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 1zvw_1_A DATA FIRST_RESID 25 DATA SEQUENCE PSWPQILGRL TDNRDLARGQ AAWAXDQIXT GNARPAQIAA FAVAXTXKAP DATA SEQUENCE TADEVGELAG VXLSHAHPLP ADTVPDDAVD VVGTGGDGVN TVNLSTXAAI DATA SEQUENCE VVAAAGVPVV KHGNRAASSL SGGADTLEAL GVRIDLGPDL VARSLAEVGI DATA SEQUENCE GFCFAPRFHP SYRHAAAVRR EIGVPTVFNL LGPLTNPARP RAGLIGCAFA DATA SEQUENCE DLAEVXAGVF AARRSSVLVV HGDDGLDELT TTTTSTIWRV AAGSVDKLTF DATA SEQUENCE DPAGFGFARA QLDQLAGGDA QANAAAVRAV LGGARGPVRD AVVLNAAGAI DATA SEQUENCE VAHAGLSSRA EWLPAWEEGL RRASAAIDTG AAEQLLARWV RFGRQI 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 176.480 177.300 -1.366 0.000 1.155 25 P CA 0.000 62.487 63.100 -1.022 0.000 0.800 25 P CB 0.000 30.959 31.700 -1.235 0.000 0.726 26 S N -1.476 113.580 115.700 -1.074 0.000 2.607 26 S HA 0.467 4.937 4.470 0.000 0.000 0.273 26 S C -0.253 174.066 174.600 -0.468 0.000 1.148 26 S CA -0.764 56.936 58.200 -0.833 0.000 0.833 26 S CB 0.487 63.498 63.200 -0.315 0.000 1.130 26 S HN 0.508 nan 8.310 nan 0.000 0.470 27 W N 0.976 122.293 121.300 0.028 0.000 2.317 27 W HA 0.075 4.735 4.660 0.000 0.000 0.318 27 W C -1.106 175.437 176.519 0.039 0.000 1.227 27 W CA 2.090 59.504 57.345 0.116 0.000 1.269 27 W CB -1.517 28.039 29.460 0.160 0.000 1.155 27 W HN 0.588 nan 8.180 nan 0.000 0.484 28 P HA -0.218 nan 4.420 nan 0.000 0.219 28 P C 1.413 178.750 177.300 0.060 0.000 1.150 28 P CA 1.681 64.856 63.100 0.125 0.000 0.814 28 P CB -0.202 31.546 31.700 0.081 0.000 0.787 29 Q N -0.324 119.471 119.800 -0.008 0.000 2.079 29 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 29 Q C 1.986 177.972 176.000 -0.023 0.000 0.974 29 Q CA 1.388 57.160 55.803 -0.051 0.000 0.840 29 Q CB -0.422 28.231 28.738 -0.141 0.000 0.898 29 Q HN 0.219 nan 8.270 nan 0.000 0.430 30 I N 0.398 120.958 120.570 -0.018 0.000 2.235 30 I HA -0.264 3.907 4.170 0.000 0.000 0.241 30 I C 2.250 178.464 176.117 0.163 0.000 1.085 30 I CA 0.659 61.989 61.300 0.051 0.000 1.378 30 I CB -0.131 37.874 38.000 0.009 0.000 1.076 30 I HN 0.219 nan 8.210 nan 0.000 0.415 31 L N 0.439 121.800 121.223 0.229 0.000 2.131 31 L HA -0.148 4.192 4.340 0.000 0.000 0.210 31 L C 2.517 179.468 176.870 0.135 0.000 1.092 31 L CA 1.450 56.431 54.840 0.235 0.000 0.759 31 L CB -0.914 41.303 42.059 0.265 0.000 0.903 31 L HN 0.342 nan 8.230 nan 0.000 0.435 32 G N -1.021 107.837 108.800 0.096 0.000 2.408 32 G HA2 -0.163 3.797 3.960 0.000 0.000 0.215 32 G HA3 -0.163 3.797 3.960 0.000 0.000 0.215 32 G C 1.755 176.683 174.900 0.046 0.000 1.156 32 G CA -0.028 45.107 45.100 0.059 0.000 0.793 32 G HN 0.145 nan 8.290 nan 0.000 0.535 33 R N -0.224 120.303 120.500 0.046 0.000 2.083 33 R HA 0.027 4.368 4.340 0.000 0.000 0.237 33 R C 2.605 178.931 176.300 0.043 0.000 1.137 33 R CA 1.066 57.187 56.100 0.035 0.000 0.951 33 R CB -0.410 29.909 30.300 0.032 0.000 0.851 33 R HN 0.355 nan 8.270 nan 0.000 0.434 34 L N -0.250 121.015 121.223 0.069 0.000 2.017 34 L HA -0.179 4.161 4.340 0.000 0.000 0.208 34 L C 2.717 179.608 176.870 0.036 0.000 1.073 34 L CA 1.924 56.799 54.840 0.058 0.000 0.745 34 L CB -0.788 41.325 42.059 0.090 0.000 0.894 34 L HN 0.376 nan 8.230 nan 0.000 0.432 35 T N -4.131 110.449 114.554 0.043 0.000 2.995 35 T HA -0.149 4.201 4.350 0.000 0.000 0.269 35 T C 1.328 176.039 174.700 0.018 0.000 1.091 35 T CA 1.089 63.206 62.100 0.027 0.000 1.128 35 T CB -0.309 68.577 68.868 0.031 0.000 0.891 35 T HN 0.137 nan 8.240 nan 0.000 0.492 36 D N 1.801 122.213 120.400 0.020 0.000 2.378 36 D HA 0.082 4.723 4.640 0.000 0.000 0.227 36 D C 0.411 176.716 176.300 0.008 0.000 1.012 36 D CA 0.167 54.175 54.000 0.012 0.000 0.905 36 D CB -0.784 40.024 40.800 0.013 0.000 0.895 36 D HN 0.634 nan 8.370 nan 0.000 0.532 37 N N -0.071 118.633 118.700 0.007 0.000 2.754 37 N HA -0.208 4.532 4.740 0.000 0.000 0.248 37 N C -0.549 174.961 175.510 0.002 0.000 1.093 37 N CA 0.422 53.473 53.050 0.001 0.000 0.699 37 N CB -0.532 37.954 38.487 -0.002 0.000 1.016 37 N HN 0.200 nan 8.380 nan 0.000 0.552 38 R N 0.327 120.831 120.500 0.007 0.000 2.598 38 R HA 0.323 4.663 4.340 0.000 0.000 0.279 38 R C -0.335 175.970 176.300 0.008 0.000 0.984 38 R CA -0.912 55.191 56.100 0.006 0.000 0.999 38 R CB 0.923 31.227 30.300 0.007 0.000 1.114 38 R HN 0.051 nan 8.270 nan 0.000 0.493 39 D N 1.310 121.713 120.400 0.005 0.000 2.382 39 D HA 0.046 4.686 4.640 0.000 0.000 0.240 39 D C 0.236 176.547 176.300 0.018 0.000 1.146 39 D CA -0.052 53.953 54.000 0.007 0.000 0.897 39 D CB 0.706 41.507 40.800 0.002 0.000 1.197 39 D HN -0.020 nan 8.370 nan 0.000 0.432 40 L N 1.106 122.348 121.223 0.032 0.000 2.452 40 L HA 0.280 4.620 4.340 0.000 0.000 0.267 40 L C 0.832 177.713 176.870 0.019 0.000 1.188 40 L CA -0.366 54.500 54.840 0.042 0.000 0.821 40 L CB 0.110 42.220 42.059 0.086 0.000 1.102 40 L HN 0.420 nan 8.230 nan 0.000 0.470 41 A N 3.195 126.016 122.820 0.003 0.000 2.313 41 A HA 0.376 4.696 4.320 0.000 0.000 0.261 41 A C 0.423 178.003 177.584 -0.005 0.000 1.090 41 A CA -0.486 51.545 52.037 -0.010 0.000 0.807 41 A CB 0.058 19.040 19.000 -0.029 0.000 1.055 41 A HN 0.739 nan 8.150 nan 0.000 0.492 42 R N 0.020 120.515 120.500 -0.008 0.000 2.583 42 R HA 0.291 4.631 4.340 0.000 0.000 0.274 42 R C 1.228 177.524 176.300 -0.007 0.000 0.998 42 R CA 1.503 57.601 56.100 -0.004 0.000 1.081 42 R CB -0.220 30.076 30.300 -0.007 0.000 0.940 42 R HN 1.796 nan 8.270 nan 0.000 0.413 43 G N 2.435 111.240 108.800 0.008 0.000 2.284 43 G HA2 -0.341 3.619 3.960 0.000 0.000 0.247 43 G HA3 -0.341 3.619 3.960 0.000 0.000 0.247 43 G C 0.783 175.702 174.900 0.032 0.000 1.012 43 G CA 0.486 45.595 45.100 0.015 0.000 0.618 43 