135 4.340 -0.044 0.000 0.208 244 L C 2.719 179.576 176.870 -0.022 0.000 1.077 244 L CA 1.706 56.595 54.840 0.081 0.000 0.747 244 L CB -0.885 41.227 42.059 0.089 0.000 0.896 244 L HN 0.379 nan 8.230 nan 0.000 0.432 245 A N -0.334 122.378 122.820 -0.180 0.000 1.930 245 A HA -0.202 4.092 4.320 -0.044 0.000 0.217 245 A C 1.883 179.412 177.584 -0.090 0.000 1.175 245 A CA 1.802 53.720 52.037 -0.199 0.000 0.627 245 A CB -0.427 18.226 19.000 -0.578 0.000 0.815 245 A HN 0.343 nan 8.150 nan 0.000 0.443 246 D N -0.232 120.114 120.400 -0.090 0.000 2.269 246 D HA -0.023 4.590 4.640 -0.044 0.000 0.208 246 D C 1.630 177.935 176.300 0.007 0.000 0.963 246 D CA 0.748 54.732 54.000 -0.026 0.000 0.864 246 D CB -0.102 40.686 40.800 -0.020 0.000 0.936 246 D HN 0.458 nan 8.370 nan 0.000 0.505 247 L N -0.843 120.392 121.223 0.020 0.000 2.529 247 L HA 0.189 4.503 4.340 -0.044 0.000 0.223 247 L C 1.414 178.310 176.870 0.043 0.000 1.113 247 L CA 0.390 55.252 54.840 0.038 0.000 0.861 247 L CB 0.119 42.212 42.059 0.057 0.000 1.012 247 L HN 0.088 nan 8.230 nan 0.000 0.461 248 G N 0.521 109.345 108.800 0.040 0.000 2.136 248 G HA2 -0.254 3.679 3.960 -0.044 0.000 0.242 248 G HA3 -0.254 3.679 3.960 -0.044 0.000 0.242 248 G C 0.261 175.198 174.900 0.061 0.000 0.989 248 G CA -0.121 45.008 45.100 0.048 0.000 0.682 248 G HN 0.190 nan 8.290 nan 0.000 0.522 249 L N -1.187 120.081 121.223 0.075 0.000 2.468 249 L HA 0.423 4.737 4.340 -0.044 0.000 0.253 249 L C 1.786 178.688 176.870 0.054 0.000 1.237 249 L CA 0.422 55.325 54.840 0.105 0.000 0.823 249 L CB 0.350 42.510 42.059 0.168 0.000 1.124 249 L HN 0.180 nan 8.230 nan 0.000 0.504 250 K N -1.595 118.833 120.400 0.046 0.000 2.474 250 K HA 0.223 4.517 4.320 -0.044 0.000 0.204 250 K C -0.337 176.079 176.600 -0.307 0.000 1.220 250 K CA -0.099 56.125 56.287 -0.104 0.000 0.966 250 K CB 0.634 33.095 32.500 -0.065 0.000 1.049 250 K HN 0.427 nan 8.250 nan 0.000 0.554 251 H N -0.223 118.806 119.070 -0.069 0.000 2.622 251 H HA 0.597 5.125 4.556 -0.046 0.000 0.363 251 H C -1.342 173.902 175.328 -0.140 0.000 1.151 251 H CA -0.714 55.268 56.048 -0.111 0.000 1.184 251 H CB 2.083 31.858 29.762 0.022 0.000 1.643 251 H HN 0.150 nan 8.280 nan 0.000 0.531 252 A N 3.349 126.153 122.820 -0.027 0.000 2.357 252 A HA 0.413 4.706 4.320 -0.044 0.000 0.295 252 A C -0.676 176.872 177.584 -0.062 0.000 1.121 252 A CA -0.733 51.270 52.037 -0.058 0.000 0.742 252 A CB 0.700 19.679 19.000 -0.035 0.000 1.181 252 A HN 0.732 nan 8.150 nan 0.000 0.454 253 M N 3.753 123.307 119.600 -0.076 0.000 2.233 253 M HA 0.655 5.109 4.480 -0.044 0.000 0.355 253 M C -1.660 174.606 176.300 -0.057 0.000 1.191 253 M CA -0.182 55.095 55.300 -0.038 0.000 1.101 253 M CB 0.924 33.527 32.600 0.006 0.000 1.592 253 M HN 0.388 nan 8.290 nan 0.000 0.461 254 V N 3.762 123.627 119.914 -0.082 0.000 2.760 254 V HA 0.287 4.381 4.120 -0.044 0.000 0.309 254 V C -1.146 174.868 176.094 -0.133 0.000 1.077 254 V CA -0.925 61.310 62.300 -0.107 0.000 0.910 254 V CB 2.157 33.909 31.823 -0.117 0.000 1.008 254 V HN 0.756 nan 8.190 nan 0.000 0.424 255 D N 3.137 123.465 120.400 -0.120 0.000 2.455 255 D HA 0.133 4.747 4.640 -0.044 0.000 0.234 255 D C 1.291 177.490 176.300 -0.169 0.000 1.224 255 D CA 0.054 53.983 54.000 -0.118 0.000 0.999 255 D CB 1.326 42.069 40.800 -0.095 0.000 1.072 255 D HN 0.473 nan 8.370 nan 0.000 0.514 256 V N 0.435 120.180 119.914 -0.281 0.000 2.343 256 V HA -0.228 3.865 4.120 -0.044 0.000 0.247 256 V C 1.961 177.860 176.094 -0.325 0.000 1.051 256 V CA 0.978 63.045 62.300 -0.388 0.000 1.036 256 V CB -0.768 30.580 31.823 -0.791 0.000 0.654 256 V HN 0.281 nan 8.190 nan 0.000 0.451 257 V N 0.576 120.341 119.914 -0.248 0.000 2.295 257 V HA -0.204 3.890 4.120 -0.044 0.000 0.246 257 V C 2.543 178.578 176.094 -0.098 0.000 1.049 257 V CA 2.595 64.833 62.300 -0.103 0.000 1.024 257 V CB -0.563 31.288 31.823 0.047 0.000 0.648 257 V HN 0.467 nan 8.190 nan 0.000 0.447 258 I N -0.245 120.279 120.570 -0.076 0.000 2.252 258 I HA -0.212 3.932 4.170 -0.044 0.000 0.245 258 I C 2.550 178.621 176.117 -0.075 0.000 1.102 258 I CA 1.659 62.927 61.300 -0.053 0.000 1.385 258 I CB -0.617 37.358 38.000 -0.043 0.000 1.064 258 I HN 0.299 nan 8.210 nan 0.000 0.414 259 T N 0.334 114.826 114.554 -0.104 0.000 2.720 259 T HA 0.006 4.330 4.350 -0.044 0.000 0.268 259 T C 0.928 175.572 174.700 -0.093 0.000 1.037 259 T CA 1.329 63.376 62.100 -0.088 0.000 1.144 259 T CB -0.527 68.285 68.868 -0.093 0.000 0.864 259 T HN 0.684 nan 8.240 nan 0.000 0.444 260 G N -0.775 107.913 108.800 -0.186 0.000 2.662 260 G HA2 -0.138 3.796 3.960 -0.044 0.000 0.686 260 G HA3 -0.138 3.796 3.960 -0.044 0.000 0.686 260 G C 0.132 174.910 174.900 -0.203 0.000 1.271 260 G CA -0.281 44.674 45.100 -0.240 0.000 0.816 260 G HN 0.375 nan 8.290 nan 0.000 0.608 261 W N 0.658 122.008 121.300 0.085 0.000 2.467 261 W HA 0.191 4.879 4.660 0.045 0.000 0.275 261 W C 2.568 179.131 176.519 0.074 0.000 1.239 261 W CA 1.099 58.494 57.345 0.083 0.000 1.266 261 W CB -0.233 29.257 29.460 0.050 0.000 1.112 261 W HN 0.987 nan 8.180 nan 0.000 0.576 262 G N 0.753 109.697 108.800 0.240 0.000 2.469 262 G HA2 -0.178 3.756 3.960 -0.044 0.000 0.219 262 G HA3 -0.178 3.756 3.960 -0.044 0.000 0.219 262 G C 1.443 176.419 174.900 0.128 0.000 1.150 262 G CA 1.511 46.704 45.100 0.156 0.000 0.763 262 G HN 0.335 nan 8.290 nan 0.000 0.561 263 A N -1.214 121.679 122.820 0.122 0.000 2.585 263 A HA 0.554 4.848 4.320 -0.044 0.000 0.266 263 A C 1.667 179.351 177.584 0.166 0.000 1.178 263 A CA 0.092 52.210 52.037 0.134 0.000 0.966 263 A CB 0.135 19.194 19.000 0.099 0.000 1.170 263 A HN 0.249 nan 8.150 nan 0.000 0.558 264 L N 0.287 121.600 121.223 0.150 0.000 2.083 264 L HA -0.001 4.313 4.340 -0.044 0.000 0.209 264 L C 2.241 179.205 176.870 0.157 0.000 1.083 264 L CA 2.174 57.093 54.840 0.132 0.000 0.752 264 L CB -0.472 41.675 42.059 0.147 0.000 0.899 264 L HN 0.499 nan 8.230 nan 0.000 0.433 265 R N -2.035 118.584 120.500 0.198 0.000 2.092 265 R HA -0.232 4.082 4.340 -0.044 0.000 0.231 265 R C 2.385 178.775 176.300 0.149 0.000 1.119 265 R CA 1.665 57.873 56.100 0.180 0.000 0.970 265 R CB -0.504 29.907 30.300 0.184 0.000 0.864 265 R HN 0.488 nan 8.270 nan 0.000 0.440 266 Y N 1.058 121.390 120.300 0.052 0.000 2.145 266 Y HA -0.207 4.309 4.550 -0.055 0.000 0.286 266 Y C 1.923 177.836 175.900 0.021 0.000 1.145 266 Y CA 1.400 59.517 58.100 0.027 0.000 1.148 266 Y CB -0.147 38.326 38.460 0.021 0.000 0.981 266 Y HN -0.012 nan 8.280 nan 0.000 0.507 267 I N 0.908 121.469 120.570 -0.014 0.000 2.208 267 I HA -0.283 3.861 4.170 -0.044 0.000 0.245 267 I C 2.620 178.674 176.117 -0.106 0.000 1.097 267 I CA 1.506 62.746 61.300 -0.101 0.000 1.363 267 I CB -1.350 36.655 38.000 0.008 0.000 1.051 267 I HN 0.309 nan 8.210 nan 0.000 0.413 268 R N 1.345 121.825 120.500 -0.032 0.000 2.081 268 R HA -0.182 4.131 4.340 -0.044 0.000 0.235 268 R C 1.641 177.918 176.300 -0.039 0.000 1.131 268 R CA 1.794 57.890 56.100 -0.006 0.000 0.960 268 R CB -0.478 29.854 30.300 0.053 0.000 0.856 268 R HN 0.304 nan 