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 1php_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKKTIRDVD VRGKRVFCRV DFNVPMEQGA ITDDTRIRAA LPTIRYLIEH DATA SEQUENCE GAKVILASHL GRPKGKVVEE LRLDAVAKRL GELLERPVAK TNEAVGDEVK DATA SEQUENCE AAVDRLNEGD VLLLENVRFY PGEEKNDPEL AKAFAELADL YVNDAFGAAH DATA SEQUENCE RAHASTEGIA HYLPAVAGFL MEKELEVLGK ALSNPDRPFT AIIGGAKVKD DATA SEQUENCE KIGVIDNLLE KVDNLIIGGG LAYTFVKALG HDVGKSLLEE DKIELAKSFM DATA SEQUENCE EKAKEKGVRF YMPVDVVVAD RFANDANTKV VPIDAIPADW SALDIGPKTR DATA SEQUENCE ELYRDVIRES KLVVWNGPMG VFEMDAFAHG TKAIAEALAE ALDTYSVIGG DATA SEQUENCE GDSAAAVEKF GLADKMDHIS TGGGASLEFM EGKQLPGVVA LEDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 N N 0.385 119.088 118.700 0.004 0.000 2.713 2 N HA -0.141 4.598 4.740 -0.001 0.000 0.251 2 N C -1.326 174.189 175.510 0.007 0.000 1.117 2 N CA 1.268 54.321 53.050 0.005 0.000 0.770 2 N CB -0.293 38.198 38.487 0.007 0.000 1.137 2 N HN 0.459 nan 8.380 nan 0.000 0.566 3 K N 0.684 121.088 120.400 0.006 0.000 2.156 3 K HA 0.301 4.620 4.320 -0.001 0.000 0.254 3 K C 0.300 176.894 176.600 -0.010 0.000 0.950 3 K CA -0.641 55.649 56.287 0.004 0.000 0.849 3 K CB 1.452 33.961 32.500 0.014 0.000 1.100 3 K HN 0.139 nan 8.250 nan 0.000 0.434 4 K N 0.851 121.243 120.400 -0.013 0.000 2.355 4 K HA 0.076 4.395 4.320 -0.001 0.000 0.270 4 K C 0.257 176.830 176.600 -0.045 0.000 1.003 4 K CA 0.205 56.478 56.287 -0.024 0.000 0.957 4 K CB 0.562 33.051 32.500 -0.019 0.000 0.939 4 K HN 0.803 nan 8.250 nan 0.000 0.482 5 T N -0.331 114.186 114.554 -0.063 0.000 2.807 5 T HA 0.277 4.626 4.350 -0.001 0.000 0.277 5 T C 1.477 176.079 174.700 -0.163 0.000 1.006 5 T CA -0.697 61.332 62.100 -0.119 0.000 1.006 5 T CB 0.488 69.298 68.868 -0.096 0.000 1.274 5 T HN 0.592 nan 8.240 nan 0.000 0.569 6 I N -1.331 119.061 120.570 -0.296 0.000 2.567 6 I HA 0.016 4.185 4.170 -0.001 0.000 0.257 6 I C 2.384 178.364 176.117 -0.228 0.000 1.184 6 I CA 0.679 61.798 61.300 -0.302 0.000 1.451 6 I CB -0.458 37.246 38.000 -0.494 0.000 1.089 6 I HN 0.468 nan 8.210 nan 0.000 0.441 7 R N 1.146 121.507 120.500 -0.231 0.000 2.189 7 R HA -0.040 4.299 4.340 -0.001 0.000 0.218 7 R C 0.828 177.128 176.300 -0.000 0.000 1.074 7 R CA 1.014 57.074 56.100 -0.067 0.000 0.991 7 R CB -0.186 30.110 30.300 -0.006 0.000 0.883 7 R HN 0.487 nan 8.270 nan 0.000 0.457 8 D N 0.505 120.891 120.400 -0.024 0.000 2.328 8 D HA 0.014 4.654 4.640 -0.001 0.000 0.226 8 D C 0.227 176.528 176.300 0.001 0.000 1.066 8 D CA 0.451 54.447 54.000 -0.005 0.000 0.861 8 D CB 0.536 41.328 40.800 -0.014 0.000 0.912 8 D HN 0.040 nan 8.370 nan 0.000 0.521 9 V N -2.049 117.869 119.914 0.006 0.000 2.971 9 V HA 0.406 4.525 4.120 -0.001 0.000 0.309 9 V C -0.746 175.368 176.094 0.033 0.000 1.130 9 V CA -1.254 61.056 62.300 0.015 0.000 0.964 9 V CB 2.688 34.515 31.823 0.006 0.000 1.029 9 V HN -0.315 nan 8.190 nan 0.000 0.427 10 D N 2.068 122.490 120.400 0.037 0.000 2.325 10 D HA 0.363 5.002 4.640 -0.001 0.000 0.251 10 D C 0.856 177.185 176.300 0.048 0.000 1.196 10 D CA 0.344 54.373 54.000 0.048 0.000 0.866 10 D CB 1.864 42.691 40.800 0.044 0.000 1.101 10 D HN 0.831 nan 8.370 nan 0.000 0.476 11 V N 2.385 122.334 119.914 0.059 0.000 3.660 11 V HA 0.293 4.413 4.120 -0.001 0.000 0.276 11 V C 1.065 177.194 176.094 0.058 0.000 1.317 11 V CA -0.368 61.967 62.300 0.058 0.000 1.097 11 V CB -0.600 31.263 31.823 0.066 0.000 0.863 11 V HN 0.394 nan 8.190 nan 0.000 0.438 12 R N 1.446 121.983 120.500 0.061 0.000 2.486 12 R HA 0.306 4.645 4.340 -0.001 0.000 0.303 12 R C 1.493 177.814 176.300 0.035 0.000 0.958 12 R CA 1.321 57.449 56.100 0.046 0.000 1.077 12 R CB -0.242 30.082 30.300 0.040 0.000 0.921 12 R HN 0.872 nan 8.270 nan 0.000 0.406 13 G N 3.115 111.932 108.800 0.029 0.000 2.189 13 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.267 13 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.267 13 G C -0.072 174.847 174.900 0.032 0.000 0.975 13 G CA 0.609 45.724 45.100 0.026 0.000 0.644 13 G HN 0.569 nan 8.290 nan 0.000 0.537 14 K N 0.269 120.692 120.400 0.038 0.000 2.185 14 K HA 0.465 4.784 4.320 -0.001 0.000 0.271 14 K C 0.667 177.297 176.600 0.049 0.000 1.013 14 K CA -0.595 55.718 56.287 0.044 0.000 0.943 14 K CB 0.673 33.201 32.500 0.047 0.000 0.998 14 K HN 0.208 nan 8.250 nan 0.000 0.468 15 R N 1.564 122.099 120.500 0.058 0.000 2.248 15 R HA 0.185 4.524 4.340 -0.001 0.000 0.328 15 R C -0.795 175.560 176.300 0.091 0.000 1.067 15 R CA -0.384 55.758 56.100 0.070 0.000 0.924 15 R CB 0.641 30.987 30.300 0.078 0.000 1.013 15 R HN 0.221 nan 8.270 nan 0.000 0.454 16 V N 5.295 125.256 119.914 0.079 0.000 2.378 16 V HA 0.214 4.333 4.120 -0.001 0.000 0.288 16 V C -0.583 175.576 176.094 0.108 0.000 1.016 16 V CA -0.758 61.596 62.300 0.090 0.000 0.840 16 V CB 1.027 32.874 31.823 0.040 0.000 0.994 16 V HN 0.543 nan 8.190 nan 0.000 0.431 17 F N 5.504 125.475 119.950 0.036 0.000 2.421 17 F HA 0.514 5.040 4.527 -0.002 0.000 0.358 17 F C 0.130 175.918 175.800 -0.020 0.000 1.115 17 F CA -0.396 57.629 58.000 0.040 0.000 1.160 17 F CB 0.650 39.724 39.000 0.124 0.000 1.123 17 F HN 0.549 nan 8.300 nan 0.000 0.508 18 C N 8.309 127.488 119.300 -0.201 0.000 2.293 18 C HA 0.600 5.059 4.460 -0.001 0.000 0.323 18 C C -0.289 174.554 174.990 -0.245 0.000 1.240 18 C CA -0.865 58.038 59.018 -0.193 0.000 1.497 18 C CB -0.144 27.471 27.740 -0.208 0.000 2.171 18 C HN 0.899 nan 8.230 nan 0.000 0.465 19 R N 4.135 124.566 120.500 -0.114 0.000 2.267 19 R HA 0.622 4.961 4.340 -0.001 0.000 0.319 19 R C -0.289 175.906 176.300 -0.174 0.000 1.067 19 R CA 0.033 56.099 56.100 -0.056 0.000 0.936 19 R CB 0.501 30.913 30.300 0.187 0.000 1.006 19 R HN 0.734 nan 8.270 nan 0.000 0.452 20 V N 0.162 119.899 119.914 -0.295 0.000 3.113 20 V HA 0.591 4.710 4.120 -0.001 0.000 0.316 20 V C -0.778 175.118 176.094 -0.330 0.000 1.125 20 V CA -1.102 60.955 62.300 -0.405 0.000 1.026 20 V CB 2.172 33.503 31.823 -0.820 0.000 1.080 20 V HN 0.695 nan 8.190 nan 0.000 0.444 21 D N 1.099 121.361 120.400 -0.230 0.000 2.454 21 D HA 0.410 5.049 4.640 -0.001 0.000 0.225 21 D C -0.733 175.613 176.300 0.077 0.000 1.081 21 D CA -0.510 53.459 54.000 -0.052 0.000 0.864 21 D CB 0.714 41.547 40.800 0.055 0.000 1.040 21 D HN 0.422 nan 8.370 nan 0.000 0.517 22 F N 2.197 122.088 119.950 -0.099 0.000 2.850 22 F HA 0.230 4.756 4.527 -0.002 0.000 0.306 22 F C 0.916 176.624 175.800 -0.153 0.000 1.162 22 F CA -0.947 56.992 58.000 -0.102 0.000 1.327 22 F CB -0.696 38.249 39.000 -0.091 0.000 0.953 22 F HN 0.260 nan 8.300 nan 0.000 0.507 23 N N 2.009 120.685 118.700 -0.040 0.000 2.895 23 N HA 0.177 4.916 4.740 -0.001 0.000 0.277 23 N C -0.507 174.986 175.510 -0.028 0.000 1.185 23 N CA 0.084 53.049 53.050 -0.142 0.000 1.106 23 N CB 0.129 38.440 38.487 -0.295 0.000 1.422 23 N HN 0.061 nan 8.380 nan 0.000 0.521 24 V N 0.967 120.873 119.914 -0.015 0.000 2.716 24 V HA 0.746 4.866 4.120 -0.001 0.000 0.304 24 V C -2.210 173.881 176.094 -0.006 0.000 1.053 24 V CA -2.210 60.084 62.300 -0.010 0.000 0.984 24 V CB 1.040 32.844 31.823 -0.032 0.000 1.021 24 V HN 0.300 nan 8.190 nan 0.000 0.467 25 P HA 0.436 nan 4.420 nan 0.000 0.276 25 P C -0.720 176.579 177.300 -0.002 0.000 1.235 25 P CA 0.073 63.175 63.100 0.004 0.000 0.772 25 P CB 0.543 32.245 31.700 0.004 0.000 0.871 26 M N 2.027 121.629 119.600 0.004 0.000 2.572 26 M HA 0.420 4.899 4.480 -0.001 0.000 0.299 26 M C -0.511 175.794 176.300 0.007 0.000 1.205 26 M CA -0.505 54.797 55.300 0.003 0.000 0.876 26 M CB 2.822 35.426 32.600 0.006 0.000 1.728 26 M HN 0.217 nan 8.290 nan 0.000 0.458 27 E N 1.084 121.286 120.200 0.004 0.000 2.274 27 E HA 0.322 4.671 4.350 -0.001 0.000 0.269 27 E C -1.179 175.424 176.600 0.005 0.000 0.891 27 E CA -0.412 55.991 56.400 0.006 0.000 0.784 27 E CB 1.770 31.473 29.700 0.004 0.000 1.225 27 E HN 0.544 nan 8.360 nan 0.000 0.412 28 Q N 1.837 121.642 119.800 0.008 0.000 2.494 28 Q HA -0.234 4.105 4.340 -0.001 0.000 0.272 28 Q C 0.650 176.654 176.000 0.006 0.000 1.145 28 Q CA 1.512 57.319 55.803 0.007 0.000 0.943 28 Q CB -1.608 27.132 28.738 0.004 0.000 1.338 28 Q HN 1.141 nan 8.270 nan 0.000 0.492 29 G N -3.032 105.773 108.800 0.009 0.000 2.155 29 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.257 29 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.257 29 G C 0.122 175.023 174.900 0.001 0.000 0.983 29 G CA 0.378 45.483 45.100 0.008 0.000 0.676 29 G HN 1.380 nan 8.290 nan 0.000 0.528 30 A N -0.479 122.340 122.820 -0.003 0.000 2.365 30 A HA 0.830 5.149 4.320 -0.001 0.000 0.318 30 A C 0.163 177.739 177.584 -0.014 0.000 1.091 30 A CA -0.754 51.276 52.037 -0.010 0.000 0.763 30 A CB 1.113 20.108 19.000 -0.010 0.000 1.248 30 A HN 0.668 nan 8.150 nan 0.000 0.442 31 I N 1.875 122.430 120.570 -0.024 0.000 2.556 31 I HA 0.131 4.300 4.170 -0.001 0.000 0.284 31 I C 1.612 177.714 176.117 -0.024 0.000 1.114 31 I CA 0.366 61.648 61.300 -0.030 0.000 1.418 31 I CB 1.457 39.426 38.000 -0.051 0.000 1.394 31 I HN 0.891 nan 8.210 nan 0.000 0.552 32 T N -0.559 113.984 114.554 -0.019 0.000 3.014 32 T HA 0.107 4.456 4.350 -0.001 0.000 0.250 32 T C 0.207 174.897 174.700 -0.017 0.000 1.060 32 T CA -0.049 62.042 62.100 -0.015 0.000 1.040 32 T CB 0.181 69.044 68.868 -0.008 0.000 0.971 32 T HN 0.559 nan 8.240 nan 0.000 0.497 33 D N 1.755 122.142 120.400 -0.021 0.000 2.616 33 D HA 0.210 4.849 4.640 -0.001 0.000 0.238 33 D C -1.036 175.245 176.300 -0.031 0.000 1.354 33 D CA -0.527 53.460 54.000 -0.022 0.000 0.970 33 D CB 1.633 42.425 40.800 -0.015 0.000 1.369 33 D HN 0.171 nan 8.370 nan 0.000 0.585 34 D N 1.668 122.044 120.400 -0.039 0.000 2.358 34 D HA 0.028 4.667 4.640 -0.001 0.000 0.224 34 D C 1.076 177.352 176.300 -0.039 0.000 1.123 34 D CA -0.125 53.841 54.000 -0.057 0.000 0.833 34 D CB 0.148 40.901 40.800 -0.077 0.000 0.946 34 D HN 0.217 nan 8.370 nan 0.000 0.505 35 T N 0.786 115.328 114.554 -0.021 0.000 2.653 35 T HA -0.233 4.117 4.350 -0.001 0.000 0.268 35 T C 1.846 176.553 174.700 0.012 0.000 1.035 35 T CA 1.549 63.644 62.100 -0.009 0.000 1.154 35 T CB -0.096 68.766 68.868 -0.010 0.000 0.862 35 T HN 0.280 nan 8.240 nan 0.000 0.441 36 R N 0.107 120.623 120.500 0.027 0.000 2.115 36 R HA 0.071 4.410 4.340 -0.001 0.000 0.230 36 R C 2.454 178.841 176.300 0.145 0.000 1.111 36 R CA 1.030 57.182 56.100 0.086 0.000 0.976 36 R CB -0.426 29.938 30.300 0.107 0.000 0.870 36 R HN 0.435 nan 8.270 nan 0.000 0.445 37 I N 0.290 120.879 120.570 0.032 0.000 2.202 37 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 37 I C 2.347 178.479 176.117 0.025 0.000 1.091 37 I CA 1.357 62.600 61.300 -0.096 0.000 1.368 37 I CB -0.252 37.518 38.000 -0.383 0.000 1.058 37 I HN 0.109 nan 8.210 nan 0.000 0.410 38 R N 0.830 121.332 120.500 0.004 0.000 2.096 38 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 38 R C 2.439 178.772 176.300 0.056 0.000 1.127 38 R CA 1.460 57.572 56.100 0.020 0.000 0.968 38 R CB -0.477 29.824 30.300 0.001 0.000 0.861 38 R HN 0.372 nan 8.270 nan 0.000 0.440 39 A N 0.995 123.856 122.820 0.069 0.000 2.019 39 A HA -0.067 4.253 4.320 -0.001 0.000 0.219 39 A C 2.199 179.846 177.584 0.105 0.000 1.164 39 A CA 1.614 53.696 52.037 0.074 0.000 0.644 39 A CB -0.359 18.679 19.000 0.064 0.000 0.805 39 A HN 0.394 nan 8.150 nan 0.000 0.449 40 A N -0.597 122.316 122.820 0.155 0.000 2.169 40 A HA 0.280 4.599 4.320 -0.001 0.000 0.212 40 A C 1.930 179.604 177.584 0.149 0.000 1.153 40 A CA 0.555 52.690 52.037 0.164 0.000 0.756 40 A CB -0.436 18.748 19.000 0.307 0.000 0.813 40 A HN 0.454 nan 8.150 nan 0.000 0.471 41 L N -0.266 121.037 121.223 0.134 0.000 2.042 41 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 41 L C -0.455 176.502 176.870 0.145 0.000 1.076 41 L CA 1.539 56.450 54.840 0.120 0.000 0.749 41 L CB -1.699 40.410 42.059 0.084 0.000 0.893 41 L HN 0.212 nan 8.230 nan 0.000 0.432 42 P HA -0.157 nan 4.420 nan 0.000 0.215 42 P C 1.679 179.202 177.300 0.372 0.000 1.157 42 P CA 1.579 64.837 63.100 0.263 0.000 0.874 42 P CB -0.086 31.765 31.700 0.252 0.000 0.790 43 T N -0.462 114.238 114.554 0.244 0.000 2.674 43 T HA -0.116 4.233 4.350 -0.001 0.000 0.265 43 T C 1.790 176.532 174.700 0.069 0.000 1.039 43 T CA 1.214 63.315 62.100 0.002 0.000 1.150 43 T CB -0.946 67.837 68.868 -0.141 0.000 0.864 43 T HN 0.052 nan 8.240 nan 0.000 0.427 44 I N 0.382 121.005 120.570 0.090 0.000 2.179 44 I HA -0.176 3.994 4.170 -0.001 0.000 0.242 44 I C 2.820 179.010 176.117 0.122 0.000 1.088 44 I CA 1.253 62.606 61.300 0.087 0.000 1.357 44 I CB -0.269 37.789 38.000 0.096 0.000 1.051 44 I HN 0.048 nan 8.210 nan 0.000 0.409 45 R N -0.028 120.563 120.500 0.152 0.000 2.081 45 R HA -0.220 4.120 4.340 -0.001 0.000 0.235 45 R C 2.291 178.713 176.300 0.204 0.000 1.131 45 R CA 1.577 57.766 56.100 0.149 0.000 0.960 45 R CB -0.736 29.655 30.300 0.152 0.000 0.856 45 R HN 0.367 nan 8.270 nan 0.000 0.436 46 Y N 0.667 121.066 120.300 0.165 0.000 2.128 46 Y HA -0.219 4.330 4.550 -0.001 0.000 0.284 46 Y C 1.637 177.662 175.900 0.207 0.000 1.154 46 Y CA 1.759 59.998 58.100 0.232 0.000 1.149 46 Y CB -0.185 38.420 38.460 0.242 0.000 0.976 46 Y HN -0.010 nan 8.280 nan 0.000 0.505 47 L N -0.482 120.900 121.223 0.265 0.000 2.046 47 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 47 L C 2.450 179.366 176.870 0.076 0.000 1.077 47 L CA 1.552 56.479 54.840 0.146 0.000 0.747 47 L CB -0.650 41.462 42.059 0.088 0.000 0.896 47 L HN 0.273 nan 8.230 nan 0.000 0.432 48 I N -0.218 120.390 120.570 0.063 0.000 2.142 48 I HA -0.297 3.873 4.170 -0.001 0.000 0.240 48 I C 2.530 178.641 176.117 -0.011 0.000 1.078 48 I CA 1.466 62.783 61.300 0.027 0.000 1.343 48 I CB -0.307 37.711 38.000 0.029 0.000 1.046 48 I HN 0.291 nan 8.210 nan 0.000 0.405 49 E N -0.150 120.033 120.200 -0.029 0.000 2.118 49 E HA -0.251 4.098 4.350 -0.001 0.000 0.195 49 E C 1.566 177.985 176.600 -0.301 0.000 0.992 49 E CA 1.290 57.601 56.400 -0.148 0.000 0.804 49 E CB -0.107 29.471 29.700 -0.203 0.000 0.741 49 E HN 0.602 nan 8.360 nan 0.000 0.458 50 H N -1.376 117.571 119.070 -0.207 0.000 