G HN 0.683 nan 8.290 nan 0.000 0.521 44 Q N 0.058 119.868 119.800 0.016 0.000 2.137 44 Q HA 0.330 4.670 4.340 0.000 0.000 0.198 44 Q C 3.063 179.109 176.000 0.077 0.000 0.960 44 Q CA 1.516 57.326 55.803 0.012 0.000 0.847 44 Q CB -0.124 28.602 28.738 -0.019 0.000 0.915 44 Q HN 0.756 nan 8.270 nan 0.000 0.448 45 A N 1.329 124.228 122.820 0.131 0.000 1.897 45 A HA -0.046 4.274 4.320 0.000 0.000 0.215 45 A C 2.330 179.993 177.584 0.132 0.000 1.181 45 A CA 1.395 53.583 52.037 0.251 0.000 0.620 45 A CB -0.746 18.403 19.000 0.249 0.000 0.821 45 A HN 0.361 nan 8.150 nan 0.000 0.443 46 A N -1.100 121.767 122.820 0.078 0.000 1.873 46 A HA -0.224 4.096 4.320 0.000 0.000 0.218 46 A C 2.021 179.594 177.584 -0.018 0.000 1.193 46 A CA 1.734 53.788 52.037 0.029 0.000 0.629 46 A CB -1.130 17.889 19.000 0.032 0.000 0.826 46 A HN 0.882 nan 8.150 nan 0.000 0.447 47 W N 0.884 122.079 121.300 -0.175 0.000 2.315 47 W HA 0.018 4.678 4.660 0.000 0.000 0.323 47 W C 1.608 177.892 176.519 -0.391 0.000 1.233 47 W CA 1.670 58.864 57.345 -0.250 0.000 1.267 47 W CB -0.536 28.761 29.460 -0.271 0.000 1.160 47 W HN 0.455 nan 8.180 nan 0.000 0.474 51 Q N 0.715 120.196 119.800 -0.531 0.000 2.124 51 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 51 Q C 1.148 177.034 176.000 -0.190 0.000 0.977 51 Q CA 0.862 56.393 55.803 -0.453 0.000 0.850 51 Q CB 0.206 28.538 28.738 -0.677 0.000 0.901 51 Q HN 0.488 nan 8.270 nan 0.000 0.429 55 G N 1.589 110.349 108.800 -0.066 0.000 2.204 55 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 55 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 55 G C -0.077 174.805 174.900 -0.031 0.000 1.062 55 G CA 0.034 45.102 45.100 -0.053 0.000 0.798 55 G HN 0.673 nan 8.290 nan 0.000 0.496 56 N N 0.071 118.759 118.700 -0.019 0.000 2.416 56 N HA 0.574 5.314 4.740 0.000 0.000 0.267 56 N C 0.275 175.833 175.510 0.080 0.000 1.294 56 N CA 0.503 53.563 53.050 0.017 0.000 0.891 56 N CB 1.029 39.500 38.487 -0.028 0.000 1.238 56 N HN 0.817 nan 8.380 nan 0.000 0.508 57 A N 0.357 123.215 122.820 0.063 0.000 2.475 57 A HA 0.629 4.949 4.320 0.000 0.000 0.301 57 A C -0.493 177.107 177.584 0.027 0.000 1.059 57 A CA -0.683 51.345 52.037 -0.015 0.000 0.710 57 A CB 1.439 20.394 19.000 -0.075 0.000 1.288 57 A HN 0.190 nan 8.150 nan 0.000 0.408 58 R N 1.915 122.329 120.500 -0.144 0.000 2.459 58 R HA 0.369 4.710 4.340 0.000 0.000 0.281 58 R C -1.761 174.410 176.300 -0.216 0.000 1.050 58 R CA -1.721 54.287 56.100 -0.154 0.000 1.055 58 R CB 0.812 31.004 30.300 -0.180 0.000 1.045 58 R HN 0.430 nan 8.270 nan 0.000 0.495 59 P HA -0.234 nan 4.420 nan 0.000 0.216 59 P C 0.730 177.935 177.300 -0.158 0.000 1.150 59 P CA 1.509 64.476 63.100 -0.222 0.000 0.843 59 P CB 0.133 31.647 31.700 -0.310 0.000 0.787 60 A N -0.548 122.167 122.820 -0.175 0.000 1.972 60 A HA -0.248 4.072 4.320 0.000 0.000 0.219 60 A C 2.226 179.697 177.584 -0.188 0.000 1.169 60 A CA 1.565 53.514 52.037 -0.146 0.000 0.635 60 A CB -1.175 17.751 19.000 -0.124 0.000 0.810 60 A HN 0.233 nan 8.150 nan 0.000 0.446 61 Q N -0.630 118.971 119.800 -0.332 0.000 2.137 61 Q HA 0.012 4.352 4.340 0.000 0.000 0.198 61 Q C 1.965 177.693 176.000 -0.455 0.000 0.960 61 Q CA 1.186 56.642 55.803 -0.579 0.000 0.847 61 Q CB -0.234 27.793 28.738 -1.185 0.000 0.915 61 Q HN 0.745 nan 8.270 nan 0.000 0.448 62 I N 0.675 121.072 120.570 -0.289 0.000 2.179 62 I HA -0.287 3.883 4.170 0.000 0.000 0.242 62 I C 2.425 178.551 176.117 0.017 0.000 1.088 62 I CA 1.155 62.431 61.300 -0.041 0.000 1.357 62 I CB -0.423 37.610 38.000 0.055 0.000 1.051 62 I HN 0.157 nan 8.210 nan 0.000 0.409 63 A N 0.754 123.553 122.820 -0.036 0.000 1.873 63 A HA -0.092 4.228 4.320 0.000 0.000 0.215 63 A C 2.582 180.134 177.584 -0.054 0.000 1.186 63 A CA 1.663 53.670 52.037 -0.051 0.000 0.616 63 A CB -0.983 17.988 19.000 -0.048 0.000 0.823 63 A HN 0.406 nan 8.150 nan 0.000 0.442 64 A N -0.755 122.049 122.820 -0.027 0.000 1.884 64 A HA -0.202 4.119 4.320 0.000 0.000 0.219 64 A C 2.093 179.727 177.584 0.083 0.000 1.197 64 A CA 2.040 54.086 52.037 0.016 0.000 0.637 64 A CB -0.956 18.059 19.000 0.026 0.000 0.827 64 A HN 0.758 nan 8.150 nan 0.000 0.450 65 F N 0.745 120.704 119.950 0.015 0.000 2.075 65 F HA -0.067 4.460 4.527 0.000 0.000 0.297 65 F C 2.598 178.380 175.800 -0.031 0.000 1.113 65 F CA 1.384 59.450 58.000 0.111 0.000 1.218 65 F CB -0.685 38.528 39.000 0.354 0.000 0.984 65 F HN 0.260 nan 8.300 nan 0.000 0.472 66 A N -0.204 122.462 122.820 -0.257 0.000 1.877 66 A HA -0.132 4.188 4.320 0.000 0.000 0.216 66 A C 2.340 179.634 177.584 -0.483 0.000 1.186 66 A CA 2.098 53.698 52.037 -0.728 0.000 0.620 66 A CB -1.406 16.976 19.000 -1.029 0.000 0.822 66 A HN 0.287 nan 8.150 nan 0.000 0.443 67 V N 0.112 119.850 119.914 -0.294 0.000 2.261 67 V HA -0.081 4.039 4.120 0.000 0.000 0.246 67 V C 2.081 178.062 176.094 -0.188 0.000 1.047 67 V CA 1.060 63.237 62.300 -0.205 0.000 1.015 67 V CB -1.506 30.241 31.823 -0.127 0.000 0.642 67 V HN 0.685 nan 8.190 nan 0.000 0.446 73 A N 4.477 127.258 122.820 -0.064 0.000 2.546 73 A HA 0.265 4.585 4.320 0.000 0.000 0.243 73 A C -2.124 175.419 177.584 -0.068 0.000 1.063 73 A CA -0.467 51.533 52.037 -0.062 0.000 0.757 73 A CB -0.496 18.482 19.000 -0.038 0.000 0.991 73 A HN 0.375 nan 8.150 nan 0.000 0.503 74 P HA 0.319 nan 4.420 nan 0.000 0.274 74 P C -0.130 177.134 177.300 -0.060 0.000 1.231 74 P CA 0.063 63.113 63.100 -0.082 0.000 0.790 74 P CB 1.081 32.718 31.700 -0.104 0.000 0.951 75 T N -2.918 111.605 114.554 -0.051 0.000 2.916 75 T HA 0.612 4.962 4.350 0.000 0.000 0.292 75 T C 1.070 175.743 174.700 -0.044 0.000 1.064 75 T CA -0.332 61.744 