8.270 nan 0.000 0.436 269 D N 0.892 121.245 120.400 -0.077 0.000 2.097 269 D HA -0.159 4.455 4.640 -0.044 0.000 0.197 269 D C 1.923 178.103 176.300 -0.201 0.000 0.984 269 D CA 0.857 54.791 54.000 -0.108 0.000 0.826 269 D CB -0.356 40.390 40.800 -0.090 0.000 0.973 269 D HN 0.138 nan 8.370 nan 0.000 0.460 270 L N 1.013 122.028 121.223 -0.347 0.000 2.042 270 L HA -0.130 4.184 4.340 -0.044 0.000 0.210 270 L C 2.115 178.839 176.870 -0.244 0.000 1.076 270 L CA 1.794 56.383 54.840 -0.418 0.000 0.749 270 L CB -0.838 40.907 42.059 -0.524 0.000 0.893 270 L HN -0.015 nan 8.230 nan 0.000 0.432 271 A N -0.738 122.033 122.820 -0.081 0.000 1.902 271 A HA -0.111 4.183 4.320 -0.044 0.000 0.217 271 A C 2.452 180.086 177.584 0.083 0.000 1.181 271 A CA 1.887 53.960 52.037 0.060 0.000 0.623 271 A CB -1.156 17.865 19.000 0.036 0.000 0.818 271 A HN 0.564 nan 8.150 nan 0.000 0.443 272 A N 0.111 122.950 122.820 0.031 0.000 1.877 272 A HA -0.199 4.095 4.320 -0.044 0.000 0.216 272 A C 1.784 179.373 177.584 0.008 0.000 1.186 272 A CA 1.954 54.023 52.037 0.054 0.000 0.620 272 A CB -0.726 18.275 19.000 0.002 0.000 0.822 272 A HN 0.444 nan 8.150 nan 0.000 0.443 273 D N -1.123 119.218 120.400 -0.099 0.000 2.133 273 D HA -0.171 4.442 4.640 -0.044 0.000 0.195 273 D C 1.437 177.690 176.300 -0.080 0.000 0.997 273 D CA 1.406 55.314 54.000 -0.153 0.000 0.840 273 D CB -0.432 40.184 40.800 -0.305 0.000 0.947 273 D HN 0.574 nan 8.370 nan 0.000 0.452 274 Y N -0.073 120.236 120.300 0.015 0.000 2.616 274 Y HA 0.192 4.714 4.550 -0.048 0.000 0.296 274 Y C 1.873 177.814 175.900 0.067 0.000 1.154 274 Y CA 0.530 58.648 58.100 0.030 0.000 1.325 274 Y CB -0.309 38.160 38.460 0.016 0.000 1.007 274 Y HN 0.045 nan 8.280 nan 0.000 0.542 275 G N 0.587 109.530 108.800 0.238 0.000 2.198 275 G HA2 -0.283 3.650 3.960 -0.044 0.000 0.257 275 G HA3 -0.283 3.650 3.960 -0.044 0.000 0.257 275 G C -0.192 174.927 174.900 0.364 0.000 1.042 275 G CA 0.076 45.368 45.100 0.320 0.000 0.791 275 G HN 0.284 nan 8.290 nan 0.000 0.502 276 L N 0.163 121.521 121.223 0.224 0.000 2.309 276 L HA 0.741 5.055 4.340 -0.044 0.000 0.282 276 L C 0.930 177.662 176.870 -0.230 0.000 1.036 276 L CA -0.549 54.258 54.840 -0.054 0.000 0.806 276 L CB 1.722 43.782 42.059 0.001 0.000 1.220 276 L HN 0.309 nan 8.230 nan 0.000 0.429 277 A N 4.451 126.794 122.820 -0.795 0.000 2.354 277 A HA 0.660 4.953 4.320 -0.044 0.000 0.269 277 A C -0.355 177.051 177.584 -0.297 0.000 1.109 277 A CA -0.349 51.240 52.037 -0.748 0.000 0.800 277 A CB 0.192 18.452 19.000 -1.234 0.000 1.045 277 A HN 0.641 nan 8.150 nan 0.000 0.489 278 I N 1.494 121.997 120.570 -0.112 0.000 2.354 278 I HA 0.236 4.380 4.170 -0.044 0.000 0.292 278 I C -0.229 175.835 176.117 -0.087 0.000 0.989 278 I CA -0.387 60.871 61.300 -0.070 0.000 1.188 278 I CB 1.442 39.413 38.000 -0.049 0.000 1.342 278 I HN 0.797 nan 8.210 nan 0.000 0.457 279 H N 4.505 123.421 119.070 -0.258 0.000 2.519 279 H HA 0.555 5.086 4.556 -0.042 0.000 0.316 279 H C -0.041 175.141 175.328 -0.243 0.000 1.065 279 H CA -0.418 55.398 56.048 -0.386 0.000 1.264 279 H CB 1.384 30.688 29.762 -0.764 0.000 1.413 279 H HN 0.696 nan 8.280 nan 0.000 0.465 280 G N 4.529 112.966 108.800 -0.604 0.000 2.347 280 G HA2 0.150 4.084 3.960 -0.044 0.000 0.314 280 G HA3 0.150 4.084 3.960 -0.044 0.000 0.314 280 G C -1.080 173.521 174.900 -0.500 0.000 1.126 280 G CA -0.418 44.393 45.100 -0.481 0.000 0.929 280 G HN 0.739 nan 8.290 nan 0.000 0.441 281 H N 2.652 121.436 119.070 -0.476 0.000 2.467 281 H HA 0.244 4.769 4.556 -0.052 0.000 0.326 281 H C 0.737 175.815 175.328 -0.417 0.000 1.094 281 H CA -0.591 55.143 56.048 -0.523 0.000 1.253 281 H CB 1.386 30.916 29.762 -0.388 0.000 1.439 281 H HN 0.652 nan 8.280 nan 0.000 0.479 282 R N 3.122 123.269 120.500 -0.588 0.000 2.568 282 R HA 0.418 4.732 4.340 -0.044 0.000 0.288 282 R C 0.215 176.480 176.300 -0.059 0.000 1.077 282 R CA -0.459 55.453 56.100 -0.314 0.000 1.102 282 R CB 0.101 30.161 30.300 -0.400 0.000 1.278 282 R HN 0.337 nan 8.270 nan 0.000 0.560 283 A N 1.645 124.511 122.820 0.077 0.000 2.584 283 A HA 0.103 4.396 4.320 -0.044 0.000 0.239 283 A C 0.939 178.538 177.584 0.025 0.000 1.043 283 A CA 0.941 53.054 52.037 0.127 0.000 0.756 283 A CB -0.147 18.962 19.000 0.182 0.000 0.963 283 A HN 0.868 nan 8.150 nan 0.000 0.511 284 M N 0.587 120.155 119.600 -0.054 0.000 3.038 284 M HA -0.295 4.158 4.480 -0.044 0.000 0.218 284 M C 1.009 177.150 176.300 -0.266 0.000 0.566 284 M CA 1.967 57.206 55.300 -0.100 0.000 0.836 284 M CB -2.073 30.529 32.600 0.003 0.000 2.977 284 M HN 1.278 nan 8.290 nan 0.000 0.299 285 H N -0.011 118.867 119.070 -0.320 0.000 2.353 285 H HA 0.180 4.706 4.556 -0.051 0.000 0.298 285 H C 1.754 176.559 175.328 -0.873 0.000 1.103 285 H CA 2.362 57.991 56.048 -0.698 0.000 1.293 285 H CB -0.819 28.696 29.762 -0.412 0.000 1.372 285 H HN 0.529 nan 8.280 nan 0.000 0.501 286 A N 1.311 123.298 122.820 -1.388 0.000 2.076 286 A HA -0.008 4.285 4.320 -0.044 0.000 0.220 286 A C 2.621 179.930 177.584 -0.459 0.000 1.160 286 A CA 1.336 52.855 52.037 -0.864 0.000 0.653 286 A CB -1.263 17.312 19.000 -0.709 0.000 0.801 286 A HN 0.763 nan 8.150 nan 0.000 0.455 287 A N -0.799 121.773 122.820 -0.413 0.000 2.076 287 A HA 0.087 4.380 4.320 -0.044 0.000 0.220 287 A C 1.472 179.049 177.584 -0.011 0.000 1.160 287 A CA 1.588 53.540 52.037 -0.143 0.000 0.653 287 A CB -0.626 18.364 19.000 -0.017 0.000 0.801 287 A HN 1.260 nan 8.150 nan 0.000 0.455 288 F N -3.759 116.167 119.950 -0.040 0.000 2.974 288 F HA 0.223 4.713 4.527 -0.063 0.000 0.357 288 F C 1.255 177.050 175.800 -0.008 0.000 1.114 288 F CA 0.521 58.501 58.000 -0.034 0.000 1.099 288 F CB -0.458 38.495 39.000 -0.079 0.000 1.205 288 F HN 0.016 nan 8.300 nan 0.000 0.535 289 T N -2.888 111.548 114.554 -0.196 0.000 3.040 289 T HA 0.219 4.542 4.350 -0.044 0.000 0.250 289 T C 1.695 176.415 174.700 0.033 0.000 1.058 289 T CA 0.366 62.463 62.100 -0.005 0.000 0.988 289 T CB -0.007 68.865 68.868 0.008 0.000 0.993 289 T HN 0.370 nan 8.240 nan 0.000 0.519 290 R N 1.297 121.791 120.500 -0.011 0.000 2.112 290 R HA 0.167 4.480 4.340 -0.044 0.000 0.216 290 R C 0.545 176.875 176.300 0.051 0.000 1.080 290 R CA 0.219 56.328 56.100 0.014 0.000 0.996 290 R CB -0.049 30.233 30.300 -0.030 0.000 0.902 290 R HN 0.237 nan 8.270 nan 0.000 0.449 291 N N 1.778 120.527 118.700 0.081 0.000 2.405 291 N HA 0.026 4.739 4.740 -0.044 0.000 0.260 291 N C -1.950 173.626 175.510 0.109 0.000 1.152 291 N CA -1.863 51.264 53.050 0.127 0.000 0.948 291 N CB 1.594 40.195 38.487 0.189 0.000 1.111 291 N HN 0.078 nan 8.380 nan 0.000 0.485 292 P HA -0.044 nan 4.420 nan 0.000 0.242 292 P C 0.007 177.175 177.300 -0.220 0.000 1.197 292 P CA 0.950 63.966 63.100 -0.140 0.000 0.765 292 P CB 0.055 31.590 31.700 -0.275 0.000 0.936 293 Y N -1.909 118.478 120.300 0.146 0.000 2.445 293 Y HA 0.294 4.817 4.550 -0.045 0.000 0.247 293 Y C 0.691 176.757 175.900 0.277 0.000 1.129 293 Y CA -0.118 58.094 58.100 0.187 0.000 1.251 293 Y CB 0.317 38.872 38.460 0.157 0.000 1.176 293 Y HN 0.024 nan 