2.533 50 H HA 0.190 4.745 4.556 -0.001 0.000 0.271 50 H C 0.934 176.206 175.328 -0.094 0.000 1.000 50 H CA 0.593 56.526 56.048 -0.191 0.000 1.149 50 H CB 0.685 30.266 29.762 -0.301 0.000 1.375 50 H HN 0.283 nan 8.280 nan 0.000 0.582 51 G N -0.032 108.765 108.800 -0.005 0.000 2.147 51 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.244 51 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.244 51 G C 0.509 175.423 174.900 0.024 0.000 1.005 51 G CA 0.130 45.231 45.100 0.003 0.000 0.713 51 G HN 0.699 nan 8.290 nan 0.000 0.515 52 A N -0.407 122.435 122.820 0.037 0.000 2.346 52 A HA 0.653 4.972 4.320 -0.001 0.000 0.252 52 A C 0.636 178.236 177.584 0.027 0.000 1.089 52 A CA 0.234 52.294 52.037 0.037 0.000 0.797 52 A CB 0.410 19.437 19.000 0.045 0.000 1.047 52 A HN 0.423 nan 8.150 nan 0.000 0.494 53 K N 1.155 121.572 120.400 0.027 0.000 2.299 53 K HA 0.417 4.737 4.320 -0.001 0.000 0.268 53 K C -1.276 175.335 176.600 0.018 0.000 1.075 53 K CA -0.302 55.999 56.287 0.023 0.000 0.936 53 K CB 1.249 33.765 32.500 0.027 0.000 1.228 53 K HN 0.374 nan 8.250 nan 0.000 0.454 54 V N 5.539 125.457 119.914 0.006 0.000 2.385 54 V HA 0.273 4.392 4.120 -0.001 0.000 0.269 54 V C 0.098 176.166 176.094 -0.043 0.000 1.043 54 V CA -0.561 61.731 62.300 -0.014 0.000 0.906 54 V CB 0.498 32.317 31.823 -0.006 0.000 0.995 54 V HN 0.599 nan 8.190 nan 0.000 0.467 55 I N 6.486 127.005 120.570 -0.086 0.000 2.354 55 I HA 0.398 4.568 4.170 -0.001 0.000 0.286 55 I C -0.292 175.623 176.117 -0.336 0.000 1.007 55 I CA -0.124 61.075 61.300 -0.169 0.000 1.167 55 I CB 1.164 39.079 38.000 -0.141 0.000 1.320 55 I HN 0.377 nan 8.210 nan 0.000 0.458 56 L N 5.917 126.972 121.223 -0.279 0.000 2.325 56 L HA 0.828 5.167 4.340 -0.001 0.000 0.279 56 L C 0.151 176.763 176.870 -0.430 0.000 1.054 56 L CA -0.510 54.127 54.840 -0.338 0.000 0.804 56 L CB 1.613 43.579 42.059 -0.155 0.000 1.200 56 L HN 0.662 nan 8.230 nan 0.000 0.436 57 A N 2.209 124.722 122.820 -0.512 0.000 2.398 57 A HA 0.770 5.089 4.320 -0.001 0.000 0.301 57 A C -0.769 176.659 177.584 -0.259 0.000 1.041 57 A CA -0.378 51.408 52.037 -0.419 0.000 0.711 57 A CB 2.031 20.667 19.000 -0.607 0.000 1.240 57 A HN 0.561 nan 8.150 nan 0.000 0.420 58 S N 0.514 116.128 115.700 -0.143 0.000 2.638 58 S HA 0.719 5.189 4.470 -0.001 0.000 0.274 58 S C -1.164 173.455 174.600 0.032 0.000 1.157 58 S CA -0.675 57.481 58.200 -0.074 0.000 0.826 58 S CB 1.030 64.151 63.200 -0.131 0.000 1.139 58 S HN 1.186 nan 8.310 nan 0.000 0.474 59 H N 1.829 120.904 119.070 0.008 0.000 2.595 59 H HA 0.784 5.340 4.556 -0.001 0.000 0.346 59 H C -1.340 174.007 175.328 0.032 0.000 1.181 59 H CA -1.065 54.996 56.048 0.022 0.000 1.242 59 H CB 1.231 31.035 29.762 0.070 0.000 1.652 59 H HN 0.475 nan 8.280 nan 0.000 0.548 60 L N 1.339 122.511 121.223 -0.084 0.000 2.505 60 L HA 0.410 4.750 4.340 -0.001 0.000 0.266 60 L C 0.672 177.587 176.870 0.075 0.000 0.954 60 L CA 1.186 55.972 54.840 -0.090 0.000 0.852 60 L CB 0.861 42.887 42.059 -0.054 0.000 1.282 60 L HN 1.179 nan 8.230 nan 0.000 0.403 61 G N 5.631 114.488 108.800 0.095 0.000 2.574 61 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.282 61 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.282 61 G C -0.045 174.977 174.900 0.204 0.000 1.257 61 G CA 0.182 45.368 45.100 0.145 0.000 0.956 61 G HN 0.731 nan 8.290 nan 0.000 0.560 62 R N 0.996 121.589 120.500 0.156 0.000 2.585 62 R HA 0.344 4.683 4.340 -0.001 0.000 0.278 62 R C -1.666 174.709 176.300 0.126 0.000 1.663 62 R CA -1.002 55.180 56.100 0.137 0.000 1.592 62 R CB 1.753 32.114 30.300 0.103 0.000 1.200 62 R HN 0.403 nan 8.270 nan 0.000 0.611 63 P HA -0.115 nan 4.420 nan 0.000 0.226 63 P C -0.581 176.772 177.300 0.087 0.000 1.153 63 P CA 0.516 63.712 63.100 0.161 0.000 0.777 63 P CB 0.310 32.222 31.700 0.355 0.000 0.794 64 K N -0.604 119.845 120.400 0.083 0.000 3.150 64 K HA -0.114 4.205 4.320 -0.001 0.000 0.267 64 K C 0.730 177.348 176.600 0.030 0.000 1.028 64 K CA 0.283 56.596 56.287 0.044 0.000 0.753 64 K CB -2.400 30.115 32.500 0.026 0.000 1.288 64 K HN 0.461 nan 8.250 nan 0.000 0.473 65 G N 0.462 109.297 108.800 0.059 0.000 2.198 65 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.257 65 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.257 65 G C -0.143 174.744 174.900 -0.022 0.000 1.042 65 G CA 1.134 46.258 45.100 0.038 0.000 0.791 65 G HN 0.637 nan 8.290 nan 0.000 0.502 66 K N -2.161 118.202 120.400 -0.062 0.000 2.548 66 K HA 0.720 5.040 4.320 -0.001 0.000 0.282 66 K C -0.589 175.740 176.600 -0.451 0.000 1.006 66 K CA -1.185 54.986 56.287 -0.195 0.000 0.892 66 K CB 1.549 33.956 32.500 -0.156 0.000 1.499 66 K HN 0.196 nan 8.250 nan 0.000 0.433 67 V N 1.674 121.216 119.914 -0.621 0.000 2.508 67 V HA 0.162 4.281 4.120 -0.001 0.000 0.281 67 V C -0.523 175.100 176.094 -0.786 0.000 1.041 67 V CA -0.363 61.216 62.300 -1.202 0.000 1.016 67 V CB 1.091 32.476 31.823 -0.731 0.000 0.984 67 V HN 0.478 nan 8.190 nan 0.000 0.478 68 V N 5.299 124.714 119.914 -0.833 0.000 2.349 68 V HA 0.315 4.434 4.120 -0.001 0.000 0.284 68 V C 0.940 176.969 176.094 -0.108 0.000 1.014 68 V CA -0.549 61.594 62.300 -0.262 0.000 0.826 68 V CB 1.306 33.093 31.823 -0.060 0.000 1.009 68 V HN 0.870 nan 8.190 nan 0.000 0.431 69 E N 2.806 122.959 120.200 -0.079 0.000 2.114 69 E HA -0.247 4.103 4.350 -0.001 0.000 0.199 69 E C 1.651 178.298 176.600 0.079 0.000 1.008 69 E CA 1.672 58.079 56.400 0.011 0.000 0.810 69 E CB 0.229 29.927 29.700 -0.004 0.000 0.739 69 E HN 0.835 nan 8.360 nan 0.000 0.456 70 E N 0.061 120.299 120.200 0.064 0.000 2.409 70 E HA -0.046 4.303 4.350 -0.001 0.000 0.198 70 E C 1.386 178.053 176.600 0.111 0.000 1.024 70 E CA 0.371 56.814 56.400 0.073 0.000 0.861 70 E CB -0.019 29.710 29.700 0.048 0.000 0.788 70 E HN 0.206 nan 8.360 nan 0.000 0.521 71 L N 0.415 121.756 121.223 0.196 0.000 2.818 71 L HA 0.239 4.578 4.340 -0.001 0.000 0.243 71 L C 0.511 177.526 176.870 0.243 0.000 1.185 71 L CA -0.345 54.630 54.840 0.227 0.000 0.988 71 L CB 0.220 42.460 42.059 0.302 0.000 1.292 71 L HN -0.066 nan 8.230 nan 0.000 0.519 72 R N 0.351 121.010 120.500 0.265 0.000 2.679 72 R HA 0.182 4.521 4.340 -0.001 0.000 0.269 72 R C 0.687 177.012 176.300 0.042 0.000 1.076 72 R CA -0.203 55.999 56.100 0.171 0.000 1.160 72 R CB 0.832 31.246 30.300 0.189 0.000 1.054 72 R HN 0.202 nan 8.270 nan 0.000 0.507 73 L N 1.921 123.140 121.223 -0.007 0.000 2.653 73 L HA 0.007 4.347 4.340 -0.001 0.000 0.232 73 L C 1.001 177.872 176.870 0.001 0.000 1.169 73 L CA 0.030 54.865 54.840 -0.009 0.000 0.951 73 L CB -0.201 41.849 42.059 -0.015 0.000 1.181 73 L HN 0.603 nan 8.230 nan 0.000 0.460 74 D N 1.368 121.777 120.400 0.015 0.000 2.104 74 D HA -0.223 4.417 4.640 -0.001 0.000 0.194 74 D C 2.175 178.468 176.300 -0.012 0.000 0.994 74 D CA 1.675 55.680 54.000 0.008 0.000 0.830 74 D CB 0.290 41.104 40.800 0.022 0.000 0.959 74 D HN 0.418 nan 8.370 nan 0.000 0.452 75 A N 1.117 123.928 122.820 -0.015 0.000 1.883 75 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 75 A C 2.633 180.178 177.584 -0.065 0.000 1.186 75 A CA 1.422 53.440 52.037 -0.032 0.000 0.624 75 A CB -0.900 18.084 19.000 -0.027 0.000 0.822 75 A HN 0.142 nan 8.150 nan 0.000 0.444 76 V N -0.170 119.695 119.914 -0.082 0.000 2.343 76 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 76 V C 3.064 179.056 176.094 -0.169 0.000 1.051 76 V CA 1.999 64.201 62.300 -0.163 0.000 1.036 76 V CB -1.291 30.439 31.823 -0.156 0.000 0.654 76 V HN 0.647 nan 8.190 nan 0.000 0.451 77 A N -0.257 122.511 122.820 -0.086 0.000 1.883 77 A HA -0.308 4.012 4.320 -0.001 0.000 0.217 77 A C 2.252 179.799 177.584 -0.062 0.000 1.186 77 A CA 2.428 54.432 52.037 -0.054 0.000 0.624 77 A CB -0.543 18.448 19.000 -0.015 0.000 0.822 77 A HN 0.494 nan 8.150 nan 0.000 0.444 78 K N -0.709 119.658 120.400 -0.055 0.000 2.020 78 K HA -0.213 4.106 4.320 -0.001 0.000 0.212 78 K C 2.306 178.867 176.600 -0.065 0.000 1.050 78 K CA 1.984 58.242 56.287 -0.047 0.000 0.929 78 K CB -0.191 32.285 32.500 -0.039 0.000 0.714 78 K HN 0.326 nan 8.250 nan 0.000 0.443 79 R N 0.503 120.948 120.500 -0.092 0.000 2.081 79 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 79 R C 2.068 178.294 176.300 -0.123 0.000 1.131 79 R CA 1.367 57.402 56.100 -0.107 0.000 0.960 79 R CB -0.859 29.365 30.300 -0.128 0.000 0.856 79 R HN 0.279 nan 8.270 nan 0.000 0.436 80 L N 0.035 121.159 121.223 -0.164 0.000 2.017 80 L HA 0.043 4.382 4.340 -0.001 0.000 0.208 80 L C 2.113 178.941 176.870 -0.070 0.000 1.073 80 L CA 2.433 57.183 54.840 -0.150 0.000 0.745 80 L CB -1.245 40.708 42.059 -0.177 0.000 0.894 80 L HN 0.326 nan 8.230 nan 0.000 0.432 81 G N -1.152 107.616 108.800 -0.054 0.000 2.440 81 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 81 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 81 G C 1.400 176.283 174.900 -0.028 0.000 1.154 81 G CA 0.944 46.027 45.100 -0.029 0.000 0.767 81 G HN 0.560 nan 8.290 nan 0.000 0.552 82 E N 0.115 120.293 120.200 -0.037 0.000 2.051 82 E HA -0.070 4.279 4.350 -0.001 0.000 0.192 82 E C 2.566 179.149 176.600 -0.028 0.000 0.991 82 E CA 0.792 57.173 56.400 -0.031 0.000 0.799 82 E CB -0.251 29.428 29.700 -0.035 0.000 0.748 82 E HN 0.394 nan 8.360 nan 0.000 0.449 83 L N 0.275 121.476 121.223 -0.036 0.000 2.093 83 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 83 L C 2.176 179.040 176.870 -0.011 0.000 1.085 83 L CA 0.384 55.208 54.840 -0.027 0.000 0.755 83 L CB -0.123 41.912 42.059 -0.041 0.000 0.904 83 L HN 0.158 nan 8.230 nan 0.000 0.435 84 L N -0.541 120.676 121.223 -0.010 0.000 2.270 84 L HA -0.010 4.330 4.340 -0.001 0.000 0.210 84 L C 0.909 177.780 176.870 0.001 0.000 1.104 84 L CA 0.937 55.780 54.840 0.004 0.000 0.804 84 L CB -0.632 41.433 42.059 0.009 0.000 0.937 84 L HN 0.263 nan 8.230 nan 0.000 0.450 85 E N -0.025 120.172 120.200 -0.005 0.000 2.553 85 E HA -0.244 4.106 4.350 -0.001 0.000 0.264 85 E C -0.293 176.305 176.600 -0.003 0.000 1.068 85 E CA 0.314 56.711 56.400 -0.005 0.000 0.774 85 E CB -1.128 28.570 29.700 -0.004 0.000 1.349 85 E HN 0.552 nan 8.360 nan 0.000 0.404 86 R N -1.108 119.390 120.500 -0.003 0.000 2.604 86 R HA 0.499 4.838 4.340 -0.001 0.000 0.270 86 R C -2.987 173.312 176.300 -0.002 0.000 1.052 86 R CA -2.160 53.939 56.100 -0.001 0.000 0.902 86 R CB 1.090 31.392 30.300 0.003 0.000 1.233 86 R HN -0.203 nan 8.270 nan 0.000 0.455 87 P HA 0.062 nan 4.420 nan 0.000 0.269 87 P C -0.600 176.702 177.300 0.002 0.000 1.215 87 P CA -0.315 62.784 63.100 -0.001 0.000 0.780 87 P CB 0.950 32.651 31.700 0.001 0.000 0.898 88 V N 1.928 121.843 119.914 0.001 0.000 2.483 88 V HA 0.482 4.601 4.120 -0.001 0.000 0.297 88 V C 0.536 176.634 176.094 0.008 0.000 1.027 88 V CA -0.888 61.416 62.300 0.006 0.000 0.855 88 V CB 1.299 33.124 31.823 0.004 0.000 0.995 88 V HN 0.808 nan 8.190 nan 0.000 0.424 89 A N 4.933 127.759 122.820 0.010 0.000 2.351 89 A HA 0.728 5.047 4.320 -0.001 0.000 0.257 89 A C -0.018 177.575 177.584 0.015 0.000 1.087 89 A CA -0.152 51.893 52.037 0.013 0.000 0.798 89 A CB 0.697 19.706 19.000 0.014 0.000 1.033 89 A HN 0.654 nan 8.150 nan 0.000 0.488 90 K N 1.115 121.527 120.400 0.020 0.000 2.535 90 K HA 0.428 4.747 4.320 -0.001 0.000 0.251 90 K C -0.898 175.724 176.600 0.035 0.000 0.942 90 K CA -0.163 56.139 56.287 0.025 0.000 0.798 90 K CB 1.751 34.264 32.500 0.021 0.000 1.267 90 K HN 0.901 nan 8.250 nan 0.000 0.434 91 T N 0.134 114.715 114.554 0.045 0.000 2.944 91 T HA 0.378 4.727 4.350 -0.001 0.000 0.284 91 T C 0.797 175.548 174.700 0.084 0.000 1.010 91 T CA -0.746 61.392 62.100 0.063 0.000 1.025 91 T CB 1.093 70.006 68.868 0.074 0.000 1.079 91 T HN 0.588 nan 8.240 nan 0.000 0.516 92 N N 0.123 118.882 118.700 0.099 0.000 2.336 92 N HA 0.107 4.846 4.740 -0.001 0.000 0.189 92 N C -0.063 175.556 175.510 0.182 0.000 1.113 92 N CA 0.081 53.209 53.050 0.129 0.000 0.858 92 N CB 0.483 39.037 38.487 0.111 0.000 0.970 92 N HN 0.644 nan 8.380 nan 0.000 0.471 93 E N -1.167 119.150 120.200 0.195 0.000 2.445 93 E HA 0.546 4.896 4.350 -0.001 0.000 0.273 93 E C -0.418 176.357 176.600 0.292 0.000 0.961 93 E CA -0.687 55.891 56.400 0.296 0.000 0.807 93 E CB 1.500 31.363 29.700 0.271 0.000 1.362 93 E HN -0.008 nan 8.360 nan 0.000 0.453 94 A N 0.044 123.096 122.820 0.386 0.000 2.358 94 A HA 0.360 4.679 4.320 -0.001 0.000 0.223 94 A C 0.110 177.818 177.584 0.208 0.000 1.218 94 A CA 0.264 52.469 52.037 0.281 0.000 0.942 94 A CB 0.402 19.625 19.000 0.370 0.000 1.005 94 A HN 0.280 nan 8.150 nan 0.000 0.514 95 V N -4.967 114.995 119.914 0.081 0.000 3.181 95 V HA 0.949 5.069 4.120 -0.001 0.000 0.308 95 V C 0.065 176.188 176.094 0.049 0.000 1.214 95 V CA -0.387 61.917 62.300 0.007 0.000 1.053 95 V CB 0.853 32.540 31.823 -0.227 0.000 1.069 95 V HN 1.913 nan 8.190 nan 0.000 0.441 96 G N 0.865 109.680 108.800 0.025 0.000 2.541 96 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.686 96 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.686 96 G C -0.214 174.712 174.900 0.044 0.000 1.286 96 G CA 0.090 45.213 45.100 0.039 0.000 0.894 96 G HN 1.120 nan 8.290 nan 0.000 0.575 97 D N 0.001 120.424 120.400 0.038 0.000 2.144 97 D HA -0.094 4.545 4.640 -0.001 0.000 0.199 97 D C 1.837 178.163 176.300 0.042 0.000 0.984 97 D CA 1.546 55.567 54.000 0.035 0.000 0.834 97 D CB 0.081 40.898 40.800 0.028 0.000 0.955 97 D HN 0.391 nan 8.370 nan 0.000 0.465 98 E N 0.901 121.131 120.200 0.051 0.000 2.077 98 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 98 E C 2.441 179.075 176.600 0.057 0.000 0.989 98 E CA 0.262 56.694 56.400 0.053 0.000 0.800 98 E CB -0.476 29.261 29.700 0.060 0.000 0.746 98 E HN 0.139 nan 8.360 nan 0.000 0.452 99 V N 0.808 120.764 119.914 0.070 0.000 2.343 99 V HA -0.262 3.858 4.120 -0.001 0.000 0.247 99 V C 2.103 178.236 176.094 0.065 0.000 1.051 99 V CA 1.846 64.192 62.300 0.076 0.000 1.036 99 V CB -0.349 31.536 31.823 0.102 0.000 0.654 99 V HN 0.229 nan 8.190 nan 0.000 0.451 100 K N 0.190 120.625 120.400 0.058 0.000 2.103 100 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 