62.100 -0.039 0.000 1.011 75 T CB 1.491 70.345 68.868 -0.023 0.000 1.152 75 T HN 0.277 nan 8.240 nan 0.000 0.510 76 A N 0.890 123.685 122.820 -0.041 0.000 1.898 76 A HA 0.020 4.341 4.320 0.000 0.000 0.216 76 A C 1.873 179.434 177.584 -0.039 0.000 1.181 76 A CA 1.494 53.502 52.037 -0.049 0.000 0.620 76 A CB -1.010 17.966 19.000 -0.040 0.000 0.819 76 A HN 0.889 nan 8.150 nan 0.000 0.442 77 D N -0.083 120.303 120.400 -0.023 0.000 2.123 77 D HA -0.150 4.490 4.640 0.000 0.000 0.196 77 D C 1.885 178.182 176.300 -0.006 0.000 0.992 77 D CA 1.631 55.623 54.000 -0.014 0.000 0.833 77 D CB -0.296 40.501 40.800 -0.006 0.000 0.954 77 D HN 0.671 nan 8.370 nan 0.000 0.455 78 E N -0.020 120.179 120.200 -0.002 0.000 2.051 78 E HA -0.056 4.294 4.350 0.000 0.000 0.189 78 E C 2.321 178.926 176.600 0.009 0.000 0.979 78 E CA 0.236 56.647 56.400 0.019 0.000 0.803 78 E CB 0.145 29.855 29.700 0.017 0.000 0.761 78 E HN -0.013 nan 8.360 nan 0.000 0.451 79 V N 0.914 120.814 119.914 -0.023 0.000 2.332 79 V HA -0.225 3.895 4.120 0.000 0.000 0.248 79 V C 2.277 178.339 176.094 -0.053 0.000 1.055 79 V CA 2.077 64.353 62.300 -0.041 0.000 1.038 79 V CB -0.886 30.894 31.823 -0.071 0.000 0.651 79 V HN 0.448 nan 8.190 nan 0.000 0.450 80 G N -0.984 107.780 108.800 -0.060 0.000 2.422 80 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 80 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 80 G C 1.469 176.346 174.900 -0.038 0.000 1.146 80 G CA 0.834 45.894 45.100 -0.068 0.000 0.769 80 G HN 0.558 nan 8.290 nan 0.000 0.547 81 E N 0.007 120.200 120.200 -0.011 0.000 2.031 81 E HA -0.061 4.289 4.350 0.000 0.000 0.193 81 E C 2.636 179.246 176.600 0.017 0.000 0.994 81 E CA 0.689 57.095 56.400 0.011 0.000 0.800 81 E CB -0.215 29.507 29.700 0.036 0.000 0.752 81 E HN 0.393 nan 8.360 nan 0.000 0.447 82 L N 0.463 121.704 121.223 0.029 0.000 2.046 82 L HA -0.195 4.145 4.340 0.000 0.000 0.208 82 L C 2.597 179.455 176.870 -0.020 0.000 1.077 82 L CA 1.158 56.012 54.840 0.022 0.000 0.747 82 L CB -0.500 41.590 42.059 0.051 0.000 0.896 82 L HN 0.144 nan 8.230 nan 0.000 0.432 83 A N 0.203 123.007 122.820 -0.027 0.000 1.929 83 A HA -0.027 4.293 4.320 0.000 0.000 0.216 83 A C 2.414 179.986 177.584 -0.020 0.000 1.176 83 A CA 1.375 53.390 52.037 -0.036 0.000 0.628 83 A CB -1.118 17.838 19.000 -0.072 0.000 0.816 83 A HN 0.420 nan 8.150 nan 0.000 0.444 84 G N -0.152 108.634 108.800 -0.023 0.000 2.446 84 G HA2 0.024 3.984 3.960 0.000 0.000 0.217 84 G HA3 0.024 3.984 3.960 0.000 0.000 0.217 84 G C 0.990 175.893 174.900 0.005 0.000 1.168 84 G CA 1.067 46.159 45.100 -0.014 0.000 0.771 84 G HN 0.326 nan 8.290 nan 0.000 0.551 88 S N -1.356 114.346 115.700 0.003 0.000 2.447 88 S HA -0.079 4.391 4.470 0.000 0.000 0.233 88 S C 1.551 176.010 174.600 -0.235 0.000 1.006 88 S CA 1.318 59.446 58.200 -0.121 0.000 0.957 88 S CB -0.687 62.404 63.200 -0.181 0.000 0.773 88 S HN 0.633 nan 8.310 nan 0.000 0.507 89 H N 0.901 119.972 119.070 0.002 0.000 2.575 89 H HA 0.497 5.053 4.556 0.000 0.000 0.267 89 H C 1.189 176.526 175.328 0.015 0.000 0.966 89 H CA 0.366 56.411 56.048 -0.004 0.000 1.165 89 H CB -0.042 29.731 29.762 0.018 0.000 1.433 89 H HN 0.558 nan 8.280 nan 0.000 0.544 90 A N 1.490 124.394 122.820 0.141 0.000 2.425 90 A HA 0.079 4.399 4.320 0.000 0.000 0.242 90 A C -0.067 177.534 177.584 0.028 0.000 1.077 90 A CA -0.199 51.902 52.037 0.106 0.000 0.781 90 A CB 0.079 19.130 19.000 0.084 0.000 1.020 90 A HN 0.394 nan 8.150 nan 0.000 0.494 91 H N 2.154 121.230 119.070 0.011 0.000 2.800 91 H HA 0.224 4.780 4.556 0.000 0.000 0.291 91 H C -2.030 173.379 175.328 0.135 0.000 1.076 91 H CA -1.152 54.906 56.048 0.016 0.000 1.452 91 H CB 0.548 30.218 29.762 -0.153 0.000 1.461 91 H HN 0.525 nan 8.280 nan 0.000 0.488 92 P HA 0.086 nan 4.420 nan 0.000 0.279 92 P C -0.164 177.250 177.300 0.190 0.000 1.282 92 P CA -0.669 62.509 63.100 0.129 0.000 0.788 92 P CB 1.160 32.888 31.700 0.047 0.000 1.139 93 L N 0.800 122.108 121.223 0.142 0.000 2.399 93 L HA 0.475 4.815 4.340 0.000 0.000 0.265 93 L C -1.925 174.996 176.870 0.085 0.000 1.089 93 L CA -1.750 53.173 54.840 0.138 0.000 0.802 93 L CB -0.622 41.490 42.059 0.088 0.000 1.180 93 L HN 0.307 nan 8.230 nan 0.000 0.454 94 P HA 0.138 nan 4.420 nan 0.000 0.270 94 P C -1.077 176.246 177.300 0.037 0.000 1.227 94 P CA -0.412 62.721 63.100 0.054 0.000 0.788 94 P CB 0.368 32.101 31.700 0.056 0.000 0.926 95 A N 1.750 124.586 122.820 0.026 0.000 2.498 95 A HA 0.083 4.404 4.320 0.000 0.000 0.239 95 A C 0.554 178.148 177.584 0.017 0.000 1.068 95 A CA 0.112 52.159 52.037 0.017 0.000 0.766 95 A CB -0.772 18.235 19.000 0.012 0.000 1.003 95 A HN 0.778 nan 8.150 nan 0.000 0.497 96 D N 1.190 121.597 120.400 0.012 0.000 2.751 96 D HA -0.133 4.507 4.640 0.000 0.000 0.233 96 D C 0.525 176.832 176.300 0.010 0.000 1.149 96 D CA 1.696 55.701 54.000 0.009 0.000 0.682 96 D CB -1.417 39.388 40.800 0.007 0.000 1.068 96 D HN 0.598 nan 8.370 nan 0.000 0.429 97 T N -1.005 113.556 114.554 0.013 0.000 3.010 97 T HA 0.193 4.543 4.350 0.000 0.000 0.257 97 T C 0.547 175.248 174.700 0.002 0.000 1.020 97 T CA 0.106 62.214 62.100 0.013 0.000 0.938 97 T CB 0.925 69.811 68.868 0.029 0.000 1.049 97 T HN 0.017 nan 8.240 nan 0.000 0.522 98 V N 4.153 124.066 119.914 -0.002 0.000 2.347 98 V HA 0.412 4.532 4.120 0.000 0.000 0.280 98 V C -2.249 173.839 176.094 -0.011 0.000 1.021 98 V CA -2.166 60.127 62.300 -0.013 0.000 0.847 98 V CB 1.007 32.821 31.823 -0.016 0.000 0.990 98 V HN 0.171 nan 8.190 nan 0.000 0.444 99 P HA 0.136 nan 4.420 nan 0.000 0.268 99 P C 0.406 177.706 177.300 -0.001 0.000 1.208 99 P CA -0.101 62.994 63.100 -0.008 