8.280 nan 0.000 0.522 294 H N -0.915 118.311 119.070 0.259 0.000 3.086 294 H HA 0.559 5.088 4.556 -0.044 0.000 0.353 294 H C 0.042 175.480 175.328 0.183 0.000 1.134 294 H CA -0.195 55.999 56.048 0.244 0.000 1.248 294 H CB 1.267 31.155 29.762 0.209 0.000 1.878 294 H HN 0.249 nan 8.280 nan 0.000 0.527 295 G N 2.299 110.908 108.800 -0.319 0.000 2.342 295 G HA2 -0.060 3.874 3.960 -0.044 0.000 0.220 295 G HA3 -0.060 3.874 3.960 -0.044 0.000 0.220 295 G C -1.406 173.450 174.900 -0.074 0.000 1.243 295 G CA -0.390 44.530 45.100 -0.300 0.000 1.083 295 G HN 0.645 nan 8.290 nan 0.000 0.500 296 I N 1.217 121.827 120.570 0.067 0.000 2.406 296 I HA 0.495 4.639 4.170 -0.044 0.000 0.290 296 I C 0.824 177.093 176.117 0.253 0.000 0.999 296 I CA -0.605 60.805 61.300 0.183 0.000 1.124 296 I CB 1.852 39.920 38.000 0.114 0.000 1.289 296 I HN 0.610 nan 8.210 nan 0.000 0.441 297 S N 4.692 120.505 115.700 0.189 0.000 2.562 297 S HA 0.045 4.488 4.470 -0.044 0.000 0.281 297 S C 1.058 175.736 174.600 0.130 0.000 1.333 297 S CA -0.473 57.832 58.200 0.176 0.000 1.052 297 S CB 0.659 63.986 63.200 0.210 0.000 0.884 297 S HN 0.644 nan 8.310 nan 0.000 0.506 298 M N 5.252 124.865 119.600 0.022 0.000 2.346 298 M HA 0.004 4.458 4.480 -0.044 0.000 0.263 298 M C 1.158 177.205 176.300 -0.422 0.000 1.064 298 M CA 1.572 56.706 55.300 -0.277 0.000 1.083 298 M CB -0.861 31.389 32.600 -0.583 0.000 1.399 298 M HN 0.828 nan 8.290 nan 0.000 0.435 299 F N -0.779 119.024 119.950 -0.245 0.000 2.216 299 F HA -0.153 4.347 4.527 -0.044 0.000 0.300 299 F C 1.738 177.451 175.800 -0.146 0.000 1.085 299 F CA 1.459 59.401 58.000 -0.098 0.000 1.326 299 F CB -0.142 38.930 39.000 0.120 0.000 1.027 299 F HN -0.016 nan 8.300 nan 0.000 0.497 300 V N 0.308 120.246 119.914 0.040 0.000 2.488 300 V HA -0.256 3.837 4.120 -0.044 0.000 0.246 300 V C 2.339 178.319 176.094 -0.189 0.000 1.046 300 V CA 1.521 63.774 62.300 -0.079 0.000 1.053 300 V CB -0.534 31.269 31.823 -0.033 0.000 0.679 300 V HN 0.312 nan 8.190 nan 0.000 0.458 301 L N 0.262 121.408 121.223 -0.128 0.000 2.017 301 L HA -0.152 4.162 4.340 -0.044 0.000 0.208 301 L C 2.843 179.598 176.870 -0.193 0.000 1.073 301 L CA 1.637 56.383 54.840 -0.156 0.000 0.745 301 L CB -1.045 41.056 42.059 0.071 0.000 0.894 301 L HN 0.358 nan 8.230 nan 0.000 0.432 302 A N 0.555 123.235 122.820 -0.234 0.000 1.884 302 A HA -0.321 3.972 4.320 -0.044 0.000 0.219 302 A C 2.432 179.872 177.584 -0.240 0.000 1.197 302 A CA 2.506 54.395 52.037 -0.246 0.000 0.637 302 A CB -0.632 18.119 19.000 -0.415 0.000 0.827 302 A HN 0.388 nan 8.150 nan 0.000 0.450 303 K N -0.461 119.739 120.400 -0.332 0.000 2.026 303 K HA -0.080 4.214 4.320 -0.044 0.000 0.208 303 K C 2.013 178.472 176.600 -0.235 0.000 1.048 303 K CA 1.464 57.602 56.287 -0.248 0.000 0.929 303 K CB -0.340 31.984 32.500 -0.293 0.000 0.713 303 K HN 0.485 nan 8.250 nan 0.000 0.439 304 L N 0.101 121.136 121.223 -0.313 0.000 2.012 304 L HA -0.220 4.093 4.340 -0.044 0.000 0.210 304 L C 2.505 179.263 176.870 -0.187 0.000 1.073 304 L CA 1.405 56.047 54.840 -0.330 0.000 0.748 304 L CB -0.664 41.166 42.059 -0.381 0.000 0.891 304 L HN 0.231 nan 8.230 nan 0.000 0.431 305 Y N -0.241 120.062 120.300 0.005 0.000 2.224 305 Y HA -0.220 4.290 4.550 -0.067 0.000 0.289 305 Y C 2.787 178.643 175.900 -0.073 0.000 1.146 305 Y CA 1.154 59.245 58.100 -0.014 0.000 1.182 305 Y CB -0.665 37.756 38.460 -0.066 0.000 0.983 305 Y HN 0.117 nan 8.280 nan 0.000 0.524 306 R N 0.499 121.007 120.500 0.013 0.000 2.073 306 R HA -0.156 4.157 4.340 -0.044 0.000 0.234 306 R C 2.035 178.302 176.300 -0.054 0.000 1.134 306 R CA 1.558 57.624 56.100 -0.056 0.000 0.952 306 R CB -0.556 29.647 30.300 -0.162 0.000 0.850 306 R HN 0.340 nan 8.270 nan 0.000 0.433 307 L N 0.545 121.684 121.223 -0.140 0.000 2.042 307 L HA -0.206 4.108 4.340 -0.044 0.000 0.210 307 L C 2.524 179.305 176.870 -0.149 0.000 1.076 307 L CA 1.337 55.998 54.840 -0.297 0.000 0.749 307 L CB -0.402 41.122 42.059 -0.892 0.000 0.893 307 L HN 0.295 nan 8.230 nan 0.000 0.432 308 I N -0.464 120.077 120.570 -0.048 0.000 2.286 308 I HA -0.186 3.958 4.170 -0.044 0.000 0.248 308 I C 1.487 177.702 176.117 0.163 0.000 1.115 308 I CA 1.316 62.732 61.300 0.194 0.000 1.392 308 I CB -0.378 37.778 38.000 0.260 0.000 1.065 308 I HN 0.544 nan 8.210 nan 0.000 0.418 309 G N 0.736 109.596 108.800 0.101 0.000 2.147 309 G HA2 -0.128 3.805 3.960 -0.044 0.000 0.128 309 G HA3 -0.128 3.805 3.960 -0.044 0.000 0.128 309 G C 0.072 175.008 174.900 0.060 0.000 1.026 309 G CA -0.739 44.409 45.100 0.080 0.000 0.693 309 G HN 0.073 nan 8.290 nan 0.000 0.499 310 I N 2.166 122.763 120.570 0.045 0.000 2.578 310 I HA 0.110 4.253 4.170 -0.044 0.000 0.286 310 I C 1.161 177.269 176.117 -0.015 0.000 1.126 310 I CA -0.114 61.179 61.300 -0.011 0.000 1.380 310 I CB 0.279 38.242 38.000 -0.063 0.000 1.408 310 I HN 0.114 nan 8.210 nan 0.000 0.532 311 D N 5.160 125.561 120.400 0.002 0.000 2.117 311 D HA -0.125 4.488 4.640 -0.044 0.000 0.197 311 D C 0.446 176.770 176.300 0.040 0.000 0.987 311 D CA 1.467 55.495 54.000 0.047 0.000 0.829 311 D CB 0.430 41.277 40.800 0.078 0.000 0.961 311 D HN 0.624 nan 8.370 nan 0.000 0.460 312 Q N -0.190 119.580 119.800 -0.050 0.000 2.347 312 Q HA 0.600 4.914 4.340 -0.044 0.000 0.271 312 Q C -1.338 174.506 176.000 -0.259 0.000 1.064 312 Q CA -0.621 55.131 55.803 -0.084 0.000 0.800 312 Q CB 3.091 31.780 28.738 -0.082 0.000 1.304 312 Q HN -0.048 nan 8.270 nan 0.000 0.438 313 L N 1.212 122.316 121.223 -0.198 0.000 2.455 313 L HA 0.392 4.706 4.340 -0.044 0.000 0.264 313 L C -1.231 175.545 176.870 -0.156 0.000 0.968 313 L CA -0.273 54.433 54.840 -0.224 0.000 0.827 313 L CB 1.831 43.784 42.059 -0.177 0.000 1.317 313 L HN 0.685 nan 8.230 nan 0.000 0.407 314 H N 3.874 122.744 119.070 -0.332 0.000 2.764 314 H HA 0.291 4.825 4.556 -0.038 0.000 0.341 314 H C 0.501 175.691 175.328 -0.230 0.000 1.072 314 H CA 0.605 56.503 56.048 -0.250 0.000 1.444 314 H CB 1.673 31.236 29.762 -0.331 0.000 1.458 314 H HN 0.619 nan 8.280 nan 0.000 0.572 315 V N 0.030 119.917 119.914 -0.044 0.000 3.451 315 V HA 0.463 4.557 4.120 -0.044 0.000 0.288 315 V C 0.750 176.900 176.094 0.094 0.000 1.502 315 V CA 0.442 62.743 62.300 0.002 0.000 1.026 315 V CB 0.457 32.338 31.823 0.097 0.000 0.840 315 V HN 1.061 nan 8.190 nan 0.000 0.437 316 G N 1.220 110.048 108.800 0.045 0.000 2.462 316 G HA2 0.089 4.022 3.960 -0.044 0.000 0.685 316 G HA3 0.089 4.022 3.960 -0.044 0.000 0.685 316 G C 0.076 175.001 174.900 0.043 0.000 1.295 316 G CA 0.240 45.380 45.100 0.066 0.000 0.941 316 G HN 1.326 nan 8.290 nan 0.000 0.554 317 T N -2.381 112.193 114.554 0.033 0.000 3.248 317 T HA 0.641 4.964 4.350 -0.044 0.000 0.271 317 T C 1.497 176.198 174.700 0.002 0.000 1.005 317 T CA 1.484 63.589 62.100 0.007 0.000 0.902 317 T CB 0.289 69.152 68.868 -0.008 0.000 1.102 317 T HN 2.631 nan 8.240 nan 0.000 0.548 318 A N 0.171 122.998 122.820 0.011 0.000 2.771 318 A HA 0.068 4.362 4.320 -0.044 0.000 0.294 318 A C 1.885 179.465 177.584 -0.005 0.000 1.500 318 A CA 1.234 53.269 52.037 -0.004 0.000 0.829 318 A CB -2.078 16.914 19.000 -0.012 0.000 0.998 318 A HN 2.186 nan 8.150 nan 0.000 0.526 319 G N -3.372 105.430 108.800 0.003 0.000 2.232 319 G HA2 0.132 4.065 3.960 -0.044 0.000 0.226 319 G HA3 0.132 4.065 3.960 -0.044 0.000 0.226 319 G C 1.309 176.208 174.900 -0.001 0.000 0.996 319 G CA 1.125 46.227 45.100 0.003 0.000 0.626 319 G HN 2.201 nan 8.290 nan 0.000 0.509 320 A N 0.550 123.362 122.820 -0.014 0.000 2.169 320 A HA 0.645 4.939 4.320 -0.044 0.000 0.212 320 A C 1.621 179.182 177.584 -0.039 0.000 1.153 320 A CA 1.890 53.909 52.037 -0.030 0.000 0.756 320 A CB -0.217 18.750 19.000 -0.055 0.000 0.813 320 A HN 1.715 nan 8.150 nan 0.000 0.471 321 G N -0.671 108.114 108.800 -0.025 0.000 2.531 321 G HA2 0.412 4.345 3.960 -0.044 0.000 0.313 321 G HA3 0.412 4.345 3.960 -0.044 0.000 0.313 321 G C 0.641 175.539 174.900 -0.004 0.000 1.238 321 G CA 0.000 45.086 45.100 -0.024 0.000 0.994 321 G HN 0.340 nan 8.290 nan 0.000 0.493 322 K N -1.274 119.126 120.400 -0.001 0.000 2.439 322 K HA 0.137 4.430 4.320 -0.044 0.000 0.197 322 K C 0.345 176.957 176.600 0.019 0.000 1.041 322 K CA 0.496 56.789 56.287 0.010 0.000 0.970 322 K CB -0.181 32.324 32.500 0.008 0.000 0.773 322 K HN 0.228 nan 8.250 nan 0.000 0.479 323 L N 1.966 123.205 121.223 0.026 0.000 2.325 323 L HA 0.284 4.598 4.340 -0.044 0.000 0.278 323 L C 0.245 177.140 176.870 0.041 0.000 1.023 323 L CA -1.128 53.732 54.840 0.035 0.000 0.811 323 L CB 1.604 43.693 42.059 0.051 0.000 1.249 323 L HN 0.120 nan 8.230 nan 0.000 0.431 324 E N 1.905 122.129 120.200 0.039 0.000 2.452 324 E HA 0.261 4.585 4.350 -0.044 0.000 0.261 324 E C -0.228 176.414 176.600 0.070 0.000 0.987 324 E CA 0.461 56.888 56.400 0.045 0.000 0.926 324 E CB 0.997 30.719 29.700 0.037 0.000 0.934 324 E HN 0.798 nan 8.360 nan 0.000 0.452 325 G N 4.229 113.067 108.800 0.063 0.000 1.837 325 G HA2 0.035 3.969 3.960 -0.044 0.000 0.207 325 G HA3 0.035 3.969 3.960 -0.044 0.000 0.207 325 G C -0.868 174.055 174.900 0.039 0.000 1.659 325 G CA -0.750 44.398 45.100 0.080 0.000 0.956 325 G HN 0.467 nan 8.290 nan 0.000 0.655 326 E N 1.151 121.361 120.200 0.017 0.000 2.371 326 E HA 0.316 4.639 4.350 -0.044 0.000 0.257 326 E C 1.446 178.025 176.600 -0.036 0.000 1.134 326 E CA -0.754 55.640 56.400 -0.010 0.000 0.919 326 E CB 1.650 31.339 29.700 -0.019 0.000 1.025 326 E HN 0.482 nan 8.360 nan 0.000 0.438 327 R N 1.777 122.258 120.500 -0.031 0.000 2.070 327 R HA -0.230 4.083 4.340 -0.044 0.000 0.232 327 R C 2.025 178.287 176.300 -0.063 0.000 1.138 327 R CA 2.494 58.572 56.100 -0.037 0.000 0.936 327 R CB -0.733 29.553 30.300 -0.022 0.000 0.839 327 R HN 0.773 nan 8.270 nan 0.000 0.429 328 D N 0.662 121.027 120.400 -0.058 0.000 2.117 328 D HA -0.118 4.495 4.640 -0.044 0.000 0.197 328 D C 2.013 178.234 176.300 -0.130 0.000 0.987 328 D CA 1.650 55.612 54.000 -0.063 0.000 0.829 328 D CB -0.435 40.347 40.800 -0.031 0.000 0.961 328 D HN 0.412 nan 8.370 nan 0.000 0.460 329 I N 0.699 121.158 120.570 -0.185 0.000 2.252 329 I HA -0.162 3.982 4.170 -0.044 0.000 0.245 329 I C 2.861 178.511 176.117 -0.778 0.000 1.102 329 I CA 1.669 62.739 61.300 -0.383 0.000 1.385 329 I CB -0.439 37.399 38.000 -0.269 0.000 1.064 329 I HN 0.193 nan 8.210 nan 0.000 0.414 330 T N 1.342 115.627 114.554 -0.448 0.000 2.788 330 T HA -0.175 4.148 4.350 -0.044 0.000 0.268 330 T C 1.863 176.411 174.700 -0.254 0.000 1.044 330 T CA 1.161 63.066 62.100 -0.326 0.000 1.139 330 T CB -0.338 68.495 68.868 -0.058 0.000 0.867 330 T HN 0.173 nan 8.240 nan 0.000 0.454 331 L N 1.666 122.782 121.223 -0.178 0.000 2.131 331 L HA 0.129 4.442 4.340 -0.044 0.000 0.210 331 L C 2.485 179.319 176.870 -0.060 0.000 1.092 331 L CA 1.735 56.528 54.840 -0.079 0.000 0.759 331 L CB -1.199 40.835 42.059 -0.042 0.000 0.903 331 L HN 0.276 nan 8.230 nan 0.000 0.435 332 G N -0.910 107.795 108.800 -0.157 0.000 2.440 332 G HA2 -0.287 3.646 3.960 -0.044 0.000 0.218 332 G HA3 -0.287 3.646 3.960 -0.044 0.000 0.218 332 G C 1.316 176.254 174.900 0.063 0.000 1.154 332 G CA 0.999 46.097 45.100 -0.003 0.000 0.767 332 G HN 0.412 nan 8.290 nan 0.000 0.552 333 F N 0.776 120.737 119.950 0.019 0.000 2.146 333 F HA 0.019 4.524 4.527 -0.036 0.000 0.298 333 F C 2.826 178.540 175.800 -0.144 0.000 1.096 333 F CA -0.105 57.806 58.000 -0.149 0.000 1.275 333 F CB -1.201 37.730 39.000 -0.116 0.000 1.008 333 F HN -0.024 nan 8.300 nan 0.000 0.480 334 V N 0.497 120.467 119.914 0.093 0.000 2.287 334 V HA -0.292 3.802 4.120 -0.044 0.000 0.248 334 V C 2.146 178.246 176.094 0.010 0.000 1.053 334 V CA 2.210 64.531 62.300 0.036 0.000 1.027 334 V CB -0.613 31.229 31.823 0.032 0.000 0.646 334 V HN 0.206 nan 8.190 nan 0.000 0.447 335 D N -0.192 120.245 120.400 0.063 0.000 2.123 335 D HA -0.164 4.449 4.640 -0.044 0.000 0.196 335 D C 2.095 178.453 176.300 0.098 0.000 0.992 335 D CA 1.154 55.231 54.000 0.129 0.000 0.833 335 D CB -0.339 40.625 40.800 0.273 0.000 0.954 335 D HN 0.344 nan 8.370 nan 0.000 0.455 336 L N 0.332 121.535 121.223 -0.034 0.000 2.127 336 L HA -0.141 4.173 4.340 -0.044 0.000 0.211 336 L C 2.142 178.784 176.870 -0.380 0.000 1.089 336 L CA 0.883 55.541 54.840 -0.303 0.000 0.757 336 L CB -0.017 41.620 42.059 -0.703 0.000 0.899 336 L HN 0.059 nan 8.230 nan 0.000 0.434 337 L N -1.278 119.777 121.223 -0.280 0.000 2.307 337 L HA -0.062 4.251 4.340 -0.044 0.000 0.211 337 L C 2.532 179.220 176.870 -0.303 0.000 1.099 337 L CA 0.547 55.205 54.840 -0.304 0.000 0.816 337 L CB -0.197 41.756 42.059 -0.177 0.000 0.952 337 L HN 0.191 nan 8.230 nan 0.000 0.455 338 R N -0.423 119.950 120.500 -0.211 0.000 2.195 338 R HA 0.116 4.430 4.340 -0.044 0.000 0.197 338 R C 0.258 176.466 176.300 -0.153 0.000 0.990 338 R CA -0.005 55.989 56.100 -0.177 0.000 1.048 338 R CB 0.332 30.562 30.300 -0.117 0.000 0.997 338 R HN 0.321 nan 8.270 nan 0.000 0.502 339 E N 0.733 120.870 120.200 -0.105 0.000 2.354 339 E HA -0.007 4.316 4.350 -0.044 0.000 0.269 339 E C 0.427 177.030 176.600 0.005 0.000 1.036 339 E CA -0.112 56.290 56.400 0.003 0.000 0.876 339 E CB 1.505 31.291 29.700 0.144 0.000 1.009 339 E HN -0.042 nan 8.360 nan 0.000 0.416 340 S N 2.360 118.105 115.700 0.075 0.000 2.436 340 S HA -0.137 4.306 4.470 -0.044 0.000 0.228 340 S C 0.326 175.077 174.600 0.250 0.000 1.014 340 S CA 0.754 59.030 58.200 0.127 0.000 0.950 340 S CB 0.065 63.310 63.200 0.075 0.000 0.784 340 S HN 0.594 nan 8.310 nan 0.000 0.504 341 H N -0.092 119.068 119.070 0.150 0.000 2.974 341 H HA 0.295 4.825 4.556 -0.043 0.000 0.285 341 H C -1.472 173.971 175.328 0.190 0.000 1.227 341 H CA -0.941 55.193 56.048 0.143 0.000 1.569 341 H CB 0.227 30.003 29.762 0.025 0.000 1.648 341 H HN 0.374 nan 8.280 nan 0.000 0.521 342 Y N 4.740 125.261 120.300 0.367 0.000 2.402 342 Y HA 0.253 4.778 4.550 -0.041 0.000 0.333 342 Y C -0.856 175.237 175.900 0.321 0.000 1.076 342 Y CA -0.019 58.272 58.100 0.318 0.000 1.299 342 Y CB 0.416 39.090 38.460 0.357 0.000 1.197 342 Y HN 0.458 nan 8.280 nan 0.000 0.517 343 K N 8.926 129.019 120.400 -0.513 0.000 2.463 343 K HA 0.354 4.647 4.320 -0.044 0.000 