100 K C 2.290 178.915 176.600 0.042 0.000 1.048 100 K CA 1.515 57.832 56.287 0.050 0.000 0.930 100 K CB -0.432 32.092 32.500 0.039 0.000 0.716 100 K HN 0.488 nan 8.250 nan 0.000 0.444 101 A N 1.357 124.200 122.820 0.038 0.000 1.877 101 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 101 A C 2.363 179.967 177.584 0.033 0.000 1.186 101 A CA 1.857 53.914 52.037 0.032 0.000 0.620 101 A CB -0.750 18.268 19.000 0.030 0.000 0.822 101 A HN 0.337 nan 8.150 nan 0.000 0.443 102 A N -0.532 122.310 122.820 0.037 0.000 1.902 102 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 102 A C 2.221 179.825 177.584 0.033 0.000 1.181 102 A CA 1.823 53.880 52.037 0.034 0.000 0.623 102 A CB -0.970 18.052 19.000 0.037 0.000 0.818 102 A HN 0.414 nan 8.150 nan 0.000 0.443 103 V N 0.537 120.475 119.914 0.040 0.000 2.343 103 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 103 V C 2.305 178.420 176.094 0.035 0.000 1.051 103 V CA 2.480 64.805 62.300 0.041 0.000 1.036 103 V CB -0.870 30.987 31.823 0.057 0.000 0.654 103 V HN 0.742 nan 8.190 nan 0.000 0.451 104 D N 0.095 120.515 120.400 0.034 0.000 2.178 104 D HA -0.224 4.416 4.640 -0.001 0.000 0.201 104 D C 2.304 178.618 176.300 0.024 0.000 0.980 104 D CA 1.116 55.133 54.000 0.029 0.000 0.842 104 D CB -0.171 40.645 40.800 0.027 0.000 0.948 104 D HN 0.316 nan 8.370 nan 0.000 0.472 105 R N -0.263 120.251 120.500 0.023 0.000 2.307 105 R HA 0.078 4.417 4.340 -0.001 0.000 0.199 105 R C 0.137 176.448 176.300 0.018 0.000 1.000 105 R CA -0.088 56.023 56.100 0.019 0.000 1.023 105 R CB -0.109 30.203 30.300 0.020 0.000 0.908 105 R HN 0.225 nan 8.270 nan 0.000 0.473 106 L N 2.354 123.589 121.223 0.019 0.000 2.416 106 L HA 0.119 4.458 4.340 -0.001 0.000 0.272 106 L C 0.017 176.896 176.870 0.016 0.000 1.161 106 L CA -0.234 54.616 54.840 0.017 0.000 0.845 106 L CB 0.666 42.737 42.059 0.019 0.000 1.119 106 L HN 0.188 nan 8.230 nan 0.000 0.464 107 N N 1.646 120.353 118.700 0.012 0.000 2.518 107 N HA 0.244 4.983 4.740 -0.001 0.000 0.284 107 N C -0.671 174.845 175.510 0.010 0.000 1.230 107 N CA -0.765 52.291 53.050 0.010 0.000 0.941 107 N CB 0.845 39.337 38.487 0.007 0.000 1.219 107 N HN 0.485 nan 8.380 nan 0.000 0.560 108 E N -0.058 120.146 120.200 0.008 0.000 2.480 108 E HA 0.190 4.539 4.350 -0.001 0.000 0.258 108 E C 0.679 177.280 176.600 0.002 0.000 0.984 108 E CA 0.511 56.915 56.400 0.006 0.000 0.930 108 E CB 0.101 29.802 29.700 0.002 0.000 0.936 108 E HN 0.845 nan 8.360 nan 0.000 0.466 109 G N 3.271 112.074 108.800 0.004 0.000 2.195 109 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.246 109 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.246 109 G C -0.088 174.816 174.900 0.006 0.000 0.984 109 G CA -0.029 45.072 45.100 0.002 0.000 0.633 109 G HN 0.558 nan 8.290 nan 0.000 0.525 110 D N 0.076 120.480 120.400 0.008 0.000 2.313 110 D HA 0.558 5.197 4.640 -0.001 0.000 0.247 110 D C 0.387 176.693 176.300 0.009 0.000 1.094 110 D CA 0.048 54.053 54.000 0.008 0.000 0.925 110 D CB 1.879 42.684 40.800 0.009 0.000 1.188 110 D HN 0.206 nan 8.370 nan 0.000 0.430 111 V N 2.161 122.080 119.914 0.009 0.000 2.604 111 V HA 0.442 4.561 4.120 -0.001 0.000 0.305 111 V C -0.570 175.528 176.094 0.005 0.000 1.043 111 V CA -0.904 61.401 62.300 0.008 0.000 0.888 111 V CB 1.863 33.697 31.823 0.018 0.000 0.995 111 V HN 0.307 nan 8.190 nan 0.000 0.429 112 L N 5.634 126.854 121.223 -0.006 0.000 2.381 112 L HA 0.734 5.073 4.340 -0.001 0.000 0.274 112 L C -1.283 175.572 176.870 -0.026 0.000 0.988 112 L CA -0.442 54.393 54.840 -0.008 0.000 0.824 112 L CB 1.654 43.708 42.059 -0.008 0.000 1.263 112 L HN 0.615 nan 8.230 nan 0.000 0.410 113 L N 5.717 126.937 121.223 -0.005 0.000 2.272 113 L HA 0.565 4.904 4.340 -0.001 0.000 0.289 113 L C -0.863 175.998 176.870 -0.015 0.000 1.032 113 L CA -0.127 54.709 54.840 -0.007 0.000 0.810 113 L CB 1.061 43.148 42.059 0.048 0.000 1.205 113 L HN 0.646 nan 8.230 nan 0.000 0.422 114 L N 2.633 123.823 121.223 -0.054 0.000 2.453 114 L HA 0.347 4.686 4.340 -0.001 0.000 0.261 114 L C 0.563 177.436 176.870 0.003 0.000 1.179 114 L CA -0.641 54.191 54.840 -0.015 0.000 0.813 114 L CB 0.491 42.523 42.059 -0.045 0.000 1.110 114 L HN 0.585 nan 8.230 nan 0.000 0.466 115 E N 1.535 121.766 120.200 0.053 0.000 2.408 115 E HA -0.051 4.299 4.350 -0.001 0.000 0.259 115 E C -0.120 176.424 176.600 -0.093 0.000 1.110 115 E CA -0.253 56.145 56.400 -0.003 0.000 0.929 115 E CB 0.362 30.113 29.700 0.086 0.000 0.971 115 E HN 0.392 nan 8.360 nan 0.000 0.438 116 N N 2.166 120.645 118.700 -0.369 0.000 2.236 116 N HA -0.115 4.625 4.740 -0.001 0.000 0.274 116 N C 1.016 176.402 175.510 -0.205 0.000 1.339 116 N CA 0.680 53.467 53.050 -0.437 0.000 0.845 116 N CB 0.458 38.303 38.487 -1.071 0.000 1.091 116 N HN 0.408 nan 8.380 nan 0.000 0.489 117 V N 2.750 122.702 119.914 0.063 0.000 2.759 117 V HA -0.074 4.046 4.120 -0.001 0.000 0.256 117 V C 1.717 178.028 176.094 0.360 0.000 1.080 117 V CA 1.351 63.837 62.300 0.310 0.000 1.101 117 V CB -0.410 31.582 31.823 0.282 0.000 0.698 117 V HN 0.553 nan 8.190 nan 0.000 0.477 118 R N -0.907 119.715 120.500 0.204 0.000 2.319 118 R HA 0.225 4.564 4.340 -0.001 0.000 0.204 118 R C 1.506 177.988 176.300 0.304 0.000 0.954 118 R CA 0.274 56.505 56.100 0.218 0.000 1.066 118 R CB -0.223 30.179 30.300 0.171 0.000 0.991 118 R HN 0.458 nan 8.270 nan 0.000 0.486 119 F N -0.311 119.671 119.950 0.052 0.000 2.502 119 F HA -0.007 4.519 4.527 -0.001 0.000 0.298 119 F C 0.373 175.953 175.800 -0.366 0.000 1.111 119 F CA -0.047 57.844 58.000 -0.181 0.000 1.445 119 F CB -0.333 38.476 39.000 -0.318 0.000 1.081 119 F HN -0.102 nan 8.300 nan 0.000 0.558 120 Y N 1.101 121.537 120.300 0.228 0.000 2.331 120 Y HA 0.296 4.845 4.550 -0.003 0.000 0.338 120 Y C -1.286 174.647 175.900 0.056 0.000 0.992 120 Y CA -2.684 55.483 58.100 0.112 0.000 1.121 120 Y CB 0.610 39.120 38.460 0.084 0.000 1.184 120 Y HN -0.245 nan 8.280 nan 0.000 0.469 121 P HA -0.098 nan 4.420 nan 0.000 0.221 121 P C 1.357 178.689 177.300 0.053 0.000 1.150 121 P CA 1.401 64.541 63.100 0.066 0.000 0.800 121 P CB 0.243 31.964 31.700 0.035 0.000 0.787 122 G N 0.166 109.006 108.800 0.067 0.000 2.598 122 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.215 122 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.215 122 G C 1.562 176.467 174.900 0.009 0.000 1.131 122 G CA 0.350 45.456 45.100 0.010 0.000 0.785 122 G HN 0.258 nan 8.290 nan 0.000 0.539 123 E N 1.611 121.844 120.200 0.055 0.000 2.017 123 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 123 E C 2.188 178.723 176.600 -0.108 0.000 0.997 123 E CA 1.601 58.034 56.400 0.054 0.000 0.804 123 E CB -0.388 29.394 29.700 0.137 0.000 0.757 123 E HN 0.513 nan 8.360 nan 0.000 0.448 124 E N -0.269 119.778 120.200 -0.254 0.000 2.347 124 E HA -0.078 4.272 4.350 -0.001 0.000 0.196 124 E C 1.692 178.214 176.600 -0.130 0.000 1.008 124 E CA 0.688 56.790 56.400 -0.498 0.000 0.852 124 E CB 0.045 29.493 29.700 -0.421 0.000 0.783 124 E HN 0.202 nan 8.360 nan 0.000 0.505 125 K N 0.410 120.780 120.400 -0.050 0.000 2.426 125 K HA 0.025 4.344 4.320 -0.001 0.000 0.193 125 K C 0.326 176.938 176.600 0.019 0.000 1.028 125 K CA 0.046 56.332 56.287 -0.002 0.000 1.047 125 K CB 0.203 32.698 32.500 -0.008 0.000 0.821 125 K HN -0.055 nan 8.250 nan 0.000 0.513 126 N N 2.298 121.018 118.700 0.035 0.000 2.756 126 N HA -0.170 4.569 4.740 -0.001 0.000 0.248 126 N C -1.273 174.238 175.510 0.000 0.000 1.062 126 N CA 0.560 53.637 53.050 0.044 0.000 0.696 126 N CB -1.283 37.235 38.487 0.052 0.000 0.946 126 N HN 0.267 nan 8.380 nan 0.000 0.548 127 D N -0.009 120.380 120.400 -0.019 0.000 2.417 127 D HA 0.166 4.805 4.640 -0.001 0.000 0.250 127 D C -1.236 175.029 176.300 -0.058 0.000 1.166 127 D CA -1.709 52.266 54.000 -0.042 0.000 0.881 127 D CB 0.943 41.711 40.800 -0.053 0.000 1.164 127 D HN 0.180 nan 8.370 nan 0.000 0.467 128 P HA -0.121 nan 4.420 nan 0.000 0.218 128 P C 0.905 178.130 177.300 -0.125 0.000 1.148 128 P CA 0.853 63.939 63.100 -0.023 0.000 0.822 128 P CB 0.359 32.071 31.700 0.020 0.000 0.784 129 E N -0.652 119.466 120.200 -0.136 0.000 2.106 129 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 129 E C 1.922 178.369 176.600 -0.255 0.000 0.984 129 E CA 0.774 57.068 56.400 -0.178 0.000 0.806 129 E CB -1.041 28.582 29.700 -0.128 0.000 0.750 129 E HN 0.227 nan 8.360 nan 0.000 0.458 130 L N 0.623 121.683 121.223 -0.271 0.000 2.095 130 L HA 0.057 4.396 4.340 -0.001 0.000 0.204 130 L C 2.149 178.684 176.870 -0.558 0.000 1.080 130 L CA 1.678 56.238 54.840 -0.466 0.000 0.759 130 L CB -0.627 41.179 42.059 -0.422 0.000 0.914 130 L HN 0.035 nan 8.230 nan 0.000 0.439 131 A N -0.295 122.352 122.820 -0.288 0.000 1.908 131 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 131 A C 2.321 179.746 177.584 -0.266 0.000 1.181 131 A CA 2.154 54.109 52.037 -0.136 0.000 0.627 131 A CB -0.532 18.515 19.000 0.079 0.000 0.818 131 A HN 0.512 nan 8.150 nan 0.000 0.445 132 K N -0.432 119.691 120.400 -0.462 0.000 2.057 132 K HA -0.013 4.306 4.320 -0.001 0.000 0.206 132 K C 2.308 178.707 176.600 -0.336 0.000 1.050 132 K CA 1.043 56.983 56.287 -0.580 0.000 0.935 132 K CB -0.323 31.806 32.500 -0.619 0.000 0.715 132 K HN 0.442 nan 8.250 nan 0.000 0.439 133 A N 0.994 123.623 122.820 -0.318 0.000 1.933 133 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 133 A C 1.870 179.378 177.584 -0.126 0.000 1.175 133 A CA 1.303 53.191 52.037 -0.248 0.000 0.628 133 A CB -0.587 18.211 19.000 -0.336 0.000 0.814 133 A HN 0.142 nan 8.150 nan 0.000 0.444 134 F N 0.095 119.935 119.950 -0.184 0.000 2.113 134 F HA -0.027 4.500 4.527 0.000 0.000 0.297 134 F C 2.833 178.489 175.800 -0.240 0.000 1.103 134 F CA 0.421 58.298 58.000 -0.204 0.000 1.248 134 F CB -1.116 37.621 39.000 -0.439 0.000 0.999 134 F HN 0.260 nan 8.300 nan 0.000 0.475 135 A N -0.401 122.385 122.820 -0.057 0.000 1.972 135 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 135 A C 2.115 179.693 177.584 -0.011 0.000 1.169 135 A CA 1.586 53.582 52.037 -0.068 0.000 0.635 135 A CB -0.829 18.144 19.000 -0.044 0.000 0.810 135 A HN 0.420 nan 8.150 nan 0.000 0.446 136 E N -0.288 119.896 120.200 -0.026 0.000 2.204 136 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 136 E C 1.544 178.173 176.600 0.049 0.000 0.990 136 E CA 0.818 57.215 56.400 -0.004 0.000 0.821 136 E CB -0.221 29.466 29.700 -0.021 0.000 0.750 136 E HN 0.682 nan 8.360 nan 0.000 0.477 137 L N -0.286 120.999 121.223 0.102 0.000 2.478 137 L HA 0.088 4.428 4.340 -0.001 0.000 0.223 137 L C 0.877 177.838 176.870 0.151 0.000 1.140 137 L CA -0.045 54.882 54.840 0.145 0.000 0.842 137 L CB -0.085 42.120 42.059 0.244 0.000 0.953 137 L HN 0.016 nan 8.230 nan 0.000 0.452 138 A N -1.169 121.737 122.820 0.143 0.000 2.567 138 A HA 0.449 4.768 4.320 -0.001 0.000 0.289 138 A C -0.472 177.175 177.584 0.106 0.000 1.177 138 A CA -0.563 51.560 52.037 0.143 0.000 0.694 138 A CB 1.055 20.196 19.000 0.234 0.000 1.292 138 A HN -0.041 nan 8.150 nan 0.000 0.425 139 D N -1.051 119.410 120.400 0.101 0.000 2.380 139 D HA 0.248 4.888 4.640 -0.001 0.000 0.212 139 D C -0.252 176.102 176.300 0.090 0.000 1.021 139 D CA 0.886 54.935 54.000 0.081 0.000 0.884 139 D CB 0.767 41.606 40.800 0.066 0.000 1.001 139 D HN 0.263 nan 8.370 nan 0.000 0.506 140 L N -0.253 121.040 121.223 0.117 0.000 2.465 140 L HA 0.409 4.748 4.340 -0.001 0.000 0.257 140 L C -2.038 174.955 176.870 0.205 0.000 0.988 140 L CA -1.071 53.844 54.840 0.125 0.000 0.827 140 L CB 2.415 44.521 42.059 0.079 0.000 1.397 140 L HN -0.185 nan 8.230 nan 0.000 0.410 141 Y N 3.542 123.870 120.300 0.047 0.000 2.364 141 Y HA 0.781 5.331 4.550 -0.001 0.000 0.340 141 Y C -1.426 174.499 175.900 0.042 0.000 0.975 141 Y CA -0.894 57.246 58.100 0.068 0.000 1.089 141 Y CB 1.771 40.239 38.460 0.013 0.000 1.192 141 Y HN 0.384 nan 8.280 nan 0.000 0.454 142 V N 6.516 126.099 119.914 -0.552 0.000 2.487 142 V HA 0.319 4.438 4.120 -0.001 0.000 0.298 142 V C -0.763 174.847 176.094 -0.807 0.000 1.028 142 V CA -0.993 60.984 62.300 -0.538 0.000 0.860 142 V CB 1.594 33.240 31.823 -0.293 0.000 0.991 142 V HN 0.769 nan 8.190 nan 0.000 0.427 143 N N 3.033 121.352 118.700 -0.635 0.000 2.501 143 N HA 0.293 5.032 4.740 -0.001 0.000 0.245 143 N C -0.431 174.969 175.510 -0.184 0.000 0.974 143 N CA -0.189 52.633 53.050 -0.380 0.000 0.941 143 N CB 1.515 39.913 38.487 -0.148 0.000 1.122 143 N HN 0.676 nan 8.380 nan 0.000 0.507 144 D N 1.860 122.170 120.400 -0.149 0.000 2.593 144 D HA 0.316 4.955 4.640 -0.001 0.000 0.241 144 D C -0.760 175.526 176.300 -0.023 0.000 1.257 144 D CA -0.097 53.847 54.000 -0.093 0.000 0.828 144 D CB 0.212 40.931 40.800 -0.135 0.000 1.049 144 D HN 0.489 nan 8.370 nan 0.000 0.490 145 A N 0.525 123.354 122.820 0.015 0.000 2.923 145 A HA 0.243 4.562 4.320 -0.001 0.000 0.343 145 A C 0.571 178.225 177.584 0.117 0.000 1.199 145 A CA -0.619 51.454 52.037 0.061 0.000 0.878 145 A CB -0.673 18.356 19.000 0.049 0.000 1.104 145 A HN 0.244 nan 8.150 nan 0.000 0.483 146 F N 1.988 121.936 119.950 -0.003 0.000 2.161 146 F HA -0.057 4.470 4.527 -0.001 0.000 0.300 146 F C 1.952 177.749 175.800 -0.006 0.000 1.089 146 F CA 2.399 60.395 58.000 -0.007 0.000 1.282 146 F CB -0.052 38.926 39.000 -0.038 0.000 1.010 146 F HN 0.453 nan 8.300 nan 0.000 0.485 147 G N -0.808 107.989 108.800 -0.004 0.000 2.559 147 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.216 147 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.216 147 G C 1.407 176.265 174.900 -0.069 0.000 1.126 147 G CA 0.542 45.578 45.100 -0.107 0.000 0.778 147 G HN 0.584 nan 8.290 nan 0.000 0.543 148 A N -0.286 122.553 122.820 0.031 0.000 2.431 148 A HA 0.713 5.032 4.320 -0.001 0.000 0.239 148 A C 2.168 179.797 177.584 0.074 0.000 1.230 148 A CA 1.025 53.124 52.037 0.103 0.000 0.928 148 A CB 0.173 19.230 19.000 0.095 0.000 1.006 148 A HN 0.447 nan 8.150 nan 0.000 0.520 149 A N 0.145 122.972 122.820 0.011 0.000 2.167 149 A HA 0.003 4.322 4.320 -0.001 0.000 0.214 