0.000 0.777 99 P CB 0.710 32.403 31.700 -0.013 0.000 0.875 100 D N 0.228 120.629 120.400 0.003 0.000 2.221 100 D HA -0.161 4.479 4.640 0.000 0.000 0.204 100 D C 0.858 177.163 176.300 0.009 0.000 0.982 100 D CA 1.273 55.274 54.000 0.002 0.000 0.857 100 D CB -0.062 40.736 40.800 -0.003 0.000 0.934 100 D HN 0.512 nan 8.370 nan 0.000 0.475 101 D N -0.596 119.826 120.400 0.036 0.000 2.424 101 D HA 0.148 4.789 4.640 0.000 0.000 0.220 101 D C 0.129 176.506 176.300 0.128 0.000 1.150 101 D CA -0.314 53.742 54.000 0.093 0.000 0.831 101 D CB -0.415 40.494 40.800 0.182 0.000 0.981 101 D HN 0.014 nan 8.370 nan 0.000 0.500 102 A N 0.661 123.504 122.820 0.038 0.000 2.531 102 A HA 0.413 4.734 4.320 0.000 0.000 0.236 102 A C 0.534 178.124 177.584 0.009 0.000 1.062 102 A CA -0.040 51.998 52.037 0.001 0.000 0.760 102 A CB 0.414 19.399 19.000 -0.025 0.000 0.995 102 A HN 0.500 nan 8.150 nan 0.000 0.501 103 V N -0.030 119.873 119.914 -0.018 0.000 2.769 103 V HA 0.711 4.831 4.120 0.000 0.000 0.312 103 V C -0.605 175.472 176.094 -0.029 0.000 1.061 103 V CA -1.023 61.263 62.300 -0.024 0.000 0.931 103 V CB 1.924 33.724 31.823 -0.038 0.000 1.010 103 V HN 0.817 nan 8.190 nan 0.000 0.433 104 D N 1.559 121.947 120.400 -0.019 0.000 2.277 104 D HA 0.688 5.329 4.640 0.000 0.000 0.250 104 D C -0.978 175.327 176.300 0.008 0.000 1.032 104 D CA -0.244 53.764 54.000 0.012 0.000 0.947 104 D CB 2.111 42.935 40.800 0.040 0.000 1.159 104 D HN 0.595 nan 8.370 nan 0.000 0.460 105 V N 2.649 122.589 119.914 0.042 0.000 2.445 105 V HA 0.486 4.606 4.120 0.000 0.000 0.283 105 V C -0.574 175.572 176.094 0.087 0.000 1.014 105 V CA -0.711 61.614 62.300 0.042 0.000 0.852 105 V CB 1.538 33.378 31.823 0.028 0.000 1.021 105 V HN 0.363 nan 8.190 nan 0.000 0.435 106 V N 3.488 123.456 119.914 0.091 0.000 3.023 106 V HA 0.926 5.046 4.120 0.000 0.000 0.294 106 V C -0.131 176.031 176.094 0.113 0.000 1.324 106 V CA 0.382 62.754 62.300 0.119 0.000 0.979 106 V CB 2.438 34.355 31.823 0.155 0.000 1.093 106 V HN 0.926 nan 8.190 nan 0.000 0.434 107 G N 1.879 110.743 108.800 0.107 0.000 2.453 107 G HA2 0.503 4.463 3.960 0.000 0.000 0.323 107 G HA3 0.503 4.463 3.960 0.000 0.000 0.323 107 G C 0.866 175.830 174.900 0.106 0.000 1.198 107 G CA 0.237 45.399 45.100 0.105 0.000 0.959 107 G HN 1.314 nan 8.290 nan 0.000 0.482 108 T N -1.044 113.582 114.554 0.120 0.000 2.849 108 T HA 0.222 4.572 4.350 0.000 0.000 0.270 108 T C 1.807 176.574 174.700 0.112 0.000 1.066 108 T CA 1.286 63.465 62.100 0.131 0.000 1.130 108 T CB -0.720 68.261 68.868 0.188 0.000 0.864 108 T HN 2.272 nan 8.240 nan 0.000 0.481 109 G N 1.084 109.934 108.800 0.084 0.000 2.601 109 G HA2 0.199 4.159 3.960 0.000 0.000 0.261 109 G HA3 0.199 4.159 3.960 0.000 0.000 0.261 109 G C 0.787 175.709 174.900 0.035 0.000 1.289 109 G CA 0.357 45.491 45.100 0.057 0.000 0.920 109 G HN 1.833 nan 8.290 nan 0.000 0.571 110 G N -1.195 107.624 108.800 0.031 0.000 2.137 110 G HA2 -0.034 3.926 3.960 0.000 0.000 0.237 110 G HA3 -0.034 3.926 3.960 0.000 0.000 0.237 110 G C 0.704 175.539 174.900 -0.107 0.000 1.002 110 G CA 1.345 46.463 45.100 0.030 0.000 0.702 110 G HN 2.091 nan 8.290 nan 0.000 0.515 111 D N 0.211 120.557 120.400 -0.090 0.000 2.349 111 D HA 0.287 4.927 4.640 0.000 0.000 0.214 111 D C 1.595 177.862 176.300 -0.056 0.000 1.063 111 D CA 0.589 54.521 54.000 -0.114 0.000 0.847 111 D CB -0.666 40.088 40.800 -0.076 0.000 0.933 111 D HN 1.454 nan 8.370 nan 0.000 0.513 112 G N 0.887 109.673 108.800 -0.024 0.000 2.424 112 G HA2 -0.241 3.719 3.960 0.000 0.000 0.294 112 G HA3 -0.241 3.719 3.960 0.000 0.000 0.294 112 G C 0.709 175.607 174.900 -0.002 0.000 0.939 112 G CA 0.726 45.825 45.100 -0.002 0.000 1.143 112 G HN 0.375 nan 8.290 nan 0.000 0.507 113 V N -0.102 119.810 119.914 -0.003 0.000 3.604 113 V HA 0.214 4.334 4.120 0.000 0.000 0.277 113 V C 1.372 177.469 176.094 0.005 0.000 1.399 113 V CA 0.408 62.708 62.300 -0.001 0.000 1.034 113 V CB -0.131 31.688 31.823 -0.007 0.000 0.824 113 V HN 0.912 nan 8.190 nan 0.000 0.439 114 N N 2.712 121.417 118.700 0.009 0.000 2.667 114 N HA -0.183 4.558 4.740 0.000 0.000 0.263 114 N C 0.314 175.831 175.510 0.012 0.000 1.038 114 N CA 0.719 53.776 53.050 0.012 0.000 0.749 114 N CB -0.134 38.360 38.487 0.012 0.000 0.892 114 N HN 0.730 nan 8.380 nan 0.000 0.546 115 T N -2.911 111.651 114.554 0.013 0.000 2.891 115 T HA 0.302 4.652 4.350 0.000 0.000 0.294 115 T C 1.056 175.765 174.700 0.016 0.000 1.065 115 T CA -0.189 61.919 62.100 0.014 0.000 0.936 115 T CB 1.505 70.381 68.868 0.014 0.000 1.415 115 T HN 0.030 nan 8.240 nan 0.000 0.572 116 V N 1.113 121.037 119.914 0.018 0.000 3.249 116 V HA 0.278 4.398 4.120 0.000 0.000 0.338 116 V C -0.057 176.048 176.094 0.018 0.000 1.363 116 V CA -0.307 62.003 62.300 0.017 0.000 1.205 116 V CB -2.351 29.483 31.823 0.019 0.000 1.164 116 V HN 0.986 nan 8.190 nan 0.000 0.458 117 N N -0.139 118.574 118.700 0.022 0.000 2.699 117 N HA -0.183 4.557 4.740 0.000 0.000 0.257 117 N C 0.625 176.155 175.510 0.033 0.000 1.077 117 N CA 0.525 53.591 53.050 0.027 0.000 0.702 117 N CB -1.023 37.474 38.487 0.017 0.000 0.886 117 N HN 0.436 nan 8.380 nan 0.000 0.549 118 L N -1.135 120.110 121.223 0.036 0.000 2.141 118 L HA -0.107 4.233 4.340 0.000 0.000 0.209 118 L C 2.114 179.010 176.870 0.043 0.000 1.094 118 L CA 1.135 55.998 54.840 0.038 0.000 0.763 118 L CB -0.234 41.846 42.059 0.035 0.000 0.908 118 L HN 0.386 nan 8.230 nan 0.000 0.437 119 S N -0.890 114.841 115.700 0.052 0.000 2.387 119 S HA -0.071 4.399 4.470 0.000 0.000 0.226 119 S C 1.225 175.868 174.600 0.071 0.000 1.026 119 S CA 1.083 59.320 58.200 0.062 0.000 