0.255 343 K C -2.681 173.517 176.600 -0.671 0.000 0.942 343 K CA -1.987 54.051 56.287 -0.415 0.000 0.814 343 K CB 1.631 34.041 32.500 -0.150 0.000 1.122 343 K HN 0.482 nan 8.250 nan 0.000 0.425 344 P HA 0.060 nan 4.420 nan 0.000 0.272 344 P C -0.730 176.514 177.300 -0.093 0.000 1.240 344 P CA -0.321 62.673 63.100 -0.176 0.000 0.791 344 P CB 0.590 32.357 31.700 0.111 0.000 0.978 345 D N 0.159 120.544 120.400 -0.027 0.000 2.399 345 D HA 0.118 4.732 4.640 -0.044 0.000 0.241 345 D C 1.727 178.008 176.300 -0.033 0.000 1.133 345 D CA 0.189 54.173 54.000 -0.027 0.000 0.890 345 D CB 0.222 41.021 40.800 -0.003 0.000 1.201 345 D HN 0.524 nan 8.370 nan 0.000 0.432 346 E N 1.801 121.977 120.200 -0.040 0.000 2.219 346 E HA -0.241 4.082 4.350 -0.044 0.000 0.198 346 E C 1.179 177.741 176.600 -0.062 0.000 0.998 346 E CA 1.748 58.120 56.400 -0.047 0.000 0.818 346 E CB -1.085 28.591 29.700 -0.040 0.000 0.741 346 E HN 0.755 nan 8.360 nan 0.000 0.477 347 N N -0.792 117.875 118.700 -0.056 0.000 2.276 347 N HA -0.003 4.711 4.740 -0.044 0.000 0.212 347 N C -0.051 175.399 175.510 -0.100 0.000 1.127 347 N CA 0.023 53.028 53.050 -0.076 0.000 0.834 347 N CB 0.436 38.895 38.487 -0.046 0.000 1.014 347 N HN 0.123 nan 8.380 nan 0.000 0.491 348 D N 1.751 122.100 120.400 -0.085 0.000 2.347 348 D HA 0.019 4.632 4.640 -0.044 0.000 0.235 348 D C 1.280 177.435 176.300 -0.243 0.000 1.149 348 D CA -0.517 53.432 54.000 -0.086 0.000 0.850 348 D CB 1.907 42.736 40.800 0.047 0.000 1.061 348 D HN 0.156 nan 8.370 nan 0.000 0.487 349 V N 1.957 121.565 119.914 -0.510 0.000 3.608 349 V HA 0.134 4.228 4.120 -0.044 0.000 0.269 349 V C 1.226 176.915 176.094 -0.674 0.000 1.245 349 V CA 0.398 62.299 62.300 -0.665 0.000 1.138 349 V CB -0.928 30.363 31.823 -0.886 0.000 0.841 349 V HN 0.284 nan 8.190 nan 0.000 0.451 350 F N 0.659 120.368 119.950 -0.402 0.000 2.446 350 F HA 0.387 4.888 4.527 -0.043 0.000 0.292 350 F C 1.244 176.670 175.800 -0.623 0.000 1.096 350 F CA -0.015 57.628 58.000 -0.595 0.000 1.438 350 F CB -0.273 38.168 39.000 -0.932 0.000 1.107 350 F HN 0.310 nan 8.300 nan 0.000 0.546 351 H N -0.684 118.368 119.070 -0.030 0.000 2.679 351 H HA 0.589 5.119 4.556 -0.045 0.000 0.367 351 H C -0.964 174.410 175.328 0.077 0.000 1.162 351 H CA -1.098 54.901 56.048 -0.082 0.000 1.181 351 H CB 1.892 31.481 29.762 -0.289 0.000 1.693 351 H HN -0.244 nan 8.280 nan 0.000 0.538 352 L N 0.776 122.179 121.223 0.300 0.000 2.304 352 L HA 0.273 4.587 4.340 -0.044 0.000 0.268 352 L C 0.390 177.487 176.870 0.378 0.000 1.010 352 L CA -0.683 54.300 54.840 0.239 0.000 0.813 352 L CB 1.406 43.548 42.059 0.138 0.000 1.315 352 L HN 0.687 nan 8.230 nan 0.000 0.445 353 E N 0.886 121.228 120.200 0.236 0.000 2.360 353 E HA 0.261 4.584 4.350 -0.044 0.000 0.269 353 E C -1.117 175.673 176.600 0.318 0.000 1.022 353 E CA -0.173 56.389 56.400 0.269 0.000 0.887 353 E CB 0.717 30.517 29.700 0.166 0.000 0.990 353 E HN 0.463 nan 8.360 nan 0.000 0.426 354 Q N 3.290 123.262 119.800 0.286 0.000 2.275 354 Q HA 0.256 4.570 4.340 -0.044 0.000 0.258 354 Q C -1.780 174.075 176.000 -0.241 0.000 0.960 354 Q CA -0.573 55.260 55.803 0.050 0.000 0.801 354 Q CB 1.257 29.956 28.738 -0.066 0.000 1.302 354 Q HN 0.376 nan 8.270 nan 0.000 0.433 355 K N 3.237 123.391 120.400 -0.410 0.000 2.174 355 K HA 0.330 4.624 4.320 -0.044 0.000 0.275 355 K C -0.330 176.021 176.600 -0.416 0.000 1.015 355 K CA -0.177 55.780 56.287 -0.549 0.000 0.933 355 K CB 0.742 32.736 32.500 -0.844 0.000 1.025 355 K HN 0.599 nan 8.250 nan 0.000 0.463 356 F N 1.076 120.940 119.950 -0.143 0.000 2.704 356 F HA 0.108 4.607 4.527 -0.047 0.000 0.304 356 F C 0.136 176.050 175.800 0.191 0.000 1.094 356 F CA -0.264 57.771 58.000 0.059 0.000 1.275 356 F CB -0.096 38.908 39.000 0.007 0.000 1.073 356 F HN 0.650 nan 8.300 nan 0.000 0.586 357 Y N -0.579 119.798 120.300 0.128 0.000 2.850 357 Y HA -0.502 4.020 4.550 -0.045 0.000 0.469 357 Y C 2.222 178.175 175.900 0.089 0.000 1.165 357 Y CA 1.192 59.341 58.100 0.082 0.000 2.638 357 Y CB -1.799 36.686 38.460 0.041 0.000 1.196 357 Y HN 0.005 nan 8.280 nan 0.000 0.625 358 S N 0.785 116.649 115.700 0.274 0.000 2.603 358 S HA 0.172 4.615 4.470 -0.044 0.000 0.220 358 S C 0.343 175.018 174.600 0.125 0.000 0.967 358 S CA 0.251 58.541 58.200 0.150 0.000 0.920 358 S CB -0.320 62.944 63.200 0.107 0.000 0.773 358 S HN 0.305 nan 8.310 nan 0.000 0.529 359 I N 3.387 124.063 120.570 0.176 0.000 2.578 359 I HA 0.134 4.278 4.170 -0.044 0.000 0.286 359 I C 0.709 176.860 176.117 0.056 0.000 1.126 359 I CA 0.038 61.422 61.300 0.140 0.000 1.380 359 I CB -0.369 37.772 38.000 0.235 0.000 1.408 359 I HN 0.236 nan 8.210 nan 0.000 0.532 360 K N 4.272 124.683 120.400 0.017 0.000 2.380 360 K HA 0.284 4.578 4.320 -0.044 0.000 0.267 360 K C 0.403 176.950 176.600 -0.089 0.000 0.990 360 K CA -0.350 55.921 56.287 -0.027 0.000 0.946 360 K CB 0.565 33.055 32.500 -0.016 0.000 0.937 360 K HN 0.738 nan 8.250 nan 0.000 0.491 361 A N 1.288 124.036 122.820 -0.121 0.000 2.407 361 A HA 0.446 4.740 4.320 -0.044 0.000 0.248 361 A C -0.188 177.301 177.584 -0.159 0.000 1.082 361 A CA -0.240 51.686 52.037 -0.185 0.000 0.785 361 A CB 0.417 19.301 19.000 -0.193 0.000 1.020 361 A HN 0.725 nan 8.150 nan 0.000 0.489 362 A N 1.057 123.776 122.820 -0.168 0.000 2.295 362 A HA 0.656 4.949 4.320 -0.044 0.000 0.318 362 A C -0.722 176.826 177.584 -0.059 0.000 1.134 362 A CA -0.419 51.564 52.037 -0.091 0.000 0.827 362 A CB 0.303 19.247 19.000 -0.093 0.000 1.136 362 A HN 0.751 nan 8.150 nan 0.000 0.493 363 F N 2.753 122.662 119.950 -0.069 0.000 2.404 363 F HA 0.398 4.898 4.527 -0.046 0.000 0.359 363 F C -2.100 173.651 175.800 -0.081 0.000 1.134 363 F CA -2.547 55.419 58.000 -0.056 0.000 1.160 363 F CB 0.974 39.954 39.000 -0.032 0.000 1.186 363 F HN 0.250 nan 8.300 nan 0.000 0.526 364 P HA 0.142 nan 4.420 nan 0.000 0.271 364 P C -0.782 176.545 177.300 0.045 0.000 1.216 364 P CA 0.005 63.156 63.100 0.085 0.000 0.776 364 P CB 0.687 32.431 31.700 0.074 0.000 0.881 365 T N 1.974 116.476 114.554 -0.086 0.000 2.812 365 T HA 0.368 4.692 4.350 -0.044 0.000 0.282 365 T C -0.333 174.251 174.700 -0.193 0.000 0.990 365 T CA -0.395 61.586 62.100 -0.199 0.000 0.960 365 T CB 0.566 69.160 68.868 -0.456 0.000 0.948 365 T HN 0.081 nan 8.240 nan 0.000 0.438 366 S N 2.590 118.225 115.700 -0.108 0.000 2.422 366 S HA 0.692 5.135 4.470 -0.044 0.000 0.308 366 S C -0.272 174.300 174.600 -0.046 0.000 1.097 366 S CA -0.609 57.556 58.200 -0.058 0.000 1.099 366 S CB 0.989 64.176 63.200 -0.021 0.000 0.976 366 S HN 0.700 nan 8.310 nan 0.000 0.471 367 S N 2.561 118.255 115.700 -0.010 0.000 2.541 367 S HA 0.813 5.257 4.470 -0.044 0.000 0.271 367 S C -0.618 174.030 174.600 0.079 0.000 1.133 367 S CA 0.051 58.285 58.200 0.056 0.000 0.876 367 S CB 1.386 64.668 63.200 0.137 0.000 1.105 367 S HN 1.430 nan 8.310 nan 0.000 0.470 368 G N 1.570 110.404 108.800 0.057 0.000 2.781 368 G HA2 0.454 4.387 3.960 -0.044 0.000 0.468 368 G HA3 0.454 4.387 3.960 -0.044 0.000 0.468 368 G C 0.779 175.676 174.900 -0.006 0.000 1.186 368 