149 A C 1.576 179.160 177.584 0.001 0.000 1.151 149 A CA 1.199 53.227 52.037 -0.015 0.000 0.735 149 A CB -1.049 17.921 19.000 -0.049 0.000 0.802 149 A HN 0.900 nan 8.150 nan 0.000 0.467 150 H N -2.474 116.466 119.070 -0.218 0.000 2.551 150 H HA 0.277 4.832 4.556 -0.001 0.000 0.266 150 H C 0.385 175.618 175.328 -0.158 0.000 0.977 150 H CA -0.153 55.795 56.048 -0.165 0.000 1.163 150 H CB 0.147 29.813 29.762 -0.161 0.000 1.381 150 H HN 0.090 nan 8.280 nan 0.000 0.581 151 R N 1.158 121.359 120.500 -0.498 0.000 2.637 151 R HA 0.519 4.858 4.340 -0.001 0.000 0.291 151 R C -0.868 175.179 176.300 -0.423 0.000 0.963 151 R CA -0.624 55.143 56.100 -0.555 0.000 0.901 151 R CB 1.774 31.568 30.300 -0.844 0.000 1.160 151 R HN 0.297 nan 8.270 nan 0.000 0.457 152 A N 3.862 126.544 122.820 -0.230 0.000 2.527 152 A HA 0.309 4.628 4.320 -0.001 0.000 0.313 152 A C -0.507 177.115 177.584 0.063 0.000 1.410 152 A CA -0.162 51.834 52.037 -0.069 0.000 1.060 152 A CB -0.406 18.587 19.000 -0.010 0.000 1.137 152 A HN 0.725 nan 8.150 nan 0.000 0.542 153 H N 0.895 119.969 119.070 0.007 0.000 2.710 153 H HA 0.497 5.053 4.556 -0.001 0.000 0.361 153 H C 1.386 176.753 175.328 0.065 0.000 1.175 153 H CA -0.659 55.407 56.048 0.030 0.000 1.206 153 H CB 2.005 31.785 29.762 0.030 0.000 1.750 153 H HN 0.597 nan 8.280 nan 0.000 0.553 154 A N 0.949 123.900 122.820 0.219 0.000 1.917 154 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 154 A C 2.208 179.936 177.584 0.240 0.000 1.182 154 A CA 2.278 54.436 52.037 0.202 0.000 0.633 154 A CB -0.844 18.257 19.000 0.169 0.000 0.819 154 A HN 0.706 nan 8.150 nan 0.000 0.448 155 S N -1.327 114.540 115.700 0.278 0.000 2.527 155 S HA -0.033 4.436 4.470 -0.001 0.000 0.222 155 S C 1.487 176.182 174.600 0.159 0.000 0.985 155 S CA 1.399 59.673 58.200 0.123 0.000 0.921 155 S CB -0.586 62.683 63.200 0.115 0.000 0.772 155 S HN 0.804 nan 8.310 nan 0.000 0.529 156 T N -3.170 111.483 114.554 0.166 0.000 2.985 156 T HA 0.362 4.711 4.350 -0.001 0.000 0.254 156 T C 1.147 175.921 174.700 0.123 0.000 1.021 156 T CA 0.175 62.383 62.100 0.180 0.000 0.957 156 T CB 0.396 69.326 68.868 0.104 0.000 1.047 156 T HN 0.254 nan 8.240 nan 0.000 0.511 157 E N 0.419 120.656 120.200 0.062 0.000 3.297 157 E HA 0.210 4.559 4.350 -0.001 0.000 0.232 157 E C 2.035 178.692 176.600 0.094 0.000 1.143 157 E CA 0.916 57.356 56.400 0.066 0.000 1.741 157 E CB -0.258 29.488 29.700 0.077 0.000 1.925 157 E HN 0.333 nan 8.360 nan 0.000 0.924 158 G N 3.117 111.968 108.800 0.084 0.000 2.529 158 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.219 158 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.219 158 G C 1.659 176.650 174.900 0.151 0.000 1.177 158 G CA 1.267 46.427 45.100 0.100 0.000 0.773 158 G HN 0.347 nan 8.290 nan 0.000 0.573 159 I N 1.116 121.677 120.570 -0.015 0.000 2.335 159 I HA -0.130 4.039 4.170 -0.001 0.000 0.251 159 I C 2.859 178.836 176.117 -0.233 0.000 1.129 159 I CA 1.273 62.489 61.300 -0.141 0.000 1.402 159 I CB -0.064 37.611 38.000 -0.542 0.000 1.069 159 I HN 0.232 nan 8.210 nan 0.000 0.424 160 A N -0.607 122.011 122.820 -0.335 0.000 2.172 160 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 160 A C 1.905 179.315 177.584 -0.290 0.000 1.154 160 A CA 0.958 52.835 52.037 -0.266 0.000 0.701 160 A CB -0.889 18.011 19.000 -0.166 0.000 0.789 160 A HN 0.593 nan 8.150 nan 0.000 0.465 161 H N -2.597 116.265 119.070 -0.347 0.000 2.535 161 H HA 0.004 4.559 4.556 -0.001 0.000 0.273 161 H C 0.636 175.554 175.328 -0.683 0.000 0.983 161 H CA 1.272 56.993 56.048 -0.545 0.000 1.238 161 H CB 0.241 29.506 29.762 -0.828 0.000 1.412 161 H HN 0.730 nan 8.280 nan 0.000 0.562 162 Y N -0.375 119.925 120.300 -0.000 0.000 2.430 162 Y HA 0.311 4.861 4.550 0.000 0.000 0.248 162 Y C 0.505 176.387 175.900 -0.031 0.000 1.108 162 Y CA 0.059 58.148 58.100 -0.019 0.000 1.264 162 Y CB 1.021 39.460 38.460 -0.036 0.000 1.172 162 Y HN -0.106 nan 8.280 nan 0.000 0.520 163 L N 0.465 121.723 121.223 0.058 0.000 2.376 163 L HA 0.524 4.863 4.340 -0.001 0.000 0.258 163 L C -2.640 174.258 176.870 0.046 0.000 1.013 163 L CA -2.436 52.440 54.840 0.060 0.000 0.822 163 L CB 2.238 44.346 42.059 0.082 0.000 1.388 163 L HN -0.282 nan 8.230 nan 0.000 0.413 164 P HA 0.169 nan 4.420 nan 0.000 0.266 164 P C -1.246 176.115 177.300 0.102 0.000 1.195 164 P CA -0.115 63.014 63.100 0.048 0.000 0.768 164 P CB 0.681 32.406 31.700 0.041 0.000 0.838 165 A N 2.693 125.568 122.820 0.093 0.000 2.353 165 A HA 0.637 4.957 4.320 -0.001 0.000 0.299 165 A C -0.401 177.218 177.584 0.058 0.000 1.089 165 A CA -0.550 51.587 52.037 0.167 0.000 0.736 165 A CB 1.121 20.247 19.000 0.210 0.000 1.195 165 A HN 0.409 nan 8.150 nan 0.000 0.447 166 V N -0.611 119.293 119.914 -0.016 0.000 3.074 166 V HA 0.990 5.109 4.120 -0.001 0.000 0.314 166 V C 0.254 176.270 176.094 -0.129 0.000 1.117 166 V CA -0.567 61.694 62.300 -0.066 0.000 1.014 166 V CB 1.361 33.135 31.823 -0.082 0.000 1.057 166 V HN 1.761 nan 8.190 nan 0.000 0.438 167 A N 1.067 123.817 122.820 -0.116 0.000 2.316 167 A HA 0.861 5.180 4.320 -0.001 0.000 0.284 167 A C 0.613 178.067 177.584 -0.217 0.000 1.115 167 A CA 0.171 52.129 52.037 -0.132 0.000 0.812 167 A CB 0.469 19.425 19.000 -0.072 0.000 1.064 167 A HN 1.919 nan 8.150 nan 0.000 0.489 168 G N -0.543 108.117 108.800 -0.234 0.000 2.543 168 G HA2 0.449 4.408 3.960 -0.001 0.000 0.290 168 G HA3 0.449 4.408 3.960 -0.001 0.000 0.290 168 G C 0.184 174.941 174.900 -0.238 0.000 1.310 168 G CA -0.409 44.482 45.100 -0.350 0.000 1.025 168 G HN 0.467 nan 8.290 nan 0.000 0.502 169 F N -0.816 119.058 119.950 -0.125 0.000 2.234 169 F HA 0.076 4.603 4.527 -0.001 0.000 0.299 169 F C 2.483 178.233 175.800 -0.083 0.000 1.087 169 F CA 0.460 58.391 58.000 -0.114 0.000 1.340 169 F CB -0.528 38.407 39.000 -0.109 0.000 1.031 169 F HN 0.149 nan 8.300 nan 0.000 0.500 170 L N -1.047 120.237 121.223 0.100 0.000 2.044 170 L HA -0.211 4.128 4.340 -0.001 0.000 0.205 170 L C 2.490 179.356 176.870 -0.006 0.000 1.075 170 L CA 1.004 55.874 54.840 0.050 0.000 0.747 170 L CB -0.394 41.694 42.059 0.049 0.000 0.903 170 L HN 0.168 nan 8.230 nan 0.000 0.435 171 M N 0.345 119.944 119.600 -0.002 0.000 2.082 171 M HA -0.309 4.170 4.480 -0.001 0.000 0.258 171 M C 2.079 178.337 176.300 -0.070 0.000 1.069 171 M CA 2.134 57.432 55.300 -0.003 0.000 1.102 171 M CB -0.461 32.154 32.600 0.025 0.000 1.336 171 M HN 0.210 nan 8.290 nan 0.000 0.404 172 E N -0.347 119.830 120.200 -0.038 0.000 2.077 172 E HA -0.283 4.066 4.350 -0.001 0.000 0.193 172 E C 2.108 178.647 176.600 -0.102 0.000 0.989 172 E CA 1.610 57.983 56.400 -0.045 0.000 0.800 172 E CB -0.239 29.473 29.700 0.021 0.000 0.746 172 E HN 0.657 nan 8.360 nan 0.000 0.452 173 K N 0.172 120.514 120.400 -0.097 0.000 2.057 173 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 173 K C 2.092 178.500 176.600 -0.321 0.000 1.049 173 K CA 1.499 57.689 56.287 -0.162 0.000 0.931 173 K CB 0.083 32.539 32.500 -0.073 0.000 0.714 173 K HN 0.092 nan 8.250 nan 0.000 0.440 174 E N 0.880 120.862 120.200 -0.363 0.000 2.051 174 E HA -0.197 4.152 4.350 -0.001 0.000 0.192 174 E C 2.150 178.336 176.600 -0.690 0.000 0.991 174 E CA 1.135 57.139 56.400 -0.660 0.000 0.799 174 E CB -0.217 28.747 29.700 -1.228 0.000 0.748 174 E HN 0.382 nan 8.360 nan 0.000 0.449 175 L N 0.595 121.531 121.223 -0.478 0.000 2.083 175 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 175 L C 2.581 179.320 176.870 -0.219 0.000 1.083 175 L CA 1.101 55.753 54.840 -0.313 0.000 0.752 175 L CB -0.371 41.628 42.059 -0.101 0.000 0.899 175 L HN 0.083 nan 8.230 nan 0.000 0.433 176 E N 0.240 120.312 120.200 -0.213 0.000 2.047 176 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 176 E C 2.103 178.577 176.600 -0.210 0.000 0.987 176 E CA 1.225 57.523 56.400 -0.170 0.000 0.799 176 E CB -0.006 29.599 29.700 -0.158 0.000 0.752 176 E HN 0.178 nan 8.360 nan 0.000 0.449 177 V N 0.640 120.365 119.914 -0.315 0.000 2.283 177 V HA -0.213 3.906 4.120 -0.001 0.000 0.243 177 V C 2.425 178.379 176.094 -0.234 0.000 1.039 177 V CA 1.665 63.770 62.300 -0.324 0.000 1.016 177 V CB -0.555 30.931 31.823 -0.562 0.000 0.650 177 V HN 0.286 nan 8.190 nan 0.000 0.449 178 L N 0.506 121.557 121.223 -0.286 0.000 2.056 178 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 178 L C 2.724 179.652 176.870 0.097 0.000 1.078 178 L CA 1.715 56.459 54.840 -0.160 0.000 0.749 178 L CB -1.387 40.385 42.059 -0.480 0.000 0.901 178 L HN 0.469 nan 8.230 nan 0.000 0.433 179 G N 0.206 109.044 108.800 0.063 0.000 2.459 179 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.217 179 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.217 179 G C 1.708 176.653 174.900 0.076 0.000 1.183 179 G CA 0.854 46.088 45.100 0.223 0.000 0.776 179 G HN 0.255 nan 8.290 nan 0.000 0.552 180 K N 0.541 120.920 120.400 -0.035 0.000 2.097 180 K HA 0.050 4.369 4.320 -0.001 0.000 0.206 180 K C 2.811 179.333 176.600 -0.131 0.000 1.049 180 K CA 1.084 57.312 56.287 -0.098 0.000 0.933 180 K CB -0.255 32.141 32.500 -0.173 0.000 0.717 180 K HN 0.235 nan 8.250 nan 0.000 0.442 181 A N 1.098 123.844 122.820 -0.122 0.000 1.933 181 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 181 A C 2.029 179.564 177.584 -0.081 0.000 1.175 181 A CA 1.131 53.048 52.037 -0.201 0.000 0.628 181 A CB -0.379 18.555 19.000 -0.110 0.000 0.814 181 A HN 0.282 nan 8.150 nan 0.000 0.444 182 L N -0.260 121.006 121.223 0.073 0.000 2.209 182 L HA -0.068 4.271 4.340 -0.001 0.000 0.207 182 L C 2.885 179.794 176.870 0.065 0.000 1.094 182 L CA 1.403 56.315 54.840 0.119 0.000 0.790 182 L CB -0.262 41.876 42.059 0.131 0.000 0.932 182 L HN 0.597 nan 8.230 nan 0.000 0.447 183 S N -1.242 114.474 115.700 0.027 0.000 2.441 183 S HA -0.020 4.450 4.470 -0.001 0.000 0.224 183 S C 1.000 175.591 174.600 -0.014 0.000 1.043 183 S CA 0.383 58.589 58.200 0.009 0.000 0.948 183 S CB 0.022 63.230 63.200 0.012 0.000 0.810 183 S HN 0.372 nan 8.310 nan 0.000 0.504 184 N N 2.084 120.752 118.700 -0.053 0.000 2.673 184 N HA 0.408 5.147 4.740 -0.001 0.000 0.265 184 N C -3.179 172.252 175.510 -0.133 0.000 1.709 184 N CA -1.548 51.459 53.050 -0.072 0.000 0.792 184 N CB 1.393 39.840 38.487 -0.066 0.000 1.286 184 N HN 0.216 nan 8.380 nan 0.000 0.506 185 P HA 0.162 nan 4.420 nan 0.000 0.272 185 P C -0.671 176.502 177.300 -0.211 0.000 1.223 185 P CA 0.097 63.000 63.100 -0.327 0.000 0.784 185 P CB 1.023 32.377 31.700 -0.576 0.000 0.923 186 D N 2.357 122.613 120.400 -0.241 0.000 2.345 186 D HA 0.221 4.861 4.640 -0.001 0.000 0.247 186 D C 0.582 176.845 176.300 -0.062 0.000 1.108 186 D CA 0.240 54.160 54.000 -0.133 0.000 0.894 186 D CB 1.048 41.773 40.800 -0.125 0.000 1.203 186 D HN 0.240 nan 8.370 nan 0.000 0.430 187 R N 1.586 122.086 120.500 -0.001 0.000 2.740 187 R HA 0.448 4.787 4.340 -0.001 0.000 0.282 187 R C -2.451 173.878 176.300 0.050 0.000 0.969 187 R CA -1.736 54.400 56.100 0.061 0.000 0.918 187 R CB 1.572 31.911 30.300 0.065 0.000 1.175 187 R HN 0.143 nan 8.270 nan 0.000 0.464 188 P HA 0.021 nan 4.420 nan 0.000 0.271 188 P C -1.100 176.305 177.300 0.176 0.000 1.216 188 P CA -0.090 63.072 63.100 0.103 0.000 0.776 188 P CB 0.338 32.081 31.700 0.072 0.000 0.881 189 F N 3.188 123.141 119.950 0.004 0.000 2.388 189 F HA 0.427 4.953 4.527 -0.001 0.000 0.358 189 F C -0.593 175.204 175.800 -0.004 0.000 1.122 189 F CA -0.783 57.219 58.000 0.004 0.000 1.056 189 F CB 0.422 39.425 39.000 0.006 0.000 1.155 189 F HN 0.097 nan 8.300 nan 0.000 0.461 190 T N 5.960 120.637 114.554 0.204 0.000 2.807 190 T HA 0.781 5.130 4.350 -0.001 0.000 0.279 190 T C -0.553 174.081 174.700 -0.109 0.000 0.993 190 T CA -0.500 61.562 62.100 -0.064 0.000 0.970 190 T CB 1.313 70.149 68.868 -0.055 0.000 0.950 190 T HN 0.763 nan 8.240 nan 0.000 0.441 191 A N 3.431 126.095 122.820 -0.261 0.000 2.324 191 A HA 0.849 5.169 4.320 -0.001 0.000 0.330 191 A C -0.549 176.934 177.584 -0.168 0.000 1.165 191 A CA -0.761 51.173 52.037 -0.170 0.000 0.813 191 A CB 0.470 19.332 19.000 -0.231 0.000 1.197 191 A HN 0.865 nan 8.150 nan 0.000 0.484 192 I N 3.406 123.933 120.570 -0.072 0.000 2.410 192 I HA 0.335 4.504 4.170 -0.001 0.000 0.286 192 I C -1.036 175.121 176.117 0.067 0.000 1.009 192 I CA -0.439 60.787 61.300 -0.124 0.000 1.111 192 I CB 1.493 39.334 38.000 -0.264 0.000 1.262 192 I HN 0.366 nan 8.210 nan 0.000 0.443 193 I N 5.322 125.873 120.570 -0.032 0.000 2.410 193 I HA 0.560 4.729 4.170 -0.001 0.000 0.286 193 I C 0.559 176.704 176.117 0.048 0.000 1.009 193 I CA -0.071 61.245 61.300 0.026 0.000 1.111 193 I CB 1.086 39.050 38.000 -0.061 0.000 1.262 193 I HN 0.694 nan 8.210 nan 0.000 0.443 194 G N 3.160 112.044 108.800 0.139 0.000 3.252 194 G HA2 0.829 4.789 3.960 -0.001 0.000 0.181 194 G HA3 0.829 4.789 3.960 -0.001 0.000 0.181 194 G C -0.101 174.877 174.900 0.131 0.000 1.187 194 G CA -0.325 44.867 45.100 0.153 0.000 0.886 194 G HN 1.005 nan 8.290 nan 0.000 0.615 195 G N -2.072 106.819 108.800 0.151 0.000 2.610 195 G HA2 0.384 4.343 3.960 -0.001 0.000 0.304 195 G HA3 0.384 4.343 3.960 -0.001 0.000 0.304 195 G C 0.856 175.847 174.900 0.152 0.000 1.309 195 G CA 0.707 45.889 45.100 0.138 0.000 0.906 195 G HN 1.763 nan 8.290 nan 0.000 0.521 196 A N -0.682 122.223 122.820 0.142 0.000 1.862 196 A HA 0.477 4.796 4.320 -0.001 0.000 0.211 196 A C 1.192 178.858 177.584 0.137 0.000 1.220 196 A CA 1.942 54.064 52.037 0.142 0.000 0.616 196 A CB 0.002 19.073 19.000 0.119 0.000 0.878 196 A HN 0.603 nan 8.150 nan 0.000 0.453 197 K N -0.011 120.463 120.400 0.123 0.000 2.270 197 K HA 0.364 4.683 4.320 -0.001 0.000 0.255 197 K C 0.804 177.488 176.600 0.140 0.000 0.936 197 K CA 0.085 56.446 56.287 0.123 0.000 0.809 197 K CB 2.167 34.725 32.500 0.096 0.000 1.131 197 K HN 0.132 nan 8.250 nan 0.000 0.427 198 V N 1.773 121.784 119.914 0.161 0.000 2.515 198 V HA -0.205 3.914 4.120 -0.001 0.000 0.250 198 V C 2.116 178.311 176.094 0.168 0.000 1.058 198 V CA 1.685 64.109 62.300 0.205 0.000 1.064 198 V CB -0.359 31.606 31.823 0.237 0.000 0.675 198 V HN 0.861 