0.972 119 S CB -0.208 63.040 63.200 0.079 0.000 0.814 119 S HN 0.642 nan 8.310 nan 0.000 0.477 123 A N 0.717 123.550 122.820 0.023 0.000 1.898 123 A HA 0.083 4.403 4.320 0.000 0.000 0.216 123 A C 1.929 179.491 177.584 -0.035 0.000 1.181 123 A CA 1.707 53.747 52.037 0.005 0.000 0.620 123 A CB -0.758 18.278 19.000 0.059 0.000 0.819 123 A HN 0.619 nan 8.150 nan 0.000 0.442 124 I N -0.418 120.153 120.570 0.000 0.000 2.163 124 I HA -0.250 3.920 4.170 0.000 0.000 0.243 124 I C 2.360 178.446 176.117 -0.051 0.000 1.085 124 I CA 1.303 62.588 61.300 -0.025 0.000 1.347 124 I CB -0.427 37.612 38.000 0.065 0.000 1.044 124 I HN 0.153 nan 8.210 nan 0.000 0.408 125 V N 0.344 120.241 119.914 -0.028 0.000 2.295 125 V HA -0.249 3.871 4.120 0.000 0.000 0.246 125 V C 2.471 178.525 176.094 -0.067 0.000 1.049 125 V CA 1.710 63.989 62.300 -0.036 0.000 1.024 125 V CB -0.428 31.387 31.823 -0.014 0.000 0.648 125 V HN 0.252 nan 8.190 nan 0.000 0.447 126 V N 0.354 120.221 119.914 -0.079 0.000 2.282 126 V HA -0.313 3.807 4.120 0.000 0.000 0.249 126 V C 2.663 178.669 176.094 -0.146 0.000 1.057 126 V CA 2.283 64.514 62.300 -0.116 0.000 1.032 126 V CB -1.184 30.570 31.823 -0.114 0.000 0.645 126 V HN 0.581 nan 8.190 nan 0.000 0.447 127 A N -0.271 122.459 122.820 -0.150 0.000 1.897 127 A HA 0.020 4.340 4.320 0.000 0.000 0.215 127 A C 2.402 179.889 177.584 -0.162 0.000 1.181 127 A CA 1.719 53.644 52.037 -0.186 0.000 0.620 127 A CB -0.718 18.131 19.000 -0.252 0.000 0.821 127 A HN 0.568 nan 8.150 nan 0.000 0.443 128 A N -0.078 122.665 122.820 -0.128 0.000 1.972 128 A HA 0.190 4.510 4.320 0.000 0.000 0.219 128 A C 2.313 179.843 177.584 -0.089 0.000 1.169 128 A CA 1.755 53.734 52.037 -0.097 0.000 0.635 128 A CB -0.801 18.160 19.000 -0.065 0.000 0.810 128 A HN 1.066 nan 8.150 nan 0.000 0.446 129 A N -1.872 120.888 122.820 -0.099 0.000 2.216 129 A HA 0.359 4.679 4.320 0.000 0.000 0.214 129 A C 1.834 179.347 177.584 -0.119 0.000 1.160 129 A CA 1.430 53.407 52.037 -0.100 0.000 0.725 129 A CB -0.860 18.076 19.000 -0.108 0.000 0.784 129 A HN 1.879 nan 8.150 nan 0.000 0.472 130 G N -2.480 106.238 108.800 -0.136 0.000 2.163 130 G HA2 -0.150 3.810 3.960 0.000 0.000 0.213 130 G HA3 -0.150 3.810 3.960 0.000 0.000 0.213 130 G C 0.052 174.836 174.900 -0.193 0.000 0.991 130 G CA 0.005 45.020 45.100 -0.141 0.000 0.653 130 G HN 0.747 nan 8.290 nan 0.000 0.518 131 V N 2.142 121.904 119.914 -0.254 0.000 2.407 131 V HA 0.473 4.593 4.120 0.000 0.000 0.278 131 V C -1.776 174.171 176.094 -0.244 0.000 1.037 131 V CA -1.679 60.401 62.300 -0.368 0.000 0.900 131 V CB 1.675 33.185 31.823 -0.521 0.000 0.983 131 V HN 0.090 nan 8.190 nan 0.000 0.459 132 P HA 0.132 nan 4.420 nan 0.000 0.267 132 P C -0.819 176.399 177.300 -0.137 0.000 1.205 132 P CA 0.160 63.171 63.100 -0.148 0.000 0.765 132 P CB 0.528 32.170 31.700 -0.097 0.000 0.828 133 V N 5.268 125.090 119.914 -0.153 0.000 2.409 133 V HA 0.343 4.463 4.120 0.000 0.000 0.291 133 V C -0.098 175.935 176.094 -0.103 0.000 1.020 133 V CA -0.592 61.635 62.300 -0.122 0.000 0.848 133 V CB 2.166 33.908 31.823 -0.135 0.000 0.990 133 V HN 0.265 nan 8.190 nan 0.000 0.430 134 V N 6.439 126.317 119.914 -0.060 0.000 2.380 134 V HA 0.515 4.635 4.120 0.000 0.000 0.286 134 V C -0.218 175.868 176.094 -0.013 0.000 1.015 134 V CA -0.416 61.855 62.300 -0.047 0.000 0.834 134 V CB 1.392 33.172 31.823 -0.072 0.000 1.009 134 V HN 0.891 nan 8.190 nan 0.000 0.428 135 K N 4.877 125.305 120.400 0.047 0.000 2.156 135 K HA 0.600 4.920 4.320 0.000 0.000 0.250 135 K C -0.872 175.723 176.600 -0.008 0.000 0.955 135 K CA -0.703 55.652 56.287 0.113 0.000 0.855 135 K CB 1.190 33.868 32.500 0.296 0.000 1.101 135 K HN 0.946 nan 8.250 nan 0.000 0.434 136 H N -0.491 118.477 119.070 -0.170 0.000 2.824 136 H HA 0.829 5.385 4.556 0.000 0.000 0.345 136 H C -0.210 174.990 175.328 -0.212 0.000 1.252 136 H CA -0.969 54.835 56.048 -0.406 0.000 1.246 136 H CB 1.610 31.209 29.762 -0.271 0.000 1.908 136 H HN 0.748 nan 8.280 nan 0.000 0.601 137 G N -0.002 108.580 108.800 -0.363 0.000 2.321 137 G HA2 0.362 4.322 3.960 0.000 0.000 0.296 137 G HA3 0.362 4.322 3.960 0.000 0.000 0.296 137 G C -1.824 173.231 174.900 0.258 0.000 1.287 137 G CA -0.489 44.623 45.100 0.019 0.000 0.846 137 G HN 1.025 nan 8.290 nan 0.000 0.508 138 N N -1.395 117.535 118.700 0.382 0.000 3.344 138 N HA 0.493 5.233 4.740 0.000 0.000 0.296 138 N C -0.140 175.598 175.510 0.381 0.000 1.571 138 N CA -1.037 52.328 53.050 0.525 0.000 0.844 138 N CB 0.437 39.084 38.487 0.267 0.000 1.718 138 N HN 0.695 nan 8.380 nan 0.000 0.589 139 R N -0.309 120.401 120.500 0.350 0.000 2.944 139 R HA 0.416 4.756 4.340 0.000 0.000 0.279 139 R C 0.261 176.639 176.300 0.129 0.000 1.048 139 R CA 0.062 56.274 56.100 0.187 0.000 1.196 139 R CB -0.146 30.258 30.300 0.174 0.000 1.134 139 R HN 0.734 nan 8.270 nan 0.000 0.525 140 A N 0.236 123.108 122.820 0.086 0.000 2.462 140 A HA 0.326 4.646 4.320 0.000 0.000 0.243 140 A C 0.993 178.619 177.584 0.070 0.000 1.076 140 A CA 0.519 52.598 52.037 0.070 0.000 0.773 140 A CB 0.538 19.568 19.000 0.049 0.000 1.010 140 A HN 0.838 nan 8.150 nan 0.000 0.493 141 A N 1.174 124.035 122.820 0.067 0.000 1.878 141 A HA 0.212 4.533 4.320 0.000 0.000 0.213 141 A C 2.029 179.645 177.584 0.054 0.000 1.192 141 A CA 1.958 54.033 52.037 0.064 0.000 0.619 141 A CB -0.260 18.782 19.000 0.070 0.000 0.837 141 A HN 1.599 nan 8.150 nan 0.000 0.446 142 S N -2.338 113.392 115.700 0.050 0.000 2.661 142 S HA 0.242 4.712 4.470 0.000 0.000 0.275 142 S C 0.584 175.205 174.600 0.035 0.000 1.075 142 S CA 0.643 58.868 58.200 0.042 0.000 1.251 142 S CB -0.300 62.927 63.200 