G CA 0.222 45.349 45.100 0.044 0.000 1.220 368 G HN 2.130 nan 8.290 nan 0.000 0.564 369 G N -0.602 108.182 108.800 -0.027 0.000 2.283 369 G HA2 0.000 3.934 3.960 -0.044 0.000 0.280 369 G HA3 0.000 3.934 3.960 -0.044 0.000 0.280 369 G C 0.335 175.159 174.900 -0.127 0.000 1.029 369 G CA 0.953 46.010 45.100 -0.073 0.000 0.840 369 G HN 1.421 nan 8.290 nan 0.000 0.505 370 L N -0.019 121.122 121.223 -0.136 0.000 2.375 370 L HA 0.933 5.246 4.340 -0.044 0.000 0.268 370 L C 0.516 177.246 176.870 -0.234 0.000 1.058 370 L CA -0.614 54.100 54.840 -0.210 0.000 0.803 370 L CB 1.610 43.587 42.059 -0.136 0.000 1.212 370 L HN 0.646 nan 8.230 nan 0.000 0.451 371 H N -1.228 117.710 119.070 -0.220 0.000 2.905 371 H HA 0.460 4.989 4.556 -0.044 0.000 0.280 371 H C -2.695 172.558 175.328 -0.125 0.000 1.445 371 H CA -1.604 54.293 56.048 -0.252 0.000 1.165 371 H CB 0.126 29.597 29.762 -0.485 0.000 1.857 371 H HN 0.202 nan 8.280 nan 0.000 0.567 372 P HA 0.049 nan 4.420 nan 0.000 0.218 372 P C 1.125 178.525 177.300 0.167 0.000 1.149 372 P CA 2.196 65.382 63.100 0.143 0.000 0.817 372 P CB -0.065 31.723 31.700 0.147 0.000 0.785 373 G N -0.334 108.800 108.800 0.558 0.000 3.440 373 G HA2 0.011 3.945 3.960 -0.044 0.000 0.263 373 G HA3 0.011 3.945 3.960 -0.044 0.000 0.263 373 G C 0.452 175.405 174.900 0.089 0.000 1.236 373 G CA -0.023 45.181 45.100 0.174 0.000 0.927 373 G HN 0.335 nan 8.290 nan 0.000 0.530 374 N N -0.480 118.016 118.700 -0.339 0.000 2.093 374 N HA -0.037 4.676 4.740 -0.044 0.000 0.226 374 N C 1.016 176.384 175.510 -0.236 0.000 1.388 374 N CA -0.001 52.860 53.050 -0.314 0.000 0.752 374 N CB -0.941 37.213 38.487 -0.555 0.000 1.240 374 N HN 0.384 nan 8.380 nan 0.000 0.529 375 I N -3.862 116.603 120.570 -0.174 0.000 3.854 375 I HA 0.224 4.368 4.170 -0.044 0.000 0.312 375 I C 1.998 178.077 176.117 -0.064 0.000 1.273 375 I CA -0.050 61.178 61.300 -0.119 0.000 1.298 375 I CB 0.152 38.081 38.000 -0.119 0.000 1.071 375 I HN -0.037 nan 8.210 nan 0.000 0.428 376 Q N 2.731 122.510 119.800 -0.035 0.000 2.030 376 Q HA -0.124 4.189 4.340 -0.044 0.000 0.204 376 Q C -0.417 175.575 176.000 -0.013 0.000 0.986 376 Q CA 2.436 58.230 55.803 -0.015 0.000 0.843 376 Q CB -1.332 27.418 28.738 0.020 0.000 0.904 376 Q HN 0.358 nan 8.270 nan 0.000 0.420 377 P HA -0.111 nan 4.420 nan 0.000 0.216 377 P C 1.680 178.971 177.300 -0.016 0.000 1.150 377 P CA 1.178 64.273 63.100 -0.009 0.000 0.837 377 P CB -0.128 31.568 31.700 -0.006 0.000 0.786 378 V N -0.149 119.750 119.914 -0.026 0.000 2.237 378 V HA -0.232 3.862 4.120 -0.044 0.000 0.245 378 V C 2.388 178.474 176.094 -0.013 0.000 1.046 378 V CA 1.732 64.019 62.300 -0.022 0.000 1.007 378 V CB -1.135 30.668 31.823 -0.033 0.000 0.638 378 V HN 0.045 nan 8.190 nan 0.000 0.445 379 I N 0.460 121.021 120.570 -0.016 0.000 2.361 379 I HA -0.195 3.949 4.170 -0.044 0.000 0.251 379 I C 2.945 179.058 176.117 -0.006 0.000 1.133 379 I CA 1.595 62.891 61.300 -0.008 0.000 1.413 379 I CB -0.797 37.194 38.000 -0.016 0.000 1.073 379 I HN 0.499 nan 8.210 nan 0.000 0.424 380 E N 1.255 121.449 120.200 -0.010 0.000 2.110 380 E HA -0.153 4.171 4.350 -0.044 0.000 0.193 380 E C 2.235 178.832 176.600 -0.006 0.000 0.988 380 E CA 1.617 58.012 56.400 -0.008 0.000 0.804 380 E CB -0.577 29.118 29.700 -0.008 0.000 0.745 380 E HN 0.645 nan 8.360 nan 0.000 0.458 381 A N -0.463 122.353 122.820 -0.006 0.000 1.924 381 A HA 0.358 4.652 4.320 -0.044 0.000 0.211 381 A C 2.339 179.922 177.584 -0.002 0.000 1.198 381 A CA 1.014 53.048 52.037 -0.006 0.000 0.657 381 A CB 0.119 19.112 19.000 -0.011 0.000 0.852 381 A HN 0.387 nan 8.150 nan 0.000 0.454 382 L N -1.466 119.758 121.223 0.002 0.000 2.354 382 L HA 0.370 4.684 4.340 -0.044 0.000 0.212 382 L C 1.325 178.206 176.870 0.019 0.000 1.091 382 L CA 0.514 55.360 54.840 0.011 0.000 0.828 382 L CB -0.469 41.601 42.059 0.018 0.000 0.973 382 L HN 0.608 nan 8.230 nan 0.000 0.461 383 G N 0.285 109.095 108.800 0.017 0.000 2.483 383 G HA2 -0.240 3.694 3.960 -0.044 0.000 0.521 383 G HA3 -0.240 3.694 3.960 -0.044 0.000 0.521 383 G C 0.406 175.327 174.900 0.035 0.000 1.278 383 G CA -0.065 45.047 45.100 0.020 0.000 0.965 383 G HN 0.104 nan 8.290 nan 0.000 0.504 384 T N -3.104 111.475 114.554 0.041 0.000 3.051 384 T HA 0.215 4.539 4.350 -0.044 0.000 0.255 384 T C 0.757 175.533 174.700 0.127 0.000 1.085 384 T CA 1.446 63.584 62.100 0.063 0.000 1.109 384 T CB 0.212 69.107 68.868 0.045 0.000 0.921 384 T HN 0.372 nan 8.240 nan 0.000 0.488 385 D N 2.811 123.278 120.400 0.112 0.000 2.671 385 D HA 0.353 4.967 4.640 -0.044 0.000 0.228 385 D C 0.049 176.567 176.300 0.363 0.000 1.102 385 D CA -0.059 54.039 54.000 0.164 0.000 1.044 385 D CB -0.459 40.293 40.800 -0.079 0.000 1.113 385 D HN 0.738 nan 8.370 nan 0.000 0.480 386 I N -3.146 117.720 120.570 0.493 0.000 3.006 386 I HA 0.496 4.639 4.170 -0.044 0.000 0.306 386 I C -0.933 175.223 176.117 0.065 0.000 1.250 386 I CA -1.237 60.267 61.300 0.340 0.000 0.996 386 I CB 2.125 40.210 38.000 0.142 0.000 1.261 386 I HN -0.371 nan 8.210 nan 0.000 0.442 387 V N 4.900 124.744 119.914 -0.117 0.000 2.333 387 V HA 0.390 4.483 4.120 -0.044 0.000 0.274 387 V C 0.203 176.293 176.094 -0.007 0.000 1.028 387 V CA -0.371 61.815 62.300 -0.190 0.000 0.851 387 V CB 1.051 32.689 31.823 -0.309 0.000 1.000 387 V HN 0.473 nan 8.190 nan 0.000 0.456 388 L N 4.834 126.105 121.223 0.079 0.000 2.350 388 L HA 0.545 4.859 4.340 -0.044 0.000 0.275 388 L C 0.121 177.104 176.870 0.188 0.000 1.099 388 L CA -0.025 54.880 54.840 0.109 0.000 0.808 388 L CB 1.007 43.130 42.059 0.107 0.000 1.149 388 L HN 0.518 nan 8.230 nan 0.000 0.442 389 Q N 4.040 123.923 119.800 0.138 0.000 2.275 389 Q HA 0.430 4.744 4.340 -0.044 0.000 0.266 389 Q C -1.907 174.154 176.000 0.102 0.000 1.002 389 Q CA -0.692 55.196 55.803 0.143 0.000 0.761 389 Q CB 1.972 30.827 28.738 0.194 0.000 1.255 389 Q HN 0.416 nan 8.270 nan 0.000 0.446 390 L N 3.605 124.892 121.223 0.108 0.000 2.342 390 L HA 0.574 4.888 4.340 -0.044 0.000 0.276 390 L C 0.899 177.798 176.870 0.048 0.000 0.997 390 L CA -0.162 54.724 54.840 0.078 0.000 0.838 390 L CB 1.794 43.920 42.059 0.111 0.000 1.224 390 L HN 0.756 nan 8.230 nan 0.000 0.416 391 G N 1.798 110.613 108.800 0.026 0.000 2.535 391 G HA2 0.139 4.072 3.960 -0.044 0.000 0.210 391 G HA3 0.139 4.072 3.960 -0.044 0.000 0.210 391 G C 1.240 176.149 174.900 0.016 0.000 1.593 391 G CA 0.465 45.580 45.100 0.024 0.000 0.948 391 G HN 0.724 nan 8.290 nan 0.000 0.476 392 G N 0.471 109.272 108.800 0.002 0.000 2.532 392 G HA2 0.027 3.961 3.960 -0.044 0.000 0.222 392 G HA3 0.027 3.961 3.960 -0.044 0.000 0.222 392 G C 1.583 176.448 174.900 -0.058 0.000 1.102 392 G CA 1.426 46.533 45.100 0.011 0.000 0.742 392 G HN 0.782 nan 8.290 nan 0.000 0.577 393 G N -0.979 107.712 108.800 -0.182 0.000 2.744 393 G HA2 0.137 4.070 3.960 -0.044 0.000 0.211 393 G HA3 0.137 4.070 3.960 -0.044 0.000 0.211 393 G C 1.469 176.369 174.900 0.001 0.000 1.143 393 G CA 1.433 46.315 45.100 -0.363 0.000 0.788 393 G HN 0.398 nan 8.290 nan 0.000 0.534 394 T N 0.187 114.808 