nan 8.190 nan 0.000 0.461 199 K N -0.008 120.466 120.400 0.122 0.000 2.089 199 K HA -0.279 4.040 4.320 -0.001 0.000 0.210 199 K C 1.791 178.453 176.600 0.104 0.000 1.048 199 K CA 2.438 58.786 56.287 0.101 0.000 0.926 199 K CB -0.318 32.226 32.500 0.074 0.000 0.714 199 K HN 0.583 nan 8.250 nan 0.000 0.448 200 D N -0.065 120.396 120.400 0.101 0.000 2.269 200 D HA -0.069 4.571 4.640 -0.001 0.000 0.208 200 D C 1.019 177.376 176.300 0.096 0.000 0.963 200 D CA 0.915 54.969 54.000 0.091 0.000 0.864 200 D CB 0.262 41.113 40.800 0.085 0.000 0.936 200 D HN 0.115 nan 8.370 nan 0.000 0.505 201 K N 0.033 120.502 120.400 0.115 0.000 2.387 201 K HA 0.254 4.573 4.320 -0.001 0.000 0.203 201 K C 1.764 178.433 176.600 0.115 0.000 1.030 201 K CA -0.247 56.101 56.287 0.102 0.000 1.099 201 K CB 0.698 33.257 32.500 0.098 0.000 0.863 201 K HN 0.200 nan 8.250 nan 0.000 0.529 202 I N 0.704 121.378 120.570 0.174 0.000 2.151 202 I HA -0.281 3.888 4.170 -0.001 0.000 0.243 202 I C 2.225 178.448 176.117 0.177 0.000 1.080 202 I CA 1.936 63.393 61.300 0.262 0.000 1.339 202 I CB -0.524 37.633 38.000 0.262 0.000 1.039 202 I HN 0.236 nan 8.210 nan 0.000 0.409 203 G N 0.263 109.135 108.800 0.120 0.000 2.408 203 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.217 203 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.217 203 G C 1.686 176.612 174.900 0.044 0.000 1.150 203 G CA 0.843 45.995 45.100 0.086 0.000 0.776 203 G HN 0.264 nan 8.290 nan 0.000 0.542 204 V N 1.185 121.118 119.914 0.032 0.000 2.307 204 V HA -0.129 3.990 4.120 -0.001 0.000 0.245 204 V C 2.756 178.814 176.094 -0.061 0.000 1.045 204 V CA 1.476 63.782 62.300 0.010 0.000 1.024 204 V CB -0.447 31.393 31.823 0.028 0.000 0.651 204 V HN 0.369 nan 8.190 nan 0.000 0.449 205 I N 0.417 120.905 120.570 -0.137 0.000 2.226 205 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 205 I C 2.367 178.279 176.117 -0.342 0.000 1.100 205 I CA 1.945 63.057 61.300 -0.313 0.000 1.374 205 I CB -0.457 37.207 38.000 -0.561 0.000 1.057 205 I HN 0.348 nan 8.210 nan 0.000 0.413 206 D N 0.996 121.238 120.400 -0.263 0.000 2.106 206 D HA -0.261 4.378 4.640 -0.001 0.000 0.191 206 D C 1.981 178.277 176.300 -0.007 0.000 0.997 206 D CA 1.632 55.608 54.000 -0.041 0.000 0.834 206 D CB -0.189 40.715 40.800 0.174 0.000 0.956 206 D HN 0.232 nan 8.370 nan 0.000 0.448 207 N N -0.529 118.167 118.700 -0.006 0.000 2.171 207 N HA -0.093 4.646 4.740 -0.001 0.000 0.184 207 N C 2.065 177.571 175.510 -0.008 0.000 1.021 207 N CA 0.469 53.524 53.050 0.008 0.000 0.854 207 N CB -0.058 38.441 38.487 0.019 0.000 0.994 207 N HN 0.226 nan 8.380 nan 0.000 0.426 208 L N 1.066 122.263 121.223 -0.043 0.000 2.191 208 L HA -0.112 4.227 4.340 -0.001 0.000 0.212 208 L C 2.269 179.066 176.870 -0.120 0.000 1.103 208 L CA 0.515 55.303 54.840 -0.086 0.000 0.769 208 L CB -0.264 41.720 42.059 -0.125 0.000 0.908 208 L HN 0.275 nan 8.230 nan 0.000 0.438 209 L N -0.456 120.713 121.223 -0.090 0.000 2.275 209 L HA -0.154 4.185 4.340 -0.001 0.000 0.215 209 L C 2.338 179.199 176.870 -0.016 0.000 1.119 209 L CA 0.720 55.528 54.840 -0.053 0.000 0.790 209 L CB -0.268 41.783 42.059 -0.014 0.000 0.919 209 L HN 0.298 nan 8.230 nan 0.000 0.443 210 E N -0.102 120.097 120.200 -0.002 0.000 2.427 210 E HA -0.114 4.235 4.350 -0.001 0.000 0.196 210 E C 1.516 178.132 176.600 0.027 0.000 1.028 210 E CA 0.739 57.151 56.400 0.020 0.000 0.864 210 E CB 0.327 30.045 29.700 0.030 0.000 0.813 210 E HN 0.460 nan 8.360 nan 0.000 0.514 211 K N -0.179 120.228 120.400 0.011 0.000 2.443 211 K HA 0.073 4.393 4.320 -0.001 0.000 0.200 211 K C 0.830 177.439 176.600 0.014 0.000 1.278 211 K CA 0.123 56.450 56.287 0.067 0.000 0.925 211 K CB 0.983 33.587 32.500 0.173 0.000 1.225 211 K HN -0.018 nan 8.250 nan 0.000 0.514 212 V N -0.005 119.763 119.914 -0.242 0.000 3.133 212 V HA 0.142 4.261 4.120 -0.001 0.000 0.305 212 V C 0.386 176.400 176.094 -0.133 0.000 1.084 212 V CA -0.127 61.927 62.300 -0.410 0.000 1.089 212 V CB 1.134 32.558 31.823 -0.664 0.000 1.073 212 V HN 0.094 nan 8.190 nan 0.000 0.477 213 D N 0.782 121.136 120.400 -0.077 0.000 2.201 213 D HA 0.063 4.703 4.640 -0.001 0.000 0.209 213 D C 0.091 176.383 176.300 -0.015 0.000 0.961 213 D CA 1.115 55.113 54.000 -0.002 0.000 0.861 213 D CB 0.172 41.004 40.800 0.052 0.000 0.997 213 D HN 0.678 nan 8.370 nan 0.000 0.486 214 N N 0.608 119.276 118.700 -0.053 0.000 2.258 214 N HA 0.371 5.110 4.740 -0.001 0.000 0.299 214 N C -1.221 174.212 175.510 -0.128 0.000 1.047 214 N CA -0.526 52.518 53.050 -0.011 0.000 0.814 214 N CB 2.934 41.457 38.487 0.060 0.000 1.413 214 N HN -0.014 nan 8.380 nan 0.000 0.478 215 L N 2.365 123.496 121.223 -0.155 0.000 2.349 215 L HA 0.635 4.975 4.340 -0.001 0.000 0.278 215 L C -1.267 175.334 176.870 -0.448 0.000 0.996 215 L CA -0.402 54.240 54.840 -0.329 0.000 0.825 215 L CB 1.003 42.837 42.059 -0.375 0.000 1.243 215 L HN 0.484 nan 8.230 nan 0.000 0.412 216 I N 5.787 126.082 120.570 -0.458 0.000 2.404 216 I HA 0.444 4.613 4.170 -0.001 0.000 0.293 216 I C -0.623 175.165 176.117 -0.548 0.000 0.992 216 I CA -0.642 60.309 61.300 -0.582 0.000 1.149 216 I CB 1.798 39.324 38.000 -0.789 0.000 1.315 216 I HN 0.444 nan 8.210 nan 0.000 0.446 217 I N 4.205 124.469 120.570 -0.509 0.000 2.530 217 I HA 0.678 4.847 4.170 -0.001 0.000 0.297 217 I C 0.464 176.507 176.117 -0.123 0.000 1.011 217 I CA -0.082 61.005 61.300 -0.355 0.000 1.107 217 I CB 1.620 39.286 38.000 -0.556 0.000 1.285 217 I HN 0.731 nan 8.210 nan 0.000 0.436 218 G N 2.264 111.041 108.800 -0.038 0.000 2.815 218 G HA2 0.670 4.629 3.960 -0.001 0.000 0.305 218 G HA3 0.670 4.629 3.960 -0.001 0.000 0.305 218 G C -0.249 174.674 174.900 0.039 0.000 1.277 218 G CA -0.082 45.055 45.100 0.062 0.000 0.795 218 G HN 1.033 nan 8.290 nan 0.000 0.528 219 G N -1.383 107.482 108.800 0.109 0.000 2.645 219 G HA2 0.288 4.247 3.960 -0.001 0.000 0.239 219 G HA3 0.288 4.247 3.960 -0.001 0.000 0.239 219 G C 1.235 176.197 174.900 0.104 0.000 1.331 219 G CA 0.708 45.901 45.100 0.155 0.000 0.890 219 G HN 1.973 nan 8.290 nan 0.000 0.572 220 G N -0.690 108.221 108.800 0.186 0.000 2.572 220 G HA2 0.236 4.195 3.960 -0.001 0.000 0.216 220 G HA3 0.236 4.195 3.960 -0.001 0.000 0.216 220 G C 1.902 176.891 174.900 0.149 0.000 1.133 220 G CA 1.368 46.630 45.100 0.269 0.000 0.791 220 G HN 1.252 nan 8.290 nan 0.000 0.538 221 L N 0.837 122.125 121.223 0.107 0.000 2.043 221 L HA -0.072 4.267 4.340 -0.001 0.000 0.212 221 L C 3.064 180.043 176.870 0.182 0.000 1.075 221 L CA 1.907 56.846 54.840 0.165 0.000 0.752 221 L CB -0.204 41.948 42.059 0.155 0.000 0.891 221 L HN 0.241 nan 8.230 nan 0.000 0.432 222 A N -1.009 121.770 122.820 -0.068 0.000 2.024 222 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 222 A C 1.858 179.360 177.584 -0.136 0.000 1.164 222 A CA 1.659 53.614 52.037 -0.136 0.000 0.643 222 A CB -0.951 17.830 19.000 -0.364 0.000 0.806 222 A HN 0.643 nan 8.150 nan 0.000 0.451 223 Y N 0.292 120.745 120.300 0.255 0.000 2.373 223 Y HA -0.079 4.470 4.550 -0.001 0.000 0.293 223 Y C 2.733 178.752 175.900 0.198 0.000 1.129 223 Y CA 1.251 59.474 58.100 0.205 0.000 1.226 223 Y CB -1.243 37.306 38.460 0.148 0.000 1.000 223 Y HN 0.241 nan 8.280 nan 0.000 0.549 224 T N 0.052 114.763 114.554 0.263 0.000 2.821 224 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 224 T C 1.536 176.284 174.700 0.080 0.000 1.046 224 T CA 1.387 63.562 62.100 0.125 0.000 1.139 224 T CB -0.520 68.363 68.868 0.025 0.000 0.871 224 T HN 0.177 nan 8.240 nan 0.000 0.454 225 F N 0.847 120.875 119.950 0.131 0.000 2.206 225 F HA -0.008 4.519 4.527 -0.001 0.000 0.298 225 F C 2.470 178.356 175.800 0.144 0.000 1.090 225 F CA 0.312 58.395 58.000 0.139 0.000 1.323 225 F CB -0.913 38.207 39.000 0.199 0.000 1.028 225 F HN -0.047 nan 8.300 nan 0.000 0.492 226 V N 0.011 120.148 119.914 0.371 0.000 2.358 226 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 226 V C 2.418 178.682 176.094 0.282 0.000 1.047 226 V CA 1.945 64.455 62.300 0.351 0.000 1.035 226 V CB -0.537 31.511 31.823 0.374 0.000 0.658 226 V HN 0.179 nan 8.190 nan 0.000 0.452 227 K N 1.139 121.670 120.400 0.219 0.000 2.057 227 K HA -0.074 4.245 4.320 -0.001 0.000 0.207 227 K C 2.064 178.698 176.600 0.057 0.000 1.049 227 K CA 1.639 58.004 56.287 0.131 0.000 0.931 227 K CB -0.697 31.869 32.500 0.111 0.000 0.714 227 K HN 0.368 nan 8.250 nan 0.000 0.440 228 A N 0.552 123.397 122.820 0.042 0.000 1.986 228 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 228 A C 1.938 179.514 177.584 -0.012 0.000 1.171 228 A CA 1.515 53.544 52.037 -0.014 0.000 0.640 228 A CB -0.618 18.346 19.000 -0.060 0.000 0.811 228 A HN 0.349 nan 8.150 nan 0.000 0.451 229 L N -1.478 119.754 121.223 0.015 0.000 2.591 229 L HA 0.182 4.521 4.340 -0.001 0.000 0.228 229 L C 1.537 178.269 176.870 -0.230 0.000 1.133 229 L CA 0.527 55.337 54.840 -0.050 0.000 0.880 229 L CB -0.258 41.841 42.059 0.065 0.000 1.033 229 L HN 0.611 nan 8.230 nan 0.000 0.450 230 G N -0.374 108.313 108.800 -0.188 0.000 2.130 230 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.216 230 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.216 230 G C 0.024 174.767 174.900 -0.262 0.000 0.999 230 G CA -0.470 44.505 45.100 -0.209 0.000 0.686 230 G HN 0.407 nan 8.290 nan 0.000 0.515 231 H N 0.141 119.247 119.070 0.059 0.000 2.499 231 H HA 0.521 5.076 4.556 -0.001 0.000 0.340 231 H C -0.182 175.187 175.328 0.067 0.000 1.148 231 H CA -0.442 55.644 56.048 0.064 0.000 1.215 231 H CB 1.828 31.640 29.762 0.082 0.000 1.529 231 H HN 0.334 nan 8.280 nan 0.000 0.510 232 D N 1.013 121.527 120.400 0.189 0.000 2.341 232 D HA 0.106 4.745 4.640 -0.001 0.000 0.245 232 D C 0.824 177.197 176.300 0.121 0.000 1.106 232 D CA -0.444 53.628 54.000 0.119 0.000 0.905 232 D CB 1.079 41.927 40.800 0.080 0.000 1.202 232 D HN 0.314 nan 8.370 nan 0.000 0.426 233 V N 1.206 121.176 119.914 0.093 0.000 3.176 233 V HA 0.539 4.658 4.120 -0.001 0.000 0.332 233 V C 1.158 177.248 176.094 -0.008 0.000 1.414 233 V CA 0.477 62.807 62.300 0.050 0.000 1.133 233 V CB -0.472 31.418 31.823 0.112 0.000 1.088 233 V HN 0.833 nan 8.190 nan 0.000 0.473 234 G N 2.374 111.191 108.800 0.027 0.000 2.611 234 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.301 234 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.301 234 G C 0.528 175.443 174.900 0.024 0.000 1.233 234 G CA 0.764 45.886 45.100 0.038 0.000 0.993 234 G HN 0.557 nan 8.290 nan 0.000 0.553 235 K N 1.107 121.521 120.400 0.023 0.000 2.520 235 K HA 0.323 4.642 4.320 -0.001 0.000 0.205 235 K C 0.747 177.329 176.600 -0.030 0.000 1.035 235 K CA 0.279 56.568 56.287 0.003 0.000 1.188 235 K CB 0.250 32.754 32.500 0.008 0.000 0.894 235 K HN 0.334 nan 8.250 nan 0.000 0.497 236 S N 1.270 116.929 115.700 -0.068 0.000 2.593 236 S HA 0.100 4.569 4.470 -0.001 0.000 0.269 236 S C 0.196 174.799 174.600 0.006 0.000 1.334 236 S CA -0.694 57.435 58.200 -0.117 0.000 1.015 236 S CB 0.641 63.600 63.200 -0.402 0.000 0.912 236 S HN 0.137 nan 8.310 nan 0.000 0.541 237 L N 2.098 123.365 121.223 0.073 0.000 2.540 237 L HA 0.249 4.588 4.340 -0.001 0.000 0.276 237 L C -0.417 176.559 176.870 0.178 0.000 1.212 237 L CA 0.775 55.684 54.840 0.115 0.000 0.893 237 L CB -0.105 42.047 42.059 0.157 0.000 1.138 237 L HN 0.539 nan 8.230 nan 0.000 0.491 238 L N 4.037 125.332 121.223 0.121 0.000 2.472 238 L HA 0.471 4.810 4.340 -0.001 0.000 0.260 238 L C -1.091 175.823 176.870 0.073 0.000 0.963 238 L CA -0.184 54.727 54.840 0.117 0.000 0.829 238 L CB 2.236 44.353 42.059 0.098 0.000 1.348 238 L HN 0.633 nan 8.230 nan 0.000 0.408 239 E N 3.954 124.192 120.200 0.062 0.000 2.346 239 E HA 0.234 4.583 4.350 -0.001 0.000 0.239 239 E C -0.112 176.494 176.600 0.010 0.000 0.943 239 E CA -0.295 56.125 56.400 0.034 0.000 0.751 239 E CB 1.109 30.831 29.700 0.036 0.000 1.241 239 E HN 0.602 nan 8.360 nan 0.000 0.423 240 E N 1.757 121.962 120.200 0.009 0.000 2.160 240 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 240 E C 1.170 177.757 176.600 -0.021 0.000 0.991 240 E CA 1.134 57.531 56.400 -0.004 0.000 0.810 240 E CB 0.164 29.865 29.700 0.001 0.000 0.742 240 E HN 0.591 nan 8.360 nan 0.000 0.466 241 D N 0.179 120.568 120.400 -0.019 0.000 2.371 241 D HA -0.120 4.519 4.640 -0.001 0.000 0.221 241 D C 1.031 177.303 176.300 -0.048 0.000 0.986 241 D CA 0.549 54.532 54.000 -0.028 0.000 0.899 241 D CB 0.073 40.864 40.800 -0.016 0.000 0.902 241 D HN -0.014 nan 8.370 nan 0.000 0.530 242 K N 0.082 120.446 120.400 -0.060 0.000 2.414 242 K HA 0.280 4.599 4.320 -0.001 0.000 0.204 242 K C 1.758 178.266 176.600 -0.154 0.000 1.026 242 K CA -0.397 55.830 56.287 -0.099 0.000 1.108 242 K CB 0.574 33.029 32.500 -0.074 0.000 0.855 242 K HN 0.210 nan 8.250 nan 0.000 0.517 243 I N 1.169 121.664 120.570 -0.125 0.000 2.226 243 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 243 I C 1.564 177.580 176.117 -0.168 0.000 1.100 243 I CA 1.489 62.705 61.300 -0.140 0.000 1.374 243 I CB 0.191 38.141 38.000 -0.083 0.000 1.057 243 I HN 0.076 nan 8.210 nan 0.000 0.413 244 E N 0.120 120.231 120.200 -0.148 0.000 2.152 244 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 244 E C 1.869 178.334 176.600 -0.225 0.000 0.983 244 E CA 0.712 57.020 56.400 -0.153 0.000 0.818 244 E CB -0.258 29.370 29.700 -0.121 0.000 0.758 244 E HN 0.225 nan 8.360 nan 0.000 0.467 245 L N 0.538 121.595 121.223 -0.276 0.000 2.017 245 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 245 L C 2.045 178.572 176.870 -0.572 0.000 1.073 245 L CA 2.002 56.569 54.840 -0.454 0.000 0.745 245 L CB -1.008 40.817 42.059 -0.389 0.000 0.894 245 L HN 0.126 nan 8.230 nan 0.000 0.432 246 A N -0.508 122.037 122.820 -0.458 0.000 1.883 246 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 246 A C 2.291 179.730 177.584 -0.242 0.000 1.186 246 A CA 2.221 53.924 52.037 -0.556 0.000 0.624 246 A CB -0.547 17.889 19.000 -0.939 0.000 0.822 246 A HN 0.525 nan 8.150 nan 0.000 0.444 247 K N -0.175 120.104 120.400 -0.201 0.000 2.097 247 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 