0.045 0.000 1.167 142 S HN 0.320 nan 8.310 nan 0.000 0.648 143 S N 1.259 116.981 115.700 0.036 0.000 2.600 143 S HA 0.427 4.898 4.470 0.000 0.000 0.265 143 S C 1.052 175.667 174.600 0.026 0.000 1.325 143 S CA -0.388 57.830 58.200 0.029 0.000 1.002 143 S CB 0.663 63.882 63.200 0.032 0.000 0.921 143 S HN 0.354 nan 8.310 nan 0.000 0.554 144 L N 1.951 123.186 121.223 0.020 0.000 2.201 144 L HA 0.167 4.507 4.340 0.000 0.000 0.212 144 L C 1.018 177.896 176.870 0.014 0.000 1.105 144 L CA 1.338 56.187 54.840 0.016 0.000 0.775 144 L CB -0.368 41.698 42.059 0.011 0.000 0.913 144 L HN 0.509 nan 8.230 nan 0.000 0.440 145 S N -1.578 114.131 115.700 0.015 0.000 2.626 145 S HA 0.626 5.096 4.470 0.000 0.000 0.275 145 S C -0.148 174.462 174.600 0.017 0.000 1.175 145 S CA -0.498 57.709 58.200 0.010 0.000 0.982 145 S CB 0.606 63.804 63.200 -0.003 0.000 1.093 145 S HN 0.210 nan 8.310 nan 0.000 0.472 146 G N 2.052 110.868 108.800 0.026 0.000 2.562 146 G HA2 0.484 4.444 3.960 0.000 0.000 0.275 146 G HA3 0.484 4.444 3.960 0.000 0.000 0.275 146 G C 1.166 176.078 174.900 0.020 0.000 1.196 146 G CA -0.126 45.001 45.100 0.045 0.000 0.908 146 G HN 1.014 nan 8.290 nan 0.000 0.524 147 G N 0.004 108.830 108.800 0.043 0.000 2.469 147 G HA2 -0.027 3.933 3.960 0.000 0.000 0.220 147 G HA3 -0.027 3.933 3.960 0.000 0.000 0.220 147 G C 1.904 176.727 174.900 -0.128 0.000 1.136 147 G CA 1.851 46.952 45.100 0.001 0.000 0.759 147 G HN 0.926 nan 8.290 nan 0.000 0.562 148 A N 1.139 123.902 122.820 -0.096 0.000 1.873 148 A HA -0.036 4.284 4.320 0.000 0.000 0.215 148 A C 2.094 179.530 177.584 -0.246 0.000 1.186 148 A CA 1.919 53.790 52.037 -0.277 0.000 0.616 148 A CB -0.460 18.545 19.000 0.008 0.000 0.823 148 A HN 0.321 nan 8.150 nan 0.000 0.442 149 D N -0.137 120.198 120.400 -0.109 0.000 2.106 149 D HA -0.156 4.484 4.640 0.000 0.000 0.191 149 D C 1.991 178.215 176.300 -0.125 0.000 0.997 149 D CA 2.160 56.103 54.000 -0.095 0.000 0.834 149 D CB -0.819 39.960 40.800 -0.036 0.000 0.956 149 D HN 0.417 nan 8.370 nan 0.000 0.448 150 T N 1.967 116.454 114.554 -0.111 0.000 2.684 150 T HA -0.137 4.213 4.350 0.000 0.000 0.267 150 T C 2.349 176.945 174.700 -0.173 0.000 1.036 150 T CA 0.706 62.740 62.100 -0.111 0.000 1.148 150 T CB -0.478 68.347 68.868 -0.071 0.000 0.863 150 T HN 0.116 nan 8.240 nan 0.000 0.436 151 L N 0.607 121.670 121.223 -0.265 0.000 1.990 151 L HA -0.187 4.153 4.340 0.000 0.000 0.213 151 L C 2.814 179.476 176.870 -0.346 0.000 1.072 151 L CA 1.729 56.343 54.840 -0.377 0.000 0.755 151 L CB -0.601 41.083 42.059 -0.625 0.000 0.889 151 L HN 0.325 nan 8.230 nan 0.000 0.432 152 E N 0.033 120.039 120.200 -0.324 0.000 2.065 152 E HA -0.314 4.036 4.350 0.000 0.000 0.201 152 E C 2.204 178.698 176.600 -0.177 0.000 1.016 152 E CA 1.478 57.727 56.400 -0.252 0.000 0.818 152 E CB -0.126 29.441 29.700 -0.221 0.000 0.749 152 E HN 0.484 nan 8.360 nan 0.000 0.453 153 A N 0.446 123.181 122.820 -0.143 0.000 1.986 153 A HA -0.182 4.138 4.320 0.000 0.000 0.220 153 A C 2.055 179.578 177.584 -0.102 0.000 1.171 153 A CA 1.287 53.263 52.037 -0.103 0.000 0.640 153 A CB -0.545 18.407 19.000 -0.081 0.000 0.811 153 A HN 0.301 nan 8.150 nan 0.000 0.451 154 L N -1.646 119.499 121.223 -0.130 0.000 2.599 154 L HA 0.209 4.549 4.340 0.000 0.000 0.230 154 L C 1.673 178.467 176.870 -0.127 0.000 1.141 154 L CA 0.607 55.379 54.840 -0.113 0.000 0.877 154 L CB -0.046 41.943 42.059 -0.116 0.000 1.009 154 L HN 0.585 nan 8.230 nan 0.000 0.447 155 G N -0.516 108.192 108.800 -0.154 0.000 2.159 155 G HA2 -0.221 3.740 3.960 0.000 0.000 0.227 155 G HA3 -0.221 3.740 3.960 0.000 0.000 0.227 155 G C 0.133 174.906 174.900 -0.212 0.000 0.986 155 G CA -0.160 44.852 45.100 -0.146 0.000 0.651 155 G HN 0.055 nan 8.290 nan 0.000 0.523 156 V N 0.967 120.682 119.914 -0.332 0.000 2.498 156 V HA 0.520 4.640 4.120 0.000 0.000 0.279 156 V C 1.083 176.921 176.094 -0.426 0.000 1.048 156 V CA -0.570 61.411 62.300 -0.531 0.000 0.967 156 V CB 1.427 32.680 31.823 -0.949 0.000 0.988 156 V HN 0.435 nan 8.190 nan 0.000 0.473 157 R N 4.399 124.700 120.500 -0.331 0.000 2.288 157 R HA 0.213 4.553 4.340 0.000 0.000 0.330 157 R C 1.014 177.224 176.300 -0.150 0.000 1.069 157 R CA 0.111 56.110 56.100 -0.169 0.000 0.941 157 R CB 0.057 30.329 30.300 -0.047 0.000 0.998 157 R HN 0.780 nan 8.270 nan 0.000 0.452 158 I N 0.276 120.728 120.570 -0.197 0.000 3.030 158 I HA 0.125 4.295 4.170 0.000 0.000 0.270 158 I C 0.214 176.360 176.117 0.048 0.000 1.211 158 I CA 0.315 61.511 61.300 -0.172 0.000 1.479 158 I CB 0.052 37.736 38.000 -0.526 0.000 1.105 158 I HN 0.420 nan 8.210 nan 0.000 0.447 159 D N 2.571 122.997 120.400 0.042 0.000 3.072 159 D HA 0.237 4.877 4.640 0.000 0.000 0.250 159 D C 0.180 176.616 176.300 0.227 0.000 1.304 159 D CA -0.272 53.857 54.000 0.215 0.000 0.861 159 D CB -0.421 40.473 40.800 0.156 0.000 1.062 159 D HN 0.375 nan 8.370 nan 0.000 0.481 160 L N -0.244 121.148 121.223 0.282 0.000 2.439 160 L HA 0.569 4.909 4.340 0.000 0.000 0.261 160 L C 1.350 178.391 176.870 0.286 0.000 1.153 160 L CA -0.899 54.099 54.840 0.264 0.000 0.808 160 L CB 0.909 43.155 42.059 0.312 0.000 1.126 160 L HN 0.120 nan 8.230 nan 0.000 0.460 161 G N -0.079 108.821 108.800 0.166 0.000 2.522 161 G HA2 0.376 4.336 3.960 0.000 0.000 0.304 161 G HA3 0.376 4.336 3.960 0.000 0.000 0.304 161 G C -1.973 173.058 174.900 0.219 0.000 1.210 161 G CA -1.124 44.000 45.100 0.040 0.000 0.960 161 G HN 0.420 nan 8.290 nan 0.000 0.497 162 P HA -0.157 nan 4.420 nan 0.000 0.218 162 P C 0.821 178.261 177.300 0.232 0.000 1.152 162 P CA 1.554 64.857 63.100 0.339 0.000 0.857 162 P CB 0.239 32.068 31.700 