114.554 0.112 0.000 3.114 394 T HA 0.121 4.444 4.350 -0.044 0.000 0.240 394 T C 2.138 176.968 174.700 0.218 0.000 0.983 394 T CA 0.028 62.243 62.100 0.192 0.000 1.151 394 T CB 0.046 69.002 68.868 0.147 0.000 0.974 394 T HN 0.029 nan 8.240 nan 0.000 0.442 395 L N 1.591 122.910 121.223 0.160 0.000 2.044 395 L HA 0.245 4.559 4.340 -0.044 0.000 0.205 395 L C 2.768 179.769 176.870 0.219 0.000 1.075 395 L CA 1.603 56.526 54.840 0.139 0.000 0.747 395 L CB -1.362 40.740 42.059 0.072 0.000 0.903 395 L HN 0.371 nan 8.230 nan 0.000 0.435 396 G N -1.759 107.228 108.800 0.312 0.000 2.537 396 G HA2 -0.260 3.673 3.960 -0.044 0.000 0.220 396 G HA3 -0.260 3.673 3.960 -0.044 0.000 0.220 396 G C 0.824 175.902 174.900 0.297 0.000 1.111 396 G CA 0.153 45.486 45.100 0.389 0.000 0.748 396 G HN 0.404 nan 8.290 nan 0.000 0.564 397 H N 1.450 120.674 119.070 0.257 0.000 3.134 397 H HA -0.021 4.508 4.556 -0.044 0.000 0.326 397 H C -1.234 174.027 175.328 -0.111 0.000 1.017 397 H CA -0.658 55.391 56.048 0.001 0.000 1.359 397 H CB 1.341 31.149 29.762 0.077 0.000 1.300 397 H HN 0.017 nan 8.280 nan 0.000 0.596 398 P HA -0.062 nan 4.420 nan 0.000 0.223 398 P C 0.422 177.783 177.300 0.102 0.000 1.151 398 P CA 1.075 64.117 63.100 -0.097 0.000 0.787 398 P CB 0.438 31.983 31.700 -0.259 0.000 0.788 399 D N -1.391 119.235 120.400 0.376 0.000 2.349 399 D HA 0.288 4.902 4.640 -0.044 0.000 0.214 399 D C 1.125 177.438 176.300 0.021 0.000 1.063 399 D CA 0.670 54.747 54.000 0.128 0.000 0.847 399 D CB 0.353 41.190 40.800 0.062 0.000 0.933 399 D HN 0.096 nan 8.370 nan 0.000 0.513 400 G N 0.936 109.772 108.800 0.059 0.000 2.570 400 G HA2 -0.150 3.783 3.960 -0.044 0.000 0.686 400 G HA3 -0.150 3.783 3.960 -0.044 0.000 0.686 400 G C -2.256 172.624 174.900 -0.033 0.000 1.257 400 G CA -0.851 44.254 45.100 0.009 0.000 0.846 400 G HN -0.212 nan 8.290 nan 0.000 0.627 401 P HA -0.161 nan 4.420 nan 0.000 0.217 401 P C 2.394 179.657 177.300 -0.061 0.000 1.162 401 P CA 3.319 66.411 63.100 -0.014 0.000 0.901 401 P CB -0.059 31.623 31.700 -0.029 0.000 0.793 402 A N -0.279 122.493 122.820 -0.081 0.000 1.917 402 A HA -0.237 4.056 4.320 -0.044 0.000 0.219 402 A C 2.360 179.866 177.584 -0.131 0.000 1.182 402 A CA 2.671 54.651 52.037 -0.095 0.000 0.633 402 A CB -1.685 17.266 19.000 -0.082 0.000 0.819 402 A HN 0.236 nan 8.150 nan 0.000 0.448 403 A N -0.642 122.046 122.820 -0.219 0.000 1.902 403 A HA 0.148 4.442 4.320 -0.044 0.000 0.217 403 A C 2.473 179.828 177.584 -0.382 0.000 1.181 403 A CA 1.965 53.776 52.037 -0.378 0.000 0.623 403 A CB -1.519 17.077 19.000 -0.674 0.000 0.818 403 A HN 0.819 nan 8.150 nan 0.000 0.443 404 G N -0.138 108.483 108.800 -0.298 0.000 2.553 404 G HA2 -0.140 3.794 3.960 -0.044 0.000 0.218 404 G HA3 -0.140 3.794 3.960 -0.044 0.000 0.218 404 G C 1.839 176.768 174.900 0.048 0.000 1.195 404 G CA 2.110 47.221 45.100 0.019 0.000 0.779 404 G HN 0.930 nan 8.290 nan 0.000 0.577 405 A N 0.703 123.556 122.820 0.055 0.000 1.903 405 A HA -0.180 4.113 4.320 -0.044 0.000 0.219 405 A C 2.472 180.076 177.584 0.033 0.000 1.191 405 A CA 2.163 54.280 52.037 0.132 0.000 0.638 405 A CB -0.533 18.509 19.000 0.070 0.000 0.823 405 A HN 0.429 nan 8.150 nan 0.000 0.451 406 R N -0.846 119.644 120.500 -0.016 0.000 2.073 406 R HA -0.075 4.238 4.340 -0.044 0.000 0.234 406 R C 2.582 178.873 176.300 -0.016 0.000 1.134 406 R CA 1.229 57.317 56.100 -0.020 0.000 0.952 406 R CB -0.581 29.703 30.300 -0.027 0.000 0.850 406 R HN 0.536 nan 8.270 nan 0.000 0.433 407 A N 0.864 123.684 122.820 0.001 0.000 1.892 407 A HA -0.168 4.126 4.320 -0.044 0.000 0.218 407 A C 2.410 179.985 177.584 -0.016 0.000 1.188 407 A CA 1.837 53.910 52.037 0.061 0.000 0.631 407 A CB -0.745 18.378 19.000 0.205 0.000 0.822 407 A HN 0.132 nan 8.150 nan 0.000 0.447 408 V N 0.068 119.916 119.914 -0.110 0.000 2.261 408 V HA -0.233 3.861 4.120 -0.044 0.000 0.246 408 V C 2.676 178.547 176.094 -0.372 0.000 1.047 408 V CA 2.024 64.124 62.300 -0.333 0.000 1.015 408 V CB -0.841 30.527 31.823 -0.758 0.000 0.642 408 V HN 0.448 nan 8.190 nan 0.000 0.446 409 R N 0.024 120.336 120.500 -0.314 0.000 2.159 409 R HA -0.175 4.139 4.340 -0.044 0.000 0.237 409 R C 2.237 178.457 176.300 -0.134 0.000 1.131 409 R CA 1.409 57.395 56.100 -0.190 0.000 0.982 409 R CB -0.583 29.676 30.300 -0.069 0.000 0.868 409 R HN 0.668 nan 8.270 nan 0.000 0.453 410 Q N -0.442 119.300 119.800 -0.097 0.000 2.020 410 Q HA -0.004 4.309 4.340 -0.044 0.000 0.198 410 Q C 2.224 178.106 176.000 -0.197 0.000 0.974 410 Q CA 1.398 57.163 55.803 -0.064 0.000 0.829 410 Q CB -0.215 28.555 28.738 0.054 0.000 0.894 410 Q HN 0.319 nan 8.270 nan 0.000 0.433 411 A N 1.359 124.088 122.820 -0.152 0.000 1.892 411 A HA -0.235 4.059 4.320 -0.044 0.000 0.218 411 A C 2.075 179.518 177.584 -0.234 0.000 1.188 411 A CA 1.547 53.478 52.037 -0.177 0.000 0.631 411 A CB -0.925 18.009 19.000 -0.110 0.000 0.822 411 A HN 0.347 nan 8.150 nan 0.000 0.447 412 I N -0.256 120.187 120.570 -0.212 0.000 2.208 412 I HA -0.267 3.877 4.170 -0.044 0.000 0.245 412 I C 1.945 177.941 176.117 -0.201 0.000 1.097 412 I CA 1.605 62.798 61.300 -0.179 0.000 1.363 412 I CB -0.628 37.282 38.000 -0.151 0.000 1.051 412 I HN 0.293 nan 8.210 nan 0.000 0.413 413 D N 1.207 121.457 120.400 -0.251 0.000 2.097 413 D HA -0.148 4.465 4.640 -0.044 0.000 0.195 413 D C 2.289 178.314 176.300 -0.458 0.000 0.989 413 D CA 1.656 55.488 54.000 -0.279 0.000 0.827 413 D CB -0.270 40.396 40.800 -0.223 0.000 0.966 413 D HN 0.337 nan 8.370 nan 0.000 0.456 414 A N 1.211 123.526 122.820 -0.841 0.000 1.859 414 A HA -0.208 4.085 4.320 -0.044 0.000 0.217 414 A C 2.452 179.818 177.584 -0.363 0.000 1.198 414 A CA 1.424 52.926 52.037 -0.893 0.000 0.629 414 A CB -0.988 17.458 19.000 -0.923 0.000 0.830 414 A HN 0.216 nan 8.150 nan 0.000 0.446 415 I N -0.761 119.653 120.570 -0.260 0.000 2.151 415 I HA -0.320 3.823 4.170 -0.044 0.000 0.243 415 I C 2.636 178.686 176.117 -0.112 0.000 1.080 415 I CA 1.491 62.707 61.300 -0.141 0.000 1.339 415 I CB -0.399 37.536 38.000 -0.108 0.000 1.039 415 I HN 0.297 nan 8.210 nan 0.000 0.409 416 M N 0.241 119.767 119.600 -0.123 0.000 2.202 416 M HA -0.235 4.219 4.480 -0.044 0.000 0.262 416 M C 2.638 178.897 176.300 -0.068 0.000 1.063 416 M CA 2.310 57.563 55.300 -0.079 0.000 1.097 416 M CB -1.519 31.037 32.600 -0.072 0.000 1.382 416 M HN 0.495 nan 8.290 nan 0.000 0.413 417 Q N -0.844 118.897 119.800 -0.099 0.000 2.212 417 Q HA 0.324 4.638 4.340 -0.044 0.000 0.199 417 Q C 1.873 177.851 176.000 -0.036 0.000 0.950 417 Q CA 1.956 57.726 55.803 -0.055 0.000 0.863 417 Q CB -0.498 28.211 28.738 -0.049 0.000 0.944 417 Q HN 0.716 nan 8.270 nan 0.000 0.465 418 G N -1.039 107.726 108.800 -0.059 0.000 2.211 418 G HA2 -0.079 3.854 3.960 -0.044 0.000 0.201 418 G HA3 -0.079 3.854 3.960 -0.044 0.000 0.201 418 G C -0.006 174.885 174.900 -0.015 0.000 0.997 418 G CA -0.100 44.982 45.100 -0.030 0.000 0.652 418 G HN 0.518 nan 8.290 nan 0.000 0.500 419 I N 3.388 123.947 120.570 -0.018 0.000 2.436 419 I HA 0.351 4.495 4.170 -0.044 0.000 0.289 419 I C -1.467 174.666 176.117 0.027 0.000 1.083 419 I CA -2.324 59.002 61.300 0.043 0.000 1.372 419 I CB 0.350 38.448 38.000 0.163 0.000 1.408 419 I HN -0.115 nan 8.210 nan 0.000 0.516 420 P HA -0.102 nan 4.420 nan 0.000 0.269 420 P C 0.766 178.120 177.300 0.090 0.000 1.200 420 P CA 0.070 63.202 63.100 0.054 0.000 0.779 420 P CB 0.448 32.182 31.700 0.057 0.000 0.841 421 L N 0.689 121.973 121.223 0.102 0.000 2.762 421 L HA 0.014 4.327 4.340 -0.044 0.000 0.250 421 L C 1.083 178.054 176.870 0.169 0.000 1.160 421 L CA 1.518 56.441 54.840 0.138 0.000 0.951 421 L CB -1.780 40.377 42.059 0.164 0.000 1.148 421 L HN 0.266 nan 8.230 nan 0.000 0.424 422 D N -1.661 118.829 120.400 0.150 0.000 3.099 422 D HA 0.205 4.818 4.640 -0.044 0.000 0.291 422 D C 2.294 178.669 176.300 0.126 0.000 1.209 422 D CA 1.297 55.374 54.000 0.129 0.000 1.032 422 D CB -0.142 40.716 40.800 0.097 0.000 1.324 422 D HN 0.486 nan 8.370 nan 0.000 0.440 423 E N 0.401 120.674 120.200 0.121 0.000 2.209 423 E HA -0.215 4.109 4.350 -0.044 0.000 0.196 423 E C 1.756 178.450 176.600 0.157 0.000 0.993 423 E CA 1.193 57.661 56.400 0.112 0.000 0.819 423 E CB -1.015 28.745 29.700 0.100 0.000 0.745 423 E HN 0.459 nan 8.360 nan 0.000 0.477 424 Y N -0.150 120.197 120.300 0.079 0.000 2.347 424 Y HA 0.392 4.916 4.550 -0.044 0.000 0.294 424 Y C 2.701 178.721 175.900 0.200 0.000 1.117 424 Y CA 0.964 59.138 58.100 0.123 0.000 1.184 424 Y CB 0.004 38.481 38.460 0.029 0.000 1.047 424 Y HN 0.274 nan 8.280 nan 0.000 0.546 425 A N 0.361 123.340 122.820 0.265 0.000 2.216 425 A HA -0.032 4.262 4.320 -0.044 0.000 0.214 425 A C 2.100 179.741 177.584 0.095 0.000 1.160 425 A CA 1.509 53.658 52.037 0.187 0.000 0.725 425 A CB -1.040 18.054 19.000 0.156 0.000 0.784 425 A HN 0.443 nan 8.150 nan 0.000 0.472 426 K N -1.073 119.365 120.400 0.063 0.000 2.167 426 K HA -0.022 4.272 4.320 -0.044 0.000 0.203 426 K C 1.811 178.376 176.600 -0.059 0.000 1.052 426 K CA 1.817 58.108 56.287 0.008 0.000 0.956 426 K CB -1.003 31.504 32.500 0.011 0.000 0.735 426 K HN 0.445 nan 8.250 nan 0.000 0.451 427 T N -0.160 114.318 114.554 -0.127 0.000 3.129 427 T HA 0.228 4.552 4.350 -0.044 0.000 0.267 427 T C -0.833 173.491 174.700 -0.627 0.000 1.018 427 T CA -0.292 61.607 62.100 -0.334 0.000 0.903 427 T CB -0.328 68.298 68.868 -0.404 0.000 1.067 427 T HN 0.604 nan 8.240 nan 0.000 0.549 428 H N 0.074 119.042 119.070 -0.169 0.000 3.078 428 H HA 0.532 5.062 4.556 -0.044 0.000 0.319 428 H C 0.882 176.191 175.328 -0.031 0.000 0.995 428 H CA -0.249 55.730 56.048 -0.116 0.000 1.417 428 H CB 1.470 31.144 29.762 -0.146 0.000 1.598 428 H HN 0.095 nan 8.280 nan 0.000 0.515 429 K N 2.251 122.680 120.400 0.047 0.000 1.968 429 K HA -0.193 4.100 4.320 -0.044 0.000 0.222 429 K C 1.713 178.368 176.600 0.091 0.000 1.043 429 K CA 2.160 58.474 56.287 0.045 0.000 0.991 429 K CB -0.798 31.712 32.500 0.016 0.000 0.744 429 K HN 0.713 nan 8.250 nan 0.000 0.445 430 E N 0.344 120.603 120.200 0.097 0.000 2.181 430 E HA -0.275 4.049 4.350 -0.044 0.000 0.225 430 E C 1.957 178.691 176.600 0.224 0.000 1.073 430 E CA 1.787 58.280 56.400 0.155 0.000 0.916 430 E CB -0.696 29.041 29.700 0.061 0.000 0.793 430 E HN 0.435 nan 8.360 nan 0.000 0.472 431 L N 0.114 121.438 121.223 0.168 0.000 2.081 431 L HA -0.179 4.134 4.340 -0.044 0.000 0.212 431 L C 2.069 179.004 176.870 0.108 0.000 1.080 431 L CA 2.273 57.203 54.840 0.149 0.000 0.754 431 L CB -0.805 41.355 42.059 0.167 0.000 0.893 431 L HN 0.190 nan 8.230 nan 0.000 0.433 432 A N -0.543 122.334 122.820 0.096 0.000 1.929 432 A HA -0.120 4.174 4.320 -0.044 0.000 0.216 432 A C 2.640 180.220 177.584 -0.007 0.000 1.176 432 A CA 1.976 54.043 52.037 0.049 0.000 0.628 432 A CB -0.811 18.215 19.000 0.043 0.000 0.816 432 A HN 0.451 nan 8.150 nan 0.000 0.444 433 R N -0.472 120.028 120.500 0.000 0.000 2.081 433 R HA 0.112 4.426 4.340 -0.044 0.000 0.235 433 R C 2.519 178.641 176.300 -0.297 0.000 1.131 433 R CA 2.213 58.254 56.100 -0.098 0.000 0.960 433 R CB -1.690 28.622 30.300 0.020 0.000 0.856 433 R HN 0.880 nan 8.270 nan 0.000 0.436 434 A N 1.237 123.894 122.820 -0.272 0.000 1.877 434 A HA 0.014 4.307 4.320 -0.044 0.000 0.216 434 A C 2.467 179.910 177.584 -0.235 0.000 1.186 434 A CA 1.470 53.305 52.037 -0.338 0.000 0.620 434 A CB -0.393 18.606 19.000 -0.003 0.000 0.822 434 A HN 0.473 nan 8.150 nan 0.000 0.443 435 L N -0.722 120.427 121.223 -0.122 0.000 2.263 435 L HA -0.203 4.111 4.340 -0.044 0.000 0.216 435 L C 2.992 179.785 176.870 -0.127 0.000 1.111 435 L CA 1.519 56.290 54.840 -0.115 0.000 0.773 435 L CB -1.031 41.003 42.059 -0.041 0.000 0.906 435 L HN 0.655 nan 8.230 nan 0.000 0.439 436 E N 1.035 121.132 120.200 -0.172 0.000 2.076 436 E HA -0.153 4.171 4.350 -0.044 0.000 0.190 436 E C 2.474 178.920 176.600 -0.257 0.000 0.979 436 E CA 1.566 57.863 56.400 -0.172 0.000 0.807 436 E CB -0.572 29.030 29.700 -0.162 0.000 0.761 436 E HN 0.548 nan 8.360 nan 0.000 0.454 437 K N -0.373 119.755 120.400 -0.455 0.000 2.031 437 K HA -0.009 4.285 4.320 -0.044 0.000 0.205 437 K C 2.010 178.246 176.600 -0.606 0.000 1.049 437 K CA 1.509 57.390 56.287 -0.677 0.000 0.939 437 K CB -0.640 31.136 32.500 -1.206 0.000 0.717 437 K HN 0.671 nan 8.250 nan 0.000 0.438 438 W N -1.698 119.434 121.300 -0.281 0.000 3.033 438 W HA 0.343 4.978 4.660 -0.042 0.000 0.250 438 W C 1.710 178.064 176.519 -0.276 0.000 1.105 438 W CA 0.661 57.801 57.345 -0.340 0.000 1.655 438 W CB -0.275 28.772 29.460 -0.689 0.000 1.001 438 W HN 0.579 nan 8.180 nan 0.000 0.653 439 G N 1.101 109.840 108.800 -0.102 0.000 3.031 439 G HA2 -0.301 3.632 3.960 -0.044 0.000 0.289 439 G HA3 -0.301 3.632 3.960 -0.044 0.000 0.289 439 G C 0.444 175.209 174.900 -0.224 0.000 1.393 439 G CA 0.876 45.924 45.100 -0.086 0.000 1.010 439 G HN 0.475 nan 8.290 nan 0.000 0.579 440 H N -0.555 118.638 119.070 0.204 0.000 3.124 440 H HA 0.400 4.929 4.556 -0.044 0.000 0.250 440 H C 0.269 175.721 175.328 0.208 0.000 1.184 440 H CA 0.258 56.452 56.048 0.243 0.000 1.013 440 H CB 0.568 30.408 29.762 0.131 0.000 1.891 440 H HN 0.382 nan 8.280 nan 0.000 0.687 441 V N 2.356 122.456 119.914 0.310 0.000 2.811 441 V HA 0.028 4.121 4.120 -0.044 0.000 0.302 441 V C 0.872 177.077 176.094 0.186 0.000 1.063 441 V CA 0.464 62.892 62.300 0.212 0.000 1.088 441 V CB 1.424 33.351 31.823 0.172 0.000 0.982 441 V HN 0.258 nan 8.190 nan 0.000 0.485 442 T N 6.585 121.204 114.554 0.108 0.000 2.762 442 T HA 0.320 4.644 4.350 -0.044 0.000 0.303 442 T C -2.127 172.604 174.700 0.052 0.000 0.977 442 T CA -0.757 61.379 62.100 0.059 0.000 0.961 442 T CB 0.797 69.688 68.868 0.037 0.000 0.944 442 T HN 0.597 nan 8.240 nan 0.000 0.481 443 P HA 0.357 nan 4.420 nan 0.000 0.269 443 P C -0.678 176.638 177.300 0.026 0.000 1.209 443 P CA -0.215 62.905 63.100 0.034 0.000 0.776 443 P CB 0.822 32.526 31.700 0.006 0.000 0.876 444 V N 0.000 119.932 119.914 0.031 0.000 2.409 444 V HA 0.000 4.094 4.120 -0.044 0.000 0.244 444 V CA 0.000 62.316 62.300 0.027 0.000 1.235 444 V CB 0.000 31.840 31.823 0.028 0.000 1.184 444 V HN 0.000 nan 8.190 nan 0.000 0.556