247 K C 2.321 178.860 176.600 -0.101 0.000 1.049 247 K CA 1.404 57.621 56.287 -0.117 0.000 0.933 247 K CB -0.238 32.199 32.500 -0.106 0.000 0.717 247 K HN 0.391 nan 8.250 nan 0.000 0.442 248 S N 0.774 116.375 115.700 -0.164 0.000 2.368 248 S HA -0.095 4.374 4.470 -0.001 0.000 0.225 248 S C 1.673 176.276 174.600 0.006 0.000 1.030 248 S CA 1.167 59.286 58.200 -0.133 0.000 0.999 248 S CB -0.262 62.801 63.200 -0.229 0.000 0.844 248 S HN 0.157 nan 8.310 nan 0.000 0.459 249 F N 1.777 121.746 119.950 0.033 0.000 2.134 249 F HA 0.014 4.540 4.527 -0.001 0.000 0.299 249 F C 2.286 178.110 175.800 0.040 0.000 1.097 249 F CA 0.566 58.635 58.000 0.115 0.000 1.264 249 F CB -0.972 38.206 39.000 0.297 0.000 1.001 249 F HN 0.188 nan 8.300 nan 0.000 0.479 250 M N -0.573 119.083 119.600 0.092 0.000 2.159 250 M HA -0.207 4.272 4.480 -0.001 0.000 0.263 250 M C 2.152 178.386 176.300 -0.111 0.000 1.063 250 M CA 1.754 56.902 55.300 -0.252 0.000 1.110 250 M CB -0.602 31.811 32.600 -0.312 0.000 1.374 250 M HN 0.171 nan 8.290 nan 0.000 0.411 251 E N 0.952 121.132 120.200 -0.033 0.000 2.072 251 E HA -0.193 4.157 4.350 -0.001 0.000 0.190 251 E C 2.027 178.639 176.600 0.020 0.000 0.982 251 E CA 1.090 57.480 56.400 -0.017 0.000 0.803 251 E CB 0.104 29.793 29.700 -0.019 0.000 0.755 251 E HN 0.342 nan 8.360 nan 0.000 0.453 252 K N 0.160 120.602 120.400 0.071 0.000 2.057 252 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 252 K C 2.054 178.704 176.600 0.083 0.000 1.049 252 K CA 1.189 57.534 56.287 0.097 0.000 0.931 252 K CB -0.215 32.388 32.500 0.172 0.000 0.714 252 K HN 0.177 nan 8.250 nan 0.000 0.440 253 A N 1.602 124.478 122.820 0.094 0.000 1.883 253 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 253 A C 1.972 179.584 177.584 0.046 0.000 1.186 253 A CA 1.795 53.889 52.037 0.096 0.000 0.624 253 A CB -0.435 18.674 19.000 0.183 0.000 0.822 253 A HN 0.317 nan 8.150 nan 0.000 0.444 254 K N -0.503 119.903 120.400 0.010 0.000 2.009 254 K HA -0.185 4.134 4.320 -0.001 0.000 0.210 254 K C 2.036 178.642 176.600 0.009 0.000 1.049 254 K CA 1.782 58.069 56.287 -0.001 0.000 0.929 254 K CB -0.257 32.232 32.500 -0.019 0.000 0.714 254 K HN 0.646 nan 8.250 nan 0.000 0.440 255 E N 0.642 120.850 120.200 0.014 0.000 2.085 255 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 255 E C 1.634 178.246 176.600 0.021 0.000 0.994 255 E CA 1.089 57.499 56.400 0.017 0.000 0.801 255 E CB 0.090 29.803 29.700 0.021 0.000 0.743 255 E HN 0.206 nan 8.360 nan 0.000 0.453 256 K N -0.541 119.876 120.400 0.028 0.000 2.459 256 K HA 0.056 4.376 4.320 -0.001 0.000 0.193 256 K C 1.135 177.749 176.600 0.024 0.000 1.030 256 K CA 0.750 57.053 56.287 0.028 0.000 1.026 256 K CB 0.706 33.225 32.500 0.032 0.000 0.809 256 K HN 0.277 nan 8.250 nan 0.000 0.504 257 G N 1.699 110.512 108.800 0.021 0.000 2.147 257 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.244 257 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.244 257 G C 0.122 175.034 174.900 0.020 0.000 1.005 257 G CA 0.081 45.192 45.100 0.018 0.000 0.713 257 G HN 0.133 nan 8.290 nan 0.000 0.515 258 V N 1.880 121.810 119.914 0.026 0.000 2.583 258 V HA 0.369 4.489 4.120 -0.001 0.000 0.287 258 V C 1.085 177.194 176.094 0.025 0.000 1.051 258 V CA -0.624 61.691 62.300 0.026 0.000 1.010 258 V CB 1.202 33.047 31.823 0.037 0.000 0.988 258 V HN 0.355 nan 8.190 nan 0.000 0.478 259 R N 3.822 124.323 120.500 0.001 0.000 2.267 259 R HA 0.287 4.626 4.340 -0.001 0.000 0.319 259 R C -0.855 175.362 176.300 -0.138 0.000 1.067 259 R CA -0.145 55.898 56.100 -0.094 0.000 0.936 259 R CB 0.533 30.787 30.300 -0.076 0.000 1.006 259 R HN 0.572 nan 8.270 nan 0.000 0.452 260 F N 3.778 123.510 119.950 -0.363 0.000 2.411 260 F HA 0.324 4.850 4.527 -0.001 0.000 0.352 260 F C -0.998 174.562 175.800 -0.400 0.000 1.123 260 F CA -0.857 56.980 58.000 -0.271 0.000 1.044 260 F CB 0.705 39.614 39.000 -0.151 0.000 1.135 260 F HN 0.355 nan 8.300 nan 0.000 0.461 261 Y N 6.679 126.821 120.300 -0.264 0.000 2.393 261 Y HA 0.622 5.172 4.550 -0.001 0.000 0.341 261 Y C 0.140 175.951 175.900 -0.148 0.000 0.988 261 Y CA -0.926 57.109 58.100 -0.108 0.000 1.078 261 Y CB 1.836 40.202 38.460 -0.158 0.000 1.203 261 Y HN 0.613 nan 8.280 nan 0.000 0.453 262 M N 1.384 121.130 119.600 0.244 0.000 2.664 262 M HA 0.757 5.236 4.480 -0.001 0.000 0.279 262 M C -3.173 173.284 176.300 0.262 0.000 1.275 262 M CA -2.284 53.139 55.300 0.205 0.000 0.829 262 M CB 2.264 34.968 32.600 0.173 0.000 1.727 262 M HN 0.180 nan 8.290 nan 0.000 0.459 263 P HA 0.061 nan 4.420 nan 0.000 0.266 263 P C 0.614 177.950 177.300 0.060 0.000 1.195 263 P CA -0.374 62.765 63.100 0.065 0.000 0.768 263 P CB 0.575 32.313 31.700 0.065 0.000 0.838 264 V N -1.253 118.662 119.914 0.001 0.000 3.565 264 V HA 0.222 4.341 4.120 -0.001 0.000 0.260 264 V C 0.169 176.258 176.094 -0.009 0.000 1.231 264 V CA 0.653 62.959 62.300 0.009 0.000 1.100 264 V CB -0.450 31.379 31.823 0.010 0.000 0.807 264 V HN 0.557 nan 8.190 nan 0.000 0.454 265 D N 0.400 120.792 120.400 -0.014 0.000 2.602 265 D HA 0.593 5.232 4.640 -0.001 0.000 0.236 265 D C -0.747 175.572 176.300 0.031 0.000 1.209 265 D CA -0.044 53.953 54.000 -0.004 0.000 0.831 265 D CB 2.254 43.040 40.800 -0.024 0.000 1.478 265 D HN 0.428 nan 8.370 nan 0.000 0.438 266 V N -2.722 117.225 119.914 0.054 0.000 3.147 266 V HA 0.748 4.867 4.120 -0.001 0.000 0.306 266 V C -0.900 175.250 176.094 0.095 0.000 1.209 266 V CA -1.023 61.340 62.300 0.105 0.000 1.023 266 V CB 1.688 33.609 31.823 0.162 0.000 1.059 266 V HN 0.486 nan 8.190 nan 0.000 0.435 267 V N 3.130 123.132 119.914 0.146 0.000 2.350 267 V HA 0.598 4.717 4.120 -0.001 0.000 0.276 267 V C 0.239 176.448 176.094 0.191 0.000 1.028 267 V CA -0.113 62.299 62.300 0.187 0.000 0.860 267 V CB 1.225 33.212 31.823 0.274 0.000 0.990 267 V HN 1.049 nan 8.190 nan 0.000 0.453 268 V N 2.696 122.734 119.914 0.207 0.000 2.732 268 V HA 1.041 5.160 4.120 -0.001 0.000 0.310 268 V C 0.047 176.433 176.094 0.487 0.000 1.053 268 V CA -0.688 61.775 62.300 0.272 0.000 0.957 268 V CB 1.635 33.606 31.823 0.245 0.000 1.018 268 V HN 0.964 nan 8.190 nan 0.000 0.452 269 A N 2.352 125.385 122.820 0.354 0.000 2.401 269 A HA 0.745 5.064 4.320 -0.001 0.000 0.310 269 A C 0.328 177.748 177.584 -0.273 0.000 1.075 269 A CA -0.036 52.096 52.037 0.159 0.000 0.746 269 A CB 1.692 20.702 19.000 0.016 0.000 1.277 269 A HN 1.065 nan 8.150 nan 0.000 0.425 270 D N 0.407 120.300 120.400 -0.845 0.000 2.355 270 D HA 0.072 4.712 4.640 -0.001 0.000 0.218 270 D C 0.452 176.451 176.300 -0.501 0.000 1.004 270 D CA 0.670 53.956 54.000 -1.191 0.000 0.880 270 D CB 0.152 40.077 40.800 -1.458 0.000 0.911 270 D HN 0.468 nan 8.370 nan 0.000 0.528 271 R N -1.491 118.855 120.500 -0.257 0.000 2.680 271 R HA 0.319 4.658 4.340 -0.001 0.000 0.269 271 R C -1.541 174.755 176.300 -0.005 0.000 1.026 271 R CA -0.821 55.224 56.100 -0.092 0.000 0.889 271 R CB 1.018 31.275 30.300 -0.072 0.000 1.241 271 R HN -0.086 nan 8.270 nan 0.000 0.463 272 F N 2.368 122.272 119.950 -0.077 0.000 2.652 272 F HA 0.551 5.077 4.527 -0.001 0.000 0.352 272 F C -0.492 175.318 175.800 0.016 0.000 1.259 272 F CA 0.158 58.126 58.000 -0.053 0.000 1.249 272 F CB 0.115 39.081 39.000 -0.058 0.000 1.628 272 F HN 0.564 nan 8.300 nan 0.000 0.654 273 A N 3.638 126.312 122.820 -0.244 0.000 2.599 273 A HA 0.255 4.574 4.320 -0.001 0.000 0.294 273 A C 0.336 177.933 177.584 0.021 0.000 1.055 273 A CA -0.761 51.210 52.037 -0.110 0.000 0.683 273 A CB 0.686 19.667 19.000 -0.031 0.000 1.278 273 A HN 0.392 nan 8.150 nan 0.000 0.412 274 N N 0.815 119.503 118.700 -0.020 0.000 2.223 274 N HA -0.160 4.579 4.740 -0.001 0.000 0.185 274 N C 0.918 176.380 175.510 -0.079 0.000 1.016 274 N CA 2.155 55.167 53.050 -0.062 0.000 0.863 274 N CB 0.172 38.608 38.487 -0.086 0.000 0.983 274 N HN 0.717 nan 8.380 nan 0.000 0.429 275 D N -1.056 119.321 120.400 -0.037 0.000 2.358 275 D HA 0.113 4.752 4.640 -0.001 0.000 0.224 275 D C 0.091 176.385 176.300 -0.011 0.000 1.123 275 D CA -0.262 53.719 54.000 -0.031 0.000 0.833 275 D CB -0.327 40.458 40.800 -0.026 0.000 0.946 275 D HN 0.193 nan 8.370 nan 0.000 0.505 276 A N 0.669 123.501 122.820 0.019 0.000 2.429 276 A HA 0.205 4.524 4.320 -0.001 0.000 0.242 276 A C 0.153 177.754 177.584 0.028 0.000 1.088 276 A CA -0.319 51.726 52.037 0.013 0.000 0.784 276 A CB -0.138 18.897 19.000 0.058 0.000 1.038 276 A HN 0.269 nan 8.150 nan 0.000 0.501 277 N N -0.188 118.496 118.700 -0.026 0.000 2.530 277 N HA 0.457 5.196 4.740 -0.001 0.000 0.273 277 N C 0.030 175.652 175.510 0.188 0.000 1.173 277 N CA 0.699 53.782 53.050 0.055 0.000 0.967 277 N CB 1.038 39.560 38.487 0.058 0.000 1.109 277 N HN 0.822 nan 8.380 nan 0.000 0.453 278 T N -1.569 113.155 114.554 0.285 0.000 2.883 278 T HA 0.712 5.062 4.350 -0.001 0.000 0.296 278 T C -1.134 173.766 174.700 0.333 0.000 1.117 278 T CA -1.035 61.309 62.100 0.407 0.000 1.006 278 T CB 1.952 71.010 68.868 0.317 0.000 1.191 278 T HN 0.598 nan 8.240 nan 0.000 0.508 279 K N -0.244 120.313 120.400 0.262 0.000 2.579 279 K HA 0.642 4.961 4.320 -0.001 0.000 0.284 279 K C -1.828 174.803 176.600 0.051 0.000 0.990 279 K CA -1.127 55.210 56.287 0.084 0.000 0.880 279 K CB 1.626 34.101 32.500 -0.041 0.000 1.488 279 K HN 0.410 nan 8.250 nan 0.000 0.425 280 V N 1.553 121.471 119.914 0.006 0.000 2.439 280 V HA 0.480 4.599 4.120 -0.001 0.000 0.282 280 V C -0.084 175.987 176.094 -0.039 0.000 1.039 280 V CA -0.530 61.769 62.300 -0.000 0.000 0.913 280 V CB 1.040 32.858 31.823 -0.008 0.000 0.983 280 V HN 0.625 nan 8.190 nan 0.000 0.460 281 V N 3.303 123.196 119.914 -0.036 0.000 3.078 281 V HA 0.774 4.893 4.120 -0.001 0.000 0.311 281 V C -2.785 173.286 176.094 -0.038 0.000 1.138 281 V CA -2.586 59.678 62.300 -0.060 0.000 1.007 281 V CB 2.236 33.999 31.823 -0.100 0.000 1.045 281 V HN 0.636 nan 8.190 nan 0.000 0.432 282 P HA 0.237 nan 4.420 nan 0.000 0.270 282 P C 0.744 178.017 177.300 -0.046 0.000 1.223 282 P CA -0.043 63.033 63.100 -0.041 0.000 0.785 282 P CB 0.932 32.605 31.700 -0.046 0.000 0.923 283 I N 1.318 121.860 120.570 -0.047 0.000 2.567 283 I HA -0.194 3.975 4.170 -0.001 0.000 0.257 283 I C 1.153 177.171 176.117 -0.165 0.000 1.184 283 I CA 1.559 62.829 61.300 -0.050 0.000 1.451 283 I CB -0.651 37.339 38.000 -0.016 0.000 1.089 283 I HN 0.294 nan 8.210 nan 0.000 0.441 284 D N 0.002 120.260 120.400 -0.237 0.000 2.370 284 D HA 0.202 4.841 4.640 -0.001 0.000 0.230 284 D C 0.733 176.974 176.300 -0.099 0.000 1.143 284 D CA 0.511 54.322 54.000 -0.316 0.000 0.834 284 D CB 0.004 40.596 40.800 -0.347 0.000 0.944 284 D HN 0.277 nan 8.370 nan 0.000 0.504 285 A N 0.611 123.387 122.820 -0.074 0.000 2.843 285 A HA 0.324 4.644 4.320 -0.001 0.000 0.248 285 A C 0.007 177.550 177.584 -0.068 0.000 0.904 285 A CA -0.594 51.410 52.037 -0.055 0.000 1.091 285 A CB -0.381 18.582 19.000 -0.062 0.000 1.208 285 A HN 0.182 nan 8.150 nan 0.000 0.476 286 I N 2.066 122.610 120.570 -0.044 0.000 2.517 286 I HA 0.160 4.329 4.170 -0.001 0.000 0.285 286 I C -2.028 174.060 176.117 -0.048 0.000 1.106 286 I CA -1.568 59.703 61.300 -0.048 0.000 1.402 286 I CB 0.942 38.928 38.000 -0.023 0.000 1.399 286 I HN 0.191 nan 8.210 nan 0.000 0.535 287 P HA -0.051 nan 4.420 nan 0.000 0.264 287 P C 0.381 177.711 177.300 0.050 0.000 1.183 287 P CA 0.032 63.075 63.100 -0.095 0.000 0.763 287 P CB 0.788 32.274 31.700 -0.356 0.000 0.807 288 A N 3.407 126.264 122.820 0.063 0.000 2.024 288 A HA -0.170 4.149 4.320 -0.001 0.000 0.220 288 A C 1.168 178.824 177.584 0.119 0.000 1.164 288 A CA 1.882 53.966 52.037 0.079 0.000 0.643 288 A CB -0.775 18.262 19.000 0.061 0.000 0.806 288 A HN 0.643 nan 8.150 nan 0.000 0.451 289 D N -3.260 117.263 120.400 0.204 0.000 2.538 289 D HA 0.209 4.848 4.640 -0.001 0.000 0.231 289 D C -0.379 176.092 176.300 0.285 0.000 1.229 289 D CA -0.457 53.663 54.000 0.200 0.000 0.828 289 D CB -0.314 40.579 40.800 0.154 0.000 1.035 289 D HN 0.413 nan 8.370 nan 0.000 0.495 290 W N 0.514 121.807 121.300 -0.012 0.000 2.762 290 W HA 0.633 5.292 4.660 -0.001 0.000 0.355 290 W C -0.056 176.437 176.519 -0.045 0.000 1.124 290 W CA -0.884 56.452 57.345 -0.016 0.000 1.141 290 W CB 1.547 31.000 29.460 -0.012 0.000 1.432 290 W HN -0.353 nan 8.180 nan 0.000 0.586 291 S N 0.816 116.615 115.700 0.164 0.000 2.482 291 S HA 0.746 5.215 4.470 -0.001 0.000 0.303 291 S C -0.588 173.998 174.600 -0.023 0.000 1.091 291 S CA -0.808 57.405 58.200 0.022 0.000 1.057 291 S CB 1.464 64.668 63.200 0.007 0.000 1.031 291 S HN 0.500 nan 8.310 nan 0.000 0.485 292 A N 2.777 125.484 122.820 -0.187 0.000 2.302 292 A HA 0.578 4.897 4.320 -0.001 0.000 0.295 292 A C 0.397 177.925 177.584 -0.094 0.000 1.235 292 A CA -0.480 51.448 52.037 -0.183 0.000 0.876 292 A CB -0.299 18.408 19.000 -0.488 0.000 1.133 292 A HN 0.934 nan 8.150 nan 0.000 0.533 293 L N 1.017 122.213 121.223 -0.046 0.000 2.766 293 L HA 0.315 4.654 4.340 -0.001 0.000 0.242 293 L C -0.023 176.934 176.870 0.145 0.000 1.136 293 L CA 0.180 54.975 54.840 -0.074 0.000 0.933 293 L CB 0.283 41.922 42.059 -0.699 0.000 1.241 293 L HN 0.693 nan 8.230 nan 0.000 0.522 294 D N -0.109 120.436 120.400 0.241 0.000 2.653 294 D HA 0.295 4.934 4.640 -0.001 0.000 0.258 294 D C -0.844 175.602 176.300 0.244 0.000 1.252 294 D CA -0.547 53.629 54.000 0.292 0.000 0.777 294 D CB 1.897 42.916 40.800 0.365 0.000 1.339 294 D HN 0.044 nan 8.370 nan 0.000 0.422 295 I N -0.548 120.134 120.570 0.187 0.000 2.638 295 I HA 0.719 4.888 4.170 -0.001 0.000 0.286 295 I C 0.834 176.984 176.117 0.054 0.000 1.088 295 I CA -0.370 60.984 61.300 0.091 0.000 1.397 295 I CB 1.013 39.009 38.000 -0.007 0.000 1.414 295 I HN 0.243 nan 8.210 nan 0.000 0.566 296 G N 3.753 112.557 108.800 0.007 0.000 2.543 296 G HA2 0.441 4.401 3.960 -0.001 0.000 0.290 296 G HA3 0.441 4.401 3.960 -0.001 0.000 0.290 296 G C -1.784 173.082 174.900 -0.057 0.000 1.310 296 G CA -1.144 43.953 45.100 -0.005 0.000 1.025 296 G HN 0.577 nan 8.290 nan 0.000 0.502 297 P HA -0.069 nan 4.420 nan 0.000 0.216 