0.215 0.000 0.787 163 D N -1.189 119.305 120.400 0.156 0.000 2.097 163 D HA -0.081 4.559 4.640 0.000 0.000 0.197 163 D C 1.931 178.338 176.300 0.177 0.000 0.984 163 D CA 0.899 54.982 54.000 0.138 0.000 0.826 163 D CB -0.499 40.360 40.800 0.098 0.000 0.973 163 D HN 0.104 nan 8.370 nan 0.000 0.460 164 L N -0.015 121.334 121.223 0.209 0.000 2.240 164 L HA -0.057 4.283 4.340 0.000 0.000 0.211 164 L C 2.188 179.274 176.870 0.360 0.000 1.106 164 L CA 0.217 55.237 54.840 0.300 0.000 0.793 164 L CB -0.112 42.099 42.059 0.255 0.000 0.927 164 L HN 0.026 nan 8.230 nan 0.000 0.446 165 V N 0.341 120.437 119.914 0.304 0.000 2.343 165 V HA -0.285 3.835 4.120 0.000 0.000 0.247 165 V C 2.783 178.957 176.094 0.134 0.000 1.051 165 V CA 1.864 64.309 62.300 0.241 0.000 1.036 165 V CB -0.787 31.164 31.823 0.214 0.000 0.654 165 V HN 0.478 nan 8.190 nan 0.000 0.451 166 A N -0.407 122.494 122.820 0.135 0.000 1.902 166 A HA -0.231 4.089 4.320 0.000 0.000 0.217 166 A C 2.396 180.016 177.584 0.060 0.000 1.181 166 A CA 1.884 53.967 52.037 0.077 0.000 0.623 166 A CB -0.507 18.544 19.000 0.086 0.000 0.818 166 A HN 0.466 nan 8.150 nan 0.000 0.443 167 R N -0.870 119.709 120.500 0.131 0.000 2.075 167 R HA -0.086 4.254 4.340 0.000 0.000 0.232 167 R C 2.646 178.901 176.300 -0.076 0.000 1.126 167 R CA 1.314 57.503 56.100 0.148 0.000 0.963 167 R CB -0.341 30.174 30.300 0.359 0.000 0.858 167 R HN 0.543 nan 8.270 nan 0.000 0.435 168 S N 0.860 116.407 115.700 -0.255 0.000 2.369 168 S HA -0.193 4.277 4.470 0.000 0.000 0.225 168 S C 1.864 176.186 174.600 -0.464 0.000 1.043 168 S CA 1.393 59.100 58.200 -0.821 0.000 1.074 168 S CB -0.328 62.706 63.200 -0.277 0.000 0.962 168 S HN 0.314 nan 8.310 nan 0.000 0.433 169 L N 0.731 121.812 121.223 -0.236 0.000 1.971 169 L HA -0.218 4.122 4.340 0.000 0.000 0.215 169 L C 2.724 179.485 176.870 -0.181 0.000 1.072 169 L CA 1.875 56.599 54.840 -0.194 0.000 0.758 169 L CB -0.758 41.238 42.059 -0.105 0.000 0.889 169 L HN 0.479 nan 8.230 nan 0.000 0.433 170 A N -0.726 122.020 122.820 -0.123 0.000 1.902 170 A HA -0.230 4.090 4.320 0.000 0.000 0.217 170 A C 1.975 179.499 177.584 -0.100 0.000 1.181 170 A CA 1.978 53.965 52.037 -0.083 0.000 0.623 170 A CB -0.383 18.601 19.000 -0.027 0.000 0.818 170 A HN 0.634 nan 8.150 nan 0.000 0.443 171 E N -1.132 118.982 120.200 -0.143 0.000 2.364 171 E HA 0.091 4.441 4.350 0.000 0.000 0.196 171 E C 1.409 177.907 176.600 -0.170 0.000 0.990 171 E CA 0.622 56.958 56.400 -0.107 0.000 0.886 171 E CB 0.383 30.082 29.700 -0.001 0.000 0.866 171 E HN 0.401 nan 8.360 nan 0.000 0.493 172 V N -0.638 119.087 119.914 -0.315 0.000 3.263 172 V HA 0.234 4.354 4.120 0.000 0.000 0.248 172 V C 1.535 177.440 176.094 -0.315 0.000 1.145 172 V CA 0.836 62.945 62.300 -0.318 0.000 1.107 172 V CB 0.615 32.157 31.823 -0.470 0.000 0.797 172 V HN 0.436 nan 8.190 nan 0.000 0.467 173 G N 0.777 109.396 108.800 -0.302 0.000 2.194 173 G HA2 -0.239 3.721 3.960 0.000 0.000 0.236 173 G HA3 -0.239 3.721 3.960 0.000 0.000 0.236 173 G C -0.080 174.620 174.900 -0.333 0.000 0.987 173 G CA 0.302 45.236 45.100 -0.277 0.000 0.635 173 G HN 0.523 nan 8.290 nan 0.000 0.520 174 I N -0.289 120.000 120.570 -0.467 0.000 2.775 174 I HA 0.686 4.856 4.170 0.000 0.000 0.295 174 I C -0.227 175.622 176.117 -0.447 0.000 1.287 174 I CA -0.207 60.781 61.300 -0.521 0.000 1.029 174 I CB 1.863 39.353 38.000 -0.851 0.000 1.282 174 I HN 0.467 nan 8.210 nan 0.000 0.426 175 G N 5.039 113.745 108.800 -0.156 0.000 2.612 175 G HA2 0.623 4.583 3.960 0.000 0.000 0.298 175 G HA3 0.623 4.583 3.960 0.000 0.000 0.298 175 G C -2.300 172.764 174.900 0.272 0.000 1.336 175 G CA -0.540 44.617 45.100 0.095 0.000 0.953 175 G HN 0.501 nan 8.290 nan 0.000 0.482 176 F N 1.575 121.688 119.950 0.271 0.000 2.460 176 F HA 0.491 5.018 4.527 0.000 0.000 0.341 176 F C -0.216 175.666 175.800 0.136 0.000 1.130 176 F CA -0.991 57.153 58.000 0.240 0.000 0.962 176 F CB 1.213 40.407 39.000 0.323 0.000 1.171 176 F HN 0.490 nan 8.300 nan 0.000 0.436 177 C N 7.178 126.124 119.300 -0.590 0.000 2.281 177 C HA 0.275 4.735 4.460 0.000 0.000 0.336 177 C C -0.131 174.538 174.990 -0.534 0.000 1.217 177 C CA -0.778 57.819 59.018 -0.701 0.000 1.730 177 C CB -1.108 25.978 27.740 -1.089 0.000 2.338 177 C HN 0.631 nan 8.230 nan 0.000 0.521 178 F N 3.488 123.332 119.950 -0.176 0.000 2.506 178 F HA 0.395 4.922 4.527 0.000 0.000 0.371 178 F C 1.208 177.136 175.800 0.213 0.000 1.078 178 F CA -0.705 57.336 58.000 0.069 0.000 1.195 178 F CB 0.448 39.642 39.000 0.323 0.000 1.099 178 F HN 0.769 nan 8.300 nan 0.000 0.548 179 A N 7.804 130.669 122.820 0.075 0.000 1.873 179 A HA -0.145 4.176 4.320 0.000 0.000 0.218 179 A C -0.533 177.063 177.584 0.018 0.000 1.193 179 A CA 1.799 53.922 52.037 0.143 0.000 0.629 179 A CB -2.009 17.045 19.000 0.090 0.000 0.826 179 A HN 0.655 nan 8.150 nan 0.000 0.447 180 P HA -0.151 nan 4.420 nan 0.000 0.219 180 P C 1.543 178.700 177.300 -0.238 0.000 1.146 180 P CA 1.530 64.425 63.100 -0.342 0.000 0.808 180 P CB -0.021 31.326 31.700 -0.588 0.000 0.779 181 R N -1.655 118.715 120.500 -0.216 0.000 2.200 181 R HA 0.102 4.442 4.340 0.000 0.000 0.208 181 R C 1.362 177.421 176.300 -0.402 0.000 1.033 181 R CA 1.281 57.266 56.100 -0.192 0.000 1.000 181 R CB -0.888 29.447 30.300 0.057 0.000 0.906 181 R HN 0.122 nan 8.270 nan 0.000 0.462 182 F N -1.186 118.638 119.950 -0.209 0.000 2.712 182 F HA 0.310 4.837 4.527 0.000 0.000 0.297 182 F C 0.209 175.833 175.800 -0.293 0.000 1.114 182 F CA -0.204 57.628 58.000 -0.280 0.000 1.305 182 F CB 0.426 39.239 39.000 -0.312 0.000 1.086 182 F HN -0.045 nan 8.300 nan 0.000 0.599 183 H N 