297 P C 1.409 178.658 177.300 -0.084 0.000 1.153 297 P CA 1.409 64.469 63.100 -0.065 0.000 0.848 297 P CB 0.215 31.882 31.700 -0.055 0.000 0.787 298 K N -0.849 119.502 120.400 -0.081 0.000 2.148 298 K HA -0.028 4.291 4.320 -0.001 0.000 0.204 298 K C 2.123 178.637 176.600 -0.144 0.000 1.050 298 K CA 1.506 57.742 56.287 -0.086 0.000 0.942 298 K CB -0.691 31.773 32.500 -0.060 0.000 0.724 298 K HN 0.137 nan 8.250 nan 0.000 0.446 299 T N 1.004 115.430 114.554 -0.213 0.000 2.821 299 T HA -0.073 4.277 4.350 -0.001 0.000 0.267 299 T C 1.787 176.166 174.700 -0.535 0.000 1.046 299 T CA 1.017 62.846 62.100 -0.452 0.000 1.139 299 T CB -0.068 68.488 68.868 -0.520 0.000 0.871 299 T HN 0.221 nan 8.240 nan 0.000 0.454 300 R N 0.908 121.225 120.500 -0.304 0.000 2.105 300 R HA -0.067 4.272 4.340 -0.001 0.000 0.239 300 R C 2.543 178.759 176.300 -0.140 0.000 1.135 300 R CA 1.361 57.340 56.100 -0.203 0.000 0.967 300 R CB -0.179 30.054 30.300 -0.112 0.000 0.861 300 R HN 0.499 nan 8.270 nan 0.000 0.442 301 E N 0.846 120.972 120.200 -0.122 0.000 2.077 301 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 301 E C 1.982 178.544 176.600 -0.063 0.000 0.989 301 E CA 0.755 57.109 56.400 -0.078 0.000 0.800 301 E CB 0.035 29.698 29.700 -0.062 0.000 0.746 301 E HN 0.264 nan 8.360 nan 0.000 0.452 302 L N 0.169 121.346 121.223 -0.076 0.000 1.994 302 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 302 L C 2.325 179.211 176.870 0.026 0.000 1.071 302 L CA 1.420 56.245 54.840 -0.025 0.000 0.745 302 L CB -0.402 41.656 42.059 -0.002 0.000 0.892 302 L HN 0.275 nan 8.230 nan 0.000 0.431 303 Y N 0.241 120.427 120.300 -0.190 0.000 2.145 303 Y HA -0.259 4.290 4.550 -0.001 0.000 0.286 303 Y C 2.850 178.615 175.900 -0.226 0.000 1.145 303 Y CA 1.342 59.291 58.100 -0.253 0.000 1.148 303 Y CB -1.113 37.212 38.460 -0.225 0.000 0.981 303 Y HN 0.277 nan 8.280 nan 0.000 0.507 304 R N 0.673 121.170 120.500 -0.007 0.000 2.103 304 R HA -0.189 4.150 4.340 -0.001 0.000 0.242 304 R C 1.517 177.776 176.300 -0.069 0.000 1.142 304 R CA 2.068 58.133 56.100 -0.058 0.000 0.960 304 R CB -0.273 29.995 30.300 -0.055 0.000 0.858 304 R HN 0.265 nan 8.270 nan 0.000 0.439 305 D N 0.019 120.379 120.400 -0.067 0.000 2.117 305 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 305 D C 1.994 178.233 176.300 -0.102 0.000 0.987 305 D CA 1.281 55.241 54.000 -0.068 0.000 0.829 305 D CB -0.204 40.565 40.800 -0.052 0.000 0.961 305 D HN 0.131 nan 8.370 nan 0.000 0.460 306 V N 1.178 120.986 119.914 -0.176 0.000 2.427 306 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 306 V C 2.535 178.535 176.094 -0.156 0.000 1.051 306 V CA 0.926 63.086 62.300 -0.234 0.000 1.048 306 V CB -0.315 31.201 31.823 -0.512 0.000 0.666 306 V HN 0.176 nan 8.190 nan 0.000 0.456 307 I N -0.259 120.223 120.570 -0.148 0.000 2.179 307 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 307 I C 2.751 178.831 176.117 -0.061 0.000 1.088 307 I CA 1.636 62.872 61.300 -0.107 0.000 1.357 307 I CB -0.370 37.559 38.000 -0.118 0.000 1.051 307 I HN 0.208 nan 8.210 nan 0.000 0.409 308 R N 0.615 121.081 120.500 -0.057 0.000 2.152 308 R HA -0.150 4.189 4.340 -0.001 0.000 0.232 308 R C 1.293 177.580 176.300 -0.022 0.000 1.117 308 R CA 1.055 57.134 56.100 -0.035 0.000 0.981 308 R CB -0.165 30.115 30.300 -0.033 0.000 0.870 308 R HN 0.493 nan 8.270 nan 0.000 0.451 309 E N -0.163 120.021 120.200 -0.027 0.000 2.444 309 E HA 0.102 4.451 4.350 -0.001 0.000 0.191 309 E C -0.423 176.178 176.600 0.003 0.000 1.041 309 E CA -0.155 56.239 56.400 -0.009 0.000 0.883 309 E CB 0.877 30.571 29.700 -0.009 0.000 1.024 309 E HN 0.053 nan 8.360 nan 0.000 0.470 310 S N 0.474 116.176 115.700 0.004 0.000 2.578 310 S HA 0.281 4.750 4.470 -0.001 0.000 0.301 310 S C 0.555 175.182 174.600 0.045 0.000 1.091 310 S CA -0.749 57.471 58.200 0.033 0.000 1.032 310 S CB 1.818 65.041 63.200 0.038 0.000 1.064 310 S HN -0.088 nan 8.310 nan 0.000 0.508 311 K N 0.287 120.722 120.400 0.059 0.000 2.242 311 K HA 0.366 4.685 4.320 -0.001 0.000 0.200 311 K C -0.110 176.536 176.600 0.076 0.000 1.050 311 K CA 0.349 56.667 56.287 0.052 0.000 0.981 311 K CB -0.070 32.445 32.500 0.026 0.000 0.795 311 K HN 0.462 nan 8.250 nan 0.000 0.477 312 L N -0.028 121.249 121.223 0.089 0.000 2.408 312 L HA 0.530 4.869 4.340 -0.001 0.000 0.268 312 L C -1.530 175.470 176.870 0.217 0.000 0.986 312 L CA -0.833 54.071 54.840 0.108 0.000 0.820 312 L CB 2.259 44.249 42.059 -0.114 0.000 1.303 312 L HN -0.244 nan 8.230 nan 0.000 0.411 313 V N 5.187 125.233 119.914 0.219 0.000 2.577 313 V HA 0.566 4.685 4.120 -0.001 0.000 0.303 313 V C -0.778 175.480 176.094 0.272 0.000 1.042 313 V CA -0.674 61.762 62.300 0.227 0.000 0.872 313 V CB 2.130 34.018 31.823 0.107 0.000 0.998 313 V HN 0.531 nan 8.190 nan 0.000 0.423 314 V N 4.355 124.467 119.914 0.330 0.000 2.384 314 V HA 0.479 4.599 4.120 -0.001 0.000 0.287 314 V C -1.026 175.239 176.094 0.284 0.000 1.020 314 V CA -0.483 62.002 62.300 0.308 0.000 0.850 314 V CB 1.720 33.764 31.823 0.368 0.000 0.987 314 V HN 0.885 nan 8.190 nan 0.000 0.436 315 W N 6.904 128.228 121.300 0.040 0.000 2.538 315 W HA 0.523 5.183 4.660 -0.001 0.000 0.322 315 W C -0.662 175.855 176.519 -0.004 0.000 1.028 315 W CA -1.336 56.007 57.345 -0.004 0.000 1.228 315 W CB 1.226 30.677 29.460 -0.016 0.000 1.356 315 W HN 0.597 nan 8.180 nan 0.000 0.452 316 N N 4.714 123.470 118.700 0.092 0.000 2.461 316 N HA 0.534 5.273 4.740 -0.001 0.000 0.284 316 N C -0.557 174.903 175.510 -0.084 0.000 1.049 316 N CA 0.125 53.086 53.050 -0.149 0.000 0.889 316 N CB 1.499 39.968 38.487 -0.030 0.000 1.365 316 N HN 0.855 nan 8.380 nan 0.000 0.499 317 G N 2.999 111.637 108.800 -0.270 0.000 3.225 317 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.686 317 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.686 317 G C -3.240 171.765 174.900 0.174 0.000 1.105 317 G CA -1.090 43.989 45.100 -0.034 0.000 0.831 317 G HN 0.439 nan 8.290 nan 0.000 0.578 318 P HA 0.181 nan 4.420 nan 0.000 0.267 318 P C 1.264 178.762 177.300 0.331 0.000 1.200 318 P CA -0.291 62.953 63.100 0.241 0.000 0.772 318 P CB 0.463 32.248 31.700 0.141 0.000 0.855 319 M N 0.531 120.346 119.600 0.359 0.000 2.558 319 M HA 0.183 4.663 4.480 -0.001 0.000 0.255 319 M C 1.061 177.528 176.300 0.278 0.000 1.113 319 M CA 0.853 56.322 55.300 0.281 0.000 1.097 319 M CB -0.962 31.778 32.600 0.233 0.000 1.426 319 M HN 0.521 nan 8.290 nan 0.000 0.488 320 G N -0.879 108.120 108.800 0.332 0.000 2.619 320 G HA2 0.412 4.371 3.960 -0.001 0.000 0.305 320 G HA3 0.412 4.371 3.960 -0.001 0.000 0.305 320 G C -1.315 173.825 174.900 0.399 0.000 1.330 320 G CA -0.671 44.635 45.100 0.344 0.000 0.789 320 G HN -0.154 nan 8.290 nan 0.000 0.487 321 V N 2.382 122.511 119.914 0.359 0.000 2.149 321 V HA 0.132 4.252 4.120 -0.001 0.000 0.245 321 V C 1.315 177.599 176.094 0.316 0.000 1.349 321 V CA 0.117 62.609 62.300 0.319 0.000 1.289 321 V CB -1.194 30.770 31.823 0.234 0.000 1.401 321 V HN 0.621 nan 8.190 nan 0.000 0.501 322 F N 1.590 121.680 119.950 0.234 0.000 2.546 322 F HA 0.004 4.530 4.527 -0.001 0.000 0.298 322 F C 1.540 177.437 175.800 0.160 0.000 1.120 322 F CA 0.734 58.868 58.000 0.224 0.000 1.456 322 F CB -0.369 38.793 39.000 0.271 0.000 1.088 322 F HN 0.375 nan 8.300 nan 0.000 0.572 323 E N 0.873 120.630 120.200 -0.737 0.000 2.204 323 E HA -0.044 4.305 4.350 -0.001 0.000 0.195 323 E C 0.547 177.025 176.600 -0.203 0.000 0.990 323 E CA 0.928 56.986 56.400 -0.569 0.000 0.821 323 E CB -0.147 29.324 29.700 -0.381 0.000 0.750 323 E HN 0.459 nan 8.360 nan 0.000 0.477 324 M N 0.786 120.349 119.600 -0.062 0.000 2.180 324 M HA 0.126 4.605 4.480 -0.001 0.000 0.350 324 M C -0.061 176.212 176.300 -0.045 0.000 1.125 324 M CA -0.445 54.846 55.300 -0.015 0.000 1.031 324 M CB 1.650 34.323 32.600 0.122 0.000 1.623 324 M HN -0.180 nan 8.290 nan 0.000 0.451 325 D N 2.461 122.807 120.400 -0.090 0.000 2.149 325 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 325 D C 1.853 178.033 176.300 -0.199 0.000 0.990 325 D CA 1.482 55.418 54.000 -0.108 0.000 0.839 325 D CB 0.082 40.832 40.800 -0.082 0.000 0.948 325 D HN 0.772 nan 8.370 nan 0.000 0.460 326 A N -0.390 122.198 122.820 -0.386 0.000 2.070 326 A HA -0.099 4.221 4.320 -0.001 0.000 0.220 326 A C 0.999 178.186 177.584 -0.662 0.000 1.159 326 A CA 0.798 52.466 52.037 -0.616 0.000 0.656 326 A CB -0.451 17.856 19.000 -1.155 0.000 0.800 326 A HN 0.198 nan 8.150 nan 0.000 0.453 327 F N -1.720 118.290 119.950 0.099 0.000 2.708 327 F HA 0.500 5.026 4.527 -0.001 0.000 0.300 327 F C 1.641 177.534 175.800 0.155 0.000 1.118 327 F CA -0.271 57.811 58.000 0.137 0.000 1.307 327 F CB -0.084 38.973 39.000 0.094 0.000 0.986 327 F HN 0.170 nan 8.300 nan 0.000 0.522 328 A N -1.280 121.610 122.820 0.117 0.000 2.252 328 A HA 0.067 4.386 4.320 -0.001 0.000 0.213 328 A C 1.846 179.403 177.584 -0.044 0.000 1.188 328 A CA 0.219 52.345 52.037 0.147 0.000 0.863 328 A CB -0.675 18.405 19.000 0.132 0.000 0.893 328 A HN 0.357 nan 8.150 nan 0.000 0.495 329 H N 0.034 119.140 119.070 0.060 0.000 2.387 329 H HA -0.150 4.406 4.556 -0.001 0.000 0.299 329 H C 2.351 177.670 175.328 -0.015 0.000 1.099 329 H CA 1.634 57.668 56.048 -0.023 0.000 1.315 329 H CB -0.353 29.395 29.762 -0.023 0.000 1.380 329 H HN 0.512 nan 8.280 nan 0.000 0.513 330 G N 0.164 109.064 108.800 0.168 0.000 2.402 330 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 330 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 330 G C 1.809 176.768 174.900 0.099 0.000 1.162 330 G CA 1.205 46.373 45.100 0.113 0.000 0.777 330 G HN 0.332 nan 8.290 nan 0.000 0.539 331 T N 0.412 115.076 114.554 0.183 0.000 2.737 331 T HA -0.076 4.273 4.350 -0.001 0.000 0.265 331 T C 2.226 177.033 174.700 0.179 0.000 1.038 331 T CA 1.512 63.786 62.100 0.291 0.000 1.144 331 T CB -0.142 68.993 68.868 0.445 0.000 0.866 331 T HN 0.397 nan 8.240 nan 0.000 0.434 332 K N 1.186 121.485 120.400 -0.170 0.000 2.063 332 K HA -0.059 4.261 4.320 -0.001 0.000 0.208 332 K C 2.454 178.917 176.600 -0.228 0.000 1.048 332 K CA 1.284 57.219 56.287 -0.586 0.000 0.928 332 K CB -0.332 31.642 32.500 -0.877 0.000 0.713 332 K HN 0.275 nan 8.250 nan 0.000 0.442 333 A N 1.219 123.962 122.820 -0.129 0.000 1.933 333 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 333 A C 1.972 179.489 177.584 -0.113 0.000 1.175 333 A CA 1.262 53.244 52.037 -0.093 0.000 0.628 333 A CB -0.422 18.542 19.000 -0.061 0.000 0.814 333 A HN 0.296 nan 8.150 nan 0.000 0.444 334 I N -0.033 120.442 120.570 -0.158 0.000 2.252 334 I HA -0.173 3.997 4.170 -0.001 0.000 0.245 334 I C 2.909 178.861 176.117 -0.275 0.000 1.102 334 I CA 1.192 62.290 61.300 -0.336 0.000 1.385 334 I CB -1.700 35.852 38.000 -0.747 0.000 1.064 334 I HN 0.343 nan 8.210 nan 0.000 0.414 335 A N 0.714 123.489 122.820 -0.074 0.000 1.877 335 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 335 A C 2.240 179.856 177.584 0.053 0.000 1.186 335 A CA 1.602 53.731 52.037 0.153 0.000 0.620 335 A CB -0.637 18.602 19.000 0.399 0.000 0.822 335 A HN 0.501 nan 8.150 nan 0.000 0.443 336 E N -0.182 120.015 120.200 -0.005 0.000 2.106 336 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 336 E C 2.289 178.870 176.600 -0.033 0.000 0.984 336 E CA 0.826 57.215 56.400 -0.018 0.000 0.806 336 E CB -0.307 29.367 29.700 -0.044 0.000 0.750 336 E HN 0.615 nan 8.360 nan 0.000 0.458 337 A N 1.409 124.192 122.820 -0.061 0.000 1.902 337 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 337 A C 2.207 179.758 177.584 -0.054 0.000 1.181 337 A CA 1.076 53.074 52.037 -0.065 0.000 0.623 337 A CB -0.611 18.333 19.000 -0.092 0.000 0.818 337 A HN 0.126 nan 8.150 nan 0.000 0.443 338 L N -0.927 120.264 121.223 -0.054 0.000 2.056 338 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 338 L C 3.115 179.978 176.870 -0.011 0.000 1.078 338 L CA 1.046 55.870 54.840 -0.026 0.000 0.749 338 L CB -0.558 41.502 42.059 0.003 0.000 0.901 338 L HN 0.438 nan 8.230 nan 0.000 0.433 339 A N 0.940 123.760 122.820 0.001 0.000 1.933 339 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 339 A C 2.055 179.634 177.584 -0.009 0.000 1.175 339 A CA 1.995 54.033 52.037 0.002 0.000 0.628 339 A CB -0.423 18.587 19.000 0.018 0.000 0.814 339 A HN 0.606 nan 8.150 nan 0.000 0.444 340 E N -0.041 120.151 120.200 -0.013 0.000 2.442 340 E HA 0.417 4.766 4.350 -0.001 0.000 0.195 340 E C 0.652 177.243 176.600 -0.016 0.000 1.030 340 E CA 0.480 56.871 56.400 -0.015 0.000 0.869 340 E CB -0.366 29.323 29.700 -0.018 0.000 0.857 340 E HN 0.382 nan 8.360 nan 0.000 0.505 341 A N 1.869 124.679 122.820 -0.018 0.000 2.410 341 A HA 0.273 4.592 4.320 -0.001 0.000 0.292 341 A C 0.907 178.486 177.584 -0.008 0.000 1.232 341 A CA -0.403 51.625 52.037 -0.015 0.000 0.893 341 A CB -0.189 18.802 19.000 -0.016 0.000 1.131 341 A HN 0.361 nan 8.150 nan 0.000 0.530 342 L N 1.237 122.457 121.223 -0.005 0.000 2.046 342 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 342 L C 0.708 177.584 176.870 0.009 0.000 1.077 342 L CA 1.208 56.047 54.840 -0.000 0.000 0.747 342 L CB -0.138 41.921 42.059 -0.000 0.000 0.896 342 L HN 0.600 nan 8.230 nan 0.000 0.432 343 D N -0.669 119.739 120.400 0.014 0.000 2.559 343 D HA 0.131 4.770 4.640 -0.001 0.000 0.234 343 D C -0.104 176.222 176.300 0.042 0.000 1.226 343 D CA 0.211 54.227 54.000 0.027 0.000 0.830 343 D CB 0.798 41.610 40.800 0.020 0.000 1.028 343 D HN 0.124 nan 8.370 nan 0.000 0.492 344 T N 0.670 115.249 114.554 0.041 0.000 2.792 344 T HA 0.179 4.528 4.350 -0.001 0.000 0.280 344 T C -0.557 174.196 174.700 0.087 0.000 0.990 344 T CA -0.488 61.649 62.100 0.063 0.000 0.960 344 T CB 1.502 70.388 68.868 0.031 0.000 0.939 344 T HN -0.004 nan 8.240 nan 0.000 0.439 345 Y N 3.629 123.927 120.300 -0.003 0.000 2.336 345 Y HA 0.413 4.962 4.550 -0.001 0.000 0.335 345 Y C 0.386 176.299 175.900 0.021 0.000 1.046 345 Y CA -0.551 57.548 58.100 -0.002 0.000 1.198 345 Y CB 0.595 39.038 38.460 -0.027 0.000 1.182 345 Y HN 0.651 nan 8.280 nan 0.000 0.502 346 S N 5.047 120.621 115.700 -0.211 0.000 2.437 346 S HA 0.744 5.214 4.470 -0.001 0.000 0.305 346 S C -1.202 173.385 174.600 -0.021 0.000 1.109 346 S CA -0.878 57.299 58.200 -0.038 0.000 1.099 346 S CB 1.449 64.634 63.200 -0.025 0.000 1.004 346 S HN 0.420 nan 8.310 nan 0.000 0.475 347 V N 4.128 124.127 119.914 0.141 0.000 2.409 347 V HA 0.474 4.593 4.120 -0.001 0.000 0.291 347 V C -0.886 175.290 176.094 0.136 0.000 1.020 347 V CA -0.763 61.640 62.300 0.171 0.000 0.848 347 V CB 1.123 33.089 31.823 0.239 0.000 0.990 347 V HN 0.812 nan 8.190 nan 0.000 0.430 348 I N 3.958 124.552 120.570 0.040 0.000 2.441 348 I HA 0.834 5.003 4.170 -0.001 0.000 0.295 348 I C 0.626 176.678 176.117 -0.108 0.000 0.994 348 I CA -0.773 60.495 61.300 -0.053 0.000 1.144 348 I CB 1.443 39.352 38.000 -0.152 0.000 1.314 348 I HN 0.706 nan 8.210 nan 0.000 0.445 349 G N 2.314 111.037 108.800 -0.128 0.000 2.563 349 G HA2 0.758 4.717 3.960 -0.001 0.000 0.302 349 G HA3 0.758 4.717 3.960 -0.001 0.000 0.302 349 G C -0.548 174.263 174.900 -0.149 0.000 1.301 349 G CA -0.582 44.463 45.100 -0.091 0.000 0.965 349 G HN 1.058 nan 8.290 nan 0.000 0.480 350 G N -1.109 107.623 108.800 -0.113 0.000 2.906 350 G HA2 0.399 4.359 3.960 -0.001 0.000 0.686 350 G HA3 0.399 4.359 3.960 -0.001 0.000 0.686 350 G C 0.955 175.776 174.900 -0.132 0.000 1.170 350 G CA 0.117 45.149 45.100 -0.113 0.000 0.775 350 G HN 1.696 nan 8.290 nan 0.000 0.630 351 G N 0.363 109.117 108.800 -0.076 0.000 2.514 351 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 351 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 351 G C 1.292 176.147 174.900 -0.074 0.000 1.198 351 G CA 1.915 46.982 45.100 -0.055 0.000 0.780 351 G HN 0.782 nan 8.290 nan 0.000 0.565 352 D N 0.349 120.715 120.400 -0.056 0.000 2.144 352 D HA -0.053 4.587 4.640 -0.001 0.000 0.200 352 D C 2.886 179.014 176.300 -0.288 0.000 0.978 352 D CA 1.222 55.200 54.000 -0.036 0.000 0.833 352 D CB -0.114 40.749 40.800 0.106 0.000 0.961 352 D HN 0.274 nan 8.370 nan 0.000 0.470 353 S N 1.038 116.511 115.700 -0.379 0.000 2.368 353 S HA -0.130 4.340 4.470 -0.001 0.000 0.225 353 S C 2.214 176.492 174.600 -0.537 0.000 1.030 353 S CA 1.078 58.897 58.200 -0.635 0.000 0.999 353 S CB -0.169 62.565 63.200 -0.777 0.000 0.844 353 S HN 0.339 nan 8.310 nan 0.000 0.459 354 A N 1.775 124.383 122.820 -0.353 0.000 1.902 354 A HA 0.075 4.395 4.320 -0.001 0.000 0.217 354 A C 2.386 179.826 177.584 -0.241 0.000 1.181 354 A CA 1.769 53.647 52.037 -0.265 0.000 0.623 354 A CB -1.191 17.697 19.000 -0.187 0.000 0.818 354 A HN 0.518 nan 8.150 nan 0.000 0.443 355 A N -0.050 122.646 122.820 -0.206 0.000 1.883 355 A HA 0.094 4.414 4.320 -0.001 0.000 0.217 355 A C 2.544 179.974 177.584 -0.256 0.000 1.186 355 A CA 2.392 54.342 52.037 -0.144 0.000 0.624 355 A CB -1.159 17.837 19.000 -0.007 0.000 0.822 355 A HN 1.129 nan 8.150 nan 0.000 0.444 356 A N -0.627 121.891 122.820 -0.504 0.000 1.883 356 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 356 A C 2.249 179.291 177.584 -0.902 0.000 1.186 356 A CA 2.019 53.512 52.037 -0.907 0.000 0.624 356 A CB -1.096 17.169 19.000 -1.225 0.000 0.822 356 A HN 0.466 nan 8.150 nan 0.000 0.444 357 V N -0.258 119.381 119.914 -0.459 0.000 2.407 357 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 357 V C 2.497 178.500 176.094 -0.151 0.000 1.055 357 V CA 2.442 64.634 62.300 -0.179 0.000 1.049 357 V CB -0.819 30.945 31.823 -0.098 0.000 0.662 357 V HN 0.613 nan 8.190 nan 0.000 0.455 358 E N 0.105 120.193 120.200 -0.187 0.000 2.047 358 E HA -0.214 4.136 4.350 -0.001 0.000 0.191 358 E C 2.274 178.812 176.600 -0.104 0.000 0.987 358 E CA 1.355 57.688 56.400 -0.112 0.000 0.799 358 E CB -0.291 29.349 29.700 -0.100 0.000 0.752 358 E HN 0.508 nan 8.360 nan 0.000 0.449 359 K N -0.071 120.211 120.400 -0.198 0.000 2.074 359 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 359 K C 1.315 177.892 176.600 -0.039 0.000 1.048 359 K CA 1.422 57.612 56.287 -0.161 0.000 0.926 359 K CB -0.162 32.188 32.500 -0.251 0.000 0.713 359 K HN 0.101 nan 8.250 nan 0.000 0.444 360 F N 0.201 120.176 119.950 0.042 0.000 2.748 360 F HA 0.213 4.740 4.527 -0.001 0.000 0.299 360 F C 1.504 177.317 175.800 0.021 0.000 1.154 360 F CA 0.614 58.635 58.000 0.034 0.000 1.446 360 F CB -0.478 38.547 39.000 0.040 0.000 1.112 360 F HN 0.311 nan 8.300 nan 0.000 0.584 361 G N 0.790 109.671 108.800 0.136 0.000 2.198 361 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.257 361 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.257 361 G C 0.580 175.525 174.900 0.075 0.000 1.042 361 G CA 0.375 45.522 45.100 0.079 0.000 0.791 361 G HN 0.463 nan 8.290 nan 0.000 0.502 362 L N -0.786 120.489 121.223 0.087 0.000 2.906 362 L HA 0.425 4.764 4.340 -0.001 0.000 0.255 362 L C 2.609 179.500 176.870 0.036 0.000 1.166 362 L CA 0.553 55.438 54.840 0.075 0.000 0.977 362 L CB 0.022 42.157 42.059 0.126 0.000 1.313 362 L HN 0.303 nan 8.230 nan 0.000 0.549 363 A N 0.373 123.198 122.820 0.008 0.000 1.917 363 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 363 A C 1.745 179.313 177.584 -0.027 0.000 1.182 363 A CA 2.067 54.089 52.037 -0.024 0.000 0.633 363 A CB -0.302 18.670 19.000 -0.047 0.000 0.819 363 A HN 0.355 nan 8.150 nan 0.000 0.448 364 D N -0.638 119.751 120.400 -0.018 0.000 2.371 364 D HA -0.026 4.613 4.640 -0.001 0.000 0.221 364 D C 1.278 177.563 176.300 -0.024 0.000 0.986 364 D CA 0.558 54.545 54.000 -0.023 0.000 0.899 364 D CB 0.010 40.800 40.800 -0.016 0.000 0.902 364 D HN 0.361 nan 8.370 nan 0.000 0.530 365 K N -0.158 120.232 120.400 -0.016 0.000 2.393 365 K HA 0.106 4.425 4.320 -0.001 0.000 0.193 365 K C 0.801 177.378 176.600 -0.038 0.000 1.026 365 K CA 0.012 56.287 56.287 -0.019 0.000 1.064 365 K CB 0.536 33.036 32.500 0.000 0.000 0.833 365 K HN 0.126 nan 8.250 nan 0.000 0.521 366 M N 0.581 120.154 119.600 -0.045 0.000 2.342 366 M HA 0.119 4.598 4.480 -0.001 0.000 0.332 366 M C 0.619 176.834 176.300 -0.142 0.000 1.166 366 M CA 0.044 55.299 55.300 -0.074 0.000 1.086 366 M CB 0.681 33.254 32.600 -0.045 0.000 1.541 366 M HN -0.102 nan 8.290 nan 0.000 0.462 367 D N -0.318 119.922 120.400 -0.267 0.000 2.137 367 D HA -0.069 4.570 4.640 -0.001 0.000 0.202 367 D C -0.015 176.183 176.300 -0.169 0.000 0.970 367 D CA 1.593 55.345 54.000 -0.414 0.000 0.837 367 D CB 0.198 40.262 40.800 -1.228 0.000 0.981 367 D HN 0.598 nan 8.370 nan 0.000 0.475 368 H N -0.945 117.993 119.070 -0.219 0.000 2.966 368 H HA 0.430 4.985 4.556 -0.001 0.000 0.347 368 H C -1.639 173.642 175.328 -0.079 0.000 1.048 368 H CA -0.662 55.323 56.048 -0.105 0.000 1.295 368 H CB 0.688 30.429 29.762 -0.035 0.000 1.744 368 H HN -0.173 nan 8.280 nan 0.000 0.513 369 I N 4.064 124.296 120.570 -0.563 0.000 2.359 369 I HA 0.190 4.359 4.170 -0.001 0.000 0.284 369 I C 0.255 175.961 176.117 -0.684 0.000 1.018 369 I CA -0.580 60.447 61.300 -0.455 0.000 1.173 369 I CB 1.420 39.267 38.000 -0.255 0.000 1.326 369 I HN 0.499 nan 8.210 nan 0.000 0.462 370 S N 3.204 118.575 115.700 -0.549 0.000 2.549 370 S HA 0.040 4.510 4.470 -0.001 0.000 0.286 370 S C 1.392 175.887 174.600 -0.175 0.000 1.314 370 S CA 0.019 58.016 58.200 -0.340 0.000 1.062 370 S CB 0.597 63.741 63.200 -0.092 0.000 0.865 370 S HN 0.795 nan 8.310 nan 0.000 0.498 371 T N 1.576 116.082 114.554 -0.080 0.000 3.044 371 T HA 0.190 4.540 4.350 -0.001 0.000 0.250 371 T C 1.707 176.460 174.700 0.087 0.000 1.081 371 T CA 0.509 62.609 62.100 -0.000 0.000 1.040 371 T CB -0.195 68.686 68.868 0.023 0.000 0.962 371 T HN 0.626 nan 8.240 nan 0.000 0.506 372 G N 0.783 109.704 108.800 0.202 0.000 2.650 372 G HA2 0.391 4.350 3.960 -0.001 0.000 0.214 372 G HA3 0.391 4.350 3.960 -0.001 0.000 0.214 372 G C 1.225 176.121 174.900 -0.007 0.000 1.136 372 G CA 0.203 45.430 45.100 0.211 0.000 0.789 372 G HN 0.926 nan 8.290 nan 0.000 0.536 373 G N 0.181 108.981 108.800 -0.000 0.000 2.660 373 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.321 373 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.321 373 G C 1.576 176.436 174.900 -0.066 0.000 1.246 373 G CA 0.904 45.981 45.100 -0.037 0.000 1.000 373 G HN 1.170 nan 8.290 nan 0.000 0.550 374 G N 0.149 108.883 108.800 -0.109 0.000 2.450 374 G HA2 0.189 4.148 3.960 -0.001 0.000 0.220 374 G HA3 0.189 4.148 3.960 -0.001 0.000 0.220 374 G C 2.135 176.888 174.900 -0.245 0.000 1.130 374 G CA 2.960 47.991 45.100 -0.115 0.000 0.760 374 G HN 1.834 nan 8.290 nan 0.000 0.557 375 A N 0.801 123.268 122.820 -0.590 0.000 1.972 375 A HA 0.044 4.363 4.320 -0.001 0.000 0.219 375 A C 2.687 180.156 177.584 -0.191 0.000 1.169 375 A CA 2.137 53.791 52.037 -0.638 0.000 0.635 375 A CB -0.446 17.941 19.000 -1.020 0.000 0.810 375 A HN 0.320 nan 8.150 nan 0.000 0.446 376 S N 0.160 115.884 115.700 0.040 0.000 2.383 376 S HA -0.051 4.418 4.470 -0.001 0.000 0.227 376 S C 1.776 176.506 174.600 0.218 0.000 1.026 376 S CA 1.303 59.669 58.200 0.278 0.000 0.981 376 S CB -0.389 62.935 63.200 0.207 0.000 0.818 376 S HN 0.528 nan 8.310 nan 0.000 0.472 377 L N 1.339 122.629 121.223 0.112 0.000 2.056 377 L HA -0.065 4.274 4.340 -0.001 0.000 0.207 377 L C 2.536 179.486 176.870 0.134 0.000 1.078 377 L CA 1.274 56.181 54.840 0.112 0.000 0.749 377 L CB -0.755 41.343 42.059 0.066 0.000 0.901 377 L HN 0.367 nan 8.230 nan 0.000 0.433 378 E N -0.148 120.124 120.200 0.119 0.000 2.110 378 E HA -0.247 4.103 4.350 -0.001 0.000 0.193 378 E C 2.045 178.735 176.600 0.151 0.000 0.988 378 E CA 1.224 57.695 56.400 0.118 0.000 0.804 378 E CB -0.147 29.620 29.700 0.113 0.000 0.745 378 E HN 0.349 nan 8.360 nan 0.000 0.458 379 F N 1.142 121.139 119.950 0.079 0.000 2.134 379 F HA -0.141 4.386 4.527 -0.001 0.000 0.299 379 F C 2.194 178.060 175.800 0.110 0.000 1.097 379 F CA 1.376 59.451 58.000 0.125 0.000 1.264 379 F CB -0.041 39.112 39.000 0.254 0.000 1.001 379 F HN -0.097 nan 8.300 nan 0.000 0.479 380 M N -0.164 119.653 119.600 0.361 0.000 2.460 380 M HA -0.158 4.322 4.480 -0.001 0.000 0.263 380 M C 1.578 177.941 176.300 0.104 0.000 1.071 380 M CA 1.367 56.809 55.300 0.237 0.000 1.096 380 M CB -0.368 32.364 32.600 0.219 0.000 1.408 380 M HN 0.199 nan 8.290 nan 0.000 0.463 381 E N -0.230 120.013 120.200 0.072 0.000 2.358 381 E HA 0.025 4.375 4.350 -0.001 0.000 0.195 381 E C 1.314 177.912 176.600 -0.003 0.000 1.010 381 E CA 0.561 56.984 56.400 0.038 0.000 0.856 381 E CB 0.135 29.863 29.700 0.047 0.000 0.795 381 E HN 0.664 nan 8.360 nan 0.000 0.504 382 G N 1.742 110.505 108.800 -0.062 0.000 2.163 382 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.213 382 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.213 382 G C 0.029 174.855 174.900 -0.124 0.000 0.991 382 G CA -0.228 44.801 45.100 -0.119 0.000 0.653 382 G HN 0.102 nan 8.290 nan 0.000 0.518 383 K N 0.341 120.687 120.400 -0.090 0.000 2.258 383 K HA 0.389 4.708 4.320 -0.001 0.000 0.264 383 K C 0.226 176.769 176.600 -0.096 0.000 1.007 383 K CA -0.105 56.147 56.287 -0.058 0.000 0.941 383 K CB 0.390 32.888 32.500 -0.004 0.000 0.966 383 K HN 0.060 nan 8.250 nan 0.000 0.480 384 Q N 2.578 122.348 119.800 -0.050 0.000 2.377 384 Q HA 0.164 4.504 4.340 -0.001 0.000 0.249 384 Q C -0.750 175.260 176.000 0.015 0.000 1.005 384 Q CA -0.600 55.185 55.803 -0.029 0.000 0.912 384 Q CB 0.661 29.389 28.738 -0.017 0.000 1.223 384 Q HN 0.270 nan 8.270 nan 0.000 0.459 385 L N 5.883 127.141 121.223 0.059 0.000 2.410 385 L HA 0.111 4.450 4.340 -0.001 0.000 0.273 385 L C -1.206 175.695 176.870 0.051 0.000 1.152 385 L CA -1.257 53.625 54.840 0.069 0.000 0.855 385 L CB 0.208 42.336 42.059 0.115 0.000 1.129 385 L HN 0.341 nan 8.230 nan 0.000 0.463 386 P HA -0.129 nan 4.420 nan 0.000 0.216 386 P C 1.396 178.721 177.300 0.042 0.000 1.153 386 P CA 1.445 64.559 63.100 0.024 0.000 0.858 386 P CB 0.214 31.914 31.700 -0.001 0.000 0.789 387 G N -0.520 108.305 108.800 0.042 0.000 2.443 387 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.219 387 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.219 387 G C 1.601 176.559 174.900 0.097 0.000 1.131 387 G CA 0.450 45.595 45.100 0.074 0.000 0.775 387 G HN 0.189 nan 8.290 nan 0.000 0.547 388 V N 0.387 120.363 119.914 0.103 0.000 2.346 388 V HA -0.102 4.018 4.120 -0.001 0.000 0.244 388 V C 2.951 179.100 176.094 0.092 0.000 1.037 388 V CA 1.112 63.492 62.300 0.134 0.000 1.029 388 V CB -0.136 31.817 31.823 0.218 0.000 0.663 388 V HN 0.221 nan 8.190 nan 0.000 0.454 389 V N 0.704 120.660 119.914 0.069 0.000 2.392 389 V HA -0.263 3.857 4.120 -0.001 0.000 0.249 389 V C 2.671 178.768 176.094 0.006 0.000 1.059 389 V CA 1.989 64.309 62.300 0.035 0.000 1.051 389 V CB -1.106 30.732 31.823 0.026 0.000 0.658 389 V HN 0.559 nan 8.190 nan 0.000 0.455 390 A N -0.560 122.262 122.820 0.002 0.000 2.067 390 A HA 0.049 4.369 4.320 -0.001 0.000 0.219 390 A C 1.178 178.750 177.584 -0.021 0.000 1.158 390 A CA 0.669 52.673 52.037 -0.054 0.000 0.661 390 A CB -0.448 18.526 19.000 -0.043 0.000 0.801 390 A HN 0.509 nan 8.150 nan 0.000 0.452 391 L N 0.811 122.051 121.223 0.029 0.000 2.439 391 L HA 0.157 4.496 4.340 -0.001 0.000 0.269 391 L C 0.166 177.041 176.870 0.009 0.000 1.179 391 L CA -0.387 54.475 54.840 0.036 0.000 0.828 391 L CB 0.481 42.567 42.059 0.045 0.000 1.106 391 L HN 0.335 nan 8.230 nan 0.000 0.467 392 E N 1.582 121.785 120.200 0.004 0.000 2.354 392 E HA 0.091 4.441 4.350 -0.001 0.000 0.269 392 E C -0.990 175.609 176.600 -0.002 0.000 1.036 392 E CA -0.592 55.804 56.400 -0.006 0.000 0.876 392 E CB 0.840 30.536 29.700 -0.007 0.000 1.009 392 E HN 0.406 nan 8.360 nan 0.000 0.416 393 D N 2.591 122.989 120.400 -0.004 0.000 2.350 393 D HA 0.064 4.703 4.640 -0.001 0.000 0.249 393 D C 0.083 176.381 176.300 -0.004 0.000 1.119 393 D CA 0.123 54.123 54.000 -0.001 0.000 0.886 393 D CB 1.221 42.020 40.800 -0.001 0.000 1.195 393 D HN 0.212 nan 8.370 nan 0.000 0.437 394 K N 0.000 120.398 120.400 -0.003 0.000 2.780 394 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 394 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 394 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543