1.795 120.988 119.070 0.205 0.000 2.551 183 H HA 0.295 4.851 4.556 0.000 0.000 0.321 183 H C -2.264 173.124 175.328 0.100 0.000 1.028 183 H CA -2.087 54.065 56.048 0.173 0.000 1.215 183 H CB 0.809 30.655 29.762 0.140 0.000 1.414 183 H HN -0.111 nan 8.280 nan 0.000 0.480 184 P HA 0.003 nan 4.420 nan 0.000 0.272 184 P C 0.536 177.887 177.300 0.085 0.000 1.223 184 P CA -0.158 63.020 63.100 0.129 0.000 0.784 184 P CB 1.272 33.056 31.700 0.139 0.000 0.923 185 S N 1.114 116.816 115.700 0.004 0.000 2.652 185 S HA 0.505 4.975 4.470 0.000 0.000 0.267 185 S C -0.694 173.877 174.600 -0.048 0.000 1.201 185 S CA -0.416 57.730 58.200 -0.090 0.000 0.996 185 S CB -0.106 62.989 63.200 -0.176 0.000 1.054 185 S HN 0.456 nan 8.310 nan 0.000 0.561 186 Y N -0.868 119.410 120.300 -0.037 0.000 2.576 186 Y HA 0.632 5.182 4.550 0.000 0.000 0.346 186 Y C -0.094 175.764 175.900 -0.070 0.000 1.018 186 Y CA -1.436 56.623 58.100 -0.069 0.000 1.050 186 Y CB 0.465 38.880 38.460 -0.076 0.000 1.280 186 Y HN 0.625 nan 8.280 nan 0.000 0.474 187 R N 1.435 121.967 120.500 0.053 0.000 2.537 187 R HA 0.022 4.362 4.340 0.000 0.000 0.281 187 R C -0.497 175.766 176.300 -0.062 0.000 0.988 187 R CA 1.380 57.392 56.100 -0.148 0.000 1.077 187 R CB -0.468 29.648 30.300 -0.306 0.000 0.932 187 R HN 1.124 nan 8.270 nan 0.000 0.409 188 H N 0.260 119.357 119.070 0.043 0.000 3.428 188 H HA -0.233 4.323 4.556 0.000 0.000 0.204 188 H C 1.055 176.396 175.328 0.021 0.000 1.078 188 H CA 0.537 56.614 56.048 0.048 0.000 1.183 188 H CB -1.235 28.579 29.762 0.086 0.000 1.132 188 H HN 0.759 nan 8.280 nan 0.000 0.323 189 A N 0.875 123.645 122.820 -0.083 0.000 1.933 189 A HA 0.101 4.421 4.320 0.000 0.000 0.218 189 A C 2.481 179.999 177.584 -0.110 0.000 1.175 189 A CA 1.849 53.691 52.037 -0.324 0.000 0.628 189 A CB -0.656 17.784 19.000 -0.934 0.000 0.814 189 A HN 0.601 nan 8.150 nan 0.000 0.444 190 A N -0.226 122.549 122.820 -0.075 0.000 1.897 190 A HA 0.278 4.599 4.320 0.000 0.000 0.215 190 A C 2.502 180.089 177.584 0.005 0.000 1.181 190 A CA 1.757 53.773 52.037 -0.034 0.000 0.620 190 A CB -1.004 17.976 19.000 -0.033 0.000 0.821 190 A HN 0.958 nan 8.150 nan 0.000 0.443 191 A N -0.287 122.550 122.820 0.028 0.000 1.865 191 A HA -0.047 4.273 4.320 0.000 0.000 0.217 191 A C 2.242 179.843 177.584 0.029 0.000 1.191 191 A CA 1.975 54.030 52.037 0.030 0.000 0.623 191 A CB -1.144 17.881 19.000 0.042 0.000 0.826 191 A HN 0.399 nan 8.150 nan 0.000 0.444 192 V N 0.539 120.489 119.914 0.059 0.000 2.255 192 V HA -0.324 3.796 4.120 0.000 0.000 0.247 192 V C 2.725 178.849 176.094 0.049 0.000 1.051 192 V CA 2.567 64.907 62.300 0.066 0.000 1.018 192 V CB -0.941 30.972 31.823 0.150 0.000 0.641 192 V HN 0.767 nan 8.190 nan 0.000 0.445 193 R N 0.209 120.741 120.500 0.054 0.000 2.083 193 R HA -0.234 4.106 4.340 0.000 0.000 0.237 193 R C 2.458 178.770 176.300 0.020 0.000 1.137 193 R CA 2.195 58.318 56.100 0.038 0.000 0.951 193 R CB -0.427 29.891 30.300 0.030 0.000 0.851 193 R HN 0.417 nan 8.270 nan 0.000 0.434 194 R N 0.482 120.991 120.500 0.015 0.000 2.103 194 R HA -0.190 4.150 4.340 0.000 0.000 0.234 194 R C 2.170 178.474 176.300 0.006 0.000 1.132 194 R CA 2.497 58.602 56.100 0.009 0.000 0.925 194 R CB -0.221 30.083 30.300 0.007 0.000 0.842 194 R HN 0.463 nan 8.270 nan 0.000 0.430 195 E N -0.351 119.851 120.200 0.004 0.000 2.110 195 E HA -0.190 4.160 4.350 0.000 0.000 0.193 195 E C 1.914 178.510 176.600 -0.006 0.000 0.988 195 E CA 0.962 57.359 56.400 -0.004 0.000 0.804 195 E CB 0.030 29.724 29.700 -0.010 0.000 0.745 195 E HN 0.337 nan 8.360 nan 0.000 0.458 196 I N -0.765 119.802 120.570 -0.005 0.000 2.494 196 I HA 0.041 4.211 4.170 0.000 0.000 0.250 196 I C 1.862 177.974 176.117 -0.009 0.000 1.112 196 I CA 1.316 62.608 61.300 -0.013 0.000 1.438 196 I CB -0.816 37.172 38.000 -0.021 0.000 1.111 196 I HN 0.288 nan 8.210 nan 0.000 0.431 197 G N 1.345 110.145 108.800 -0.000 0.000 2.148 197 G HA2 -0.183 3.777 3.960 0.000 0.000 0.254 197 G HA3 -0.183 3.777 3.960 0.000 0.000 0.254 197 G C 0.375 175.279 174.900 0.007 0.000 0.981 197 G CA 0.513 45.616 45.100 0.005 0.000 0.670 197 G HN 0.493 nan 8.290 nan 0.000 0.528 198 V N -2.992 116.922 119.914 0.000 0.000 2.962 198 V HA 0.933 5.054 4.120 0.000 0.000 0.313 198 V C -2.053 174.041 176.094 -0.000 0.000 1.099 198 V CA -2.224 60.076 62.300 0.001 0.000 0.971 198 V CB 1.940 33.756 31.823 -0.011 0.000 1.028 198 V HN 0.166 nan 8.190 nan 0.000 0.430 199 P HA 0.472 nan 4.420 nan 0.000 0.274 199 P C -0.294 176.986 177.300 -0.033 0.000 1.231 199 P CA 0.202 63.311 63.100 0.015 0.000 0.790 199 P CB 1.205 32.934 31.700 0.049 0.000 0.951 200 T N -3.237 111.285 114.554 -0.053 0.000 2.831 200 T HA 0.185 4.535 4.350 0.000 0.000 0.287 200 T C 0.907 175.550 174.700 -0.095 0.000 1.070 200 T CA -0.606 61.408 62.100 -0.143 0.000 1.010 200 T CB 0.906 69.594 68.868 -0.301 0.000 1.264 200 T HN 0.062 nan 8.240 nan 0.000 0.532 201 V N 0.436 120.262 119.914 -0.146 0.000 2.546 201 V HA -0.083 4.037 4.120 0.000 0.000 0.254 201 V C 2.033 178.214 176.094 0.144 0.000 1.076 201 V CA 1.850 64.115 62.300 -0.057 0.000 1.087 201 V CB -1.374 30.386 31.823 -0.106 0.000 0.674 201 V HN 0.792 nan 8.190 nan 0.000 0.470 202 F N 0.957 120.882 119.950 -0.043 0.000 2.192 202 F HA -0.122 4.405 4.527 0.000 0.000 0.301 202 F C 2.183 177.988 175.800 0.008 0.000 1.079 202 F CA 1.343 59.343 58.000 0.001 0.000 1.303 202 F CB -1.070 37.958 39.000 0.046 0.000 1.024 202 F HN 0.389 nan 8.300 nan 0.000 0.494 203 N N -0.185 118.634 118.700 0.197 0.000 2.336 203 N HA 0.073 4.813 4.740 0.000 0.000 0.189 203 N C 1.487 177.049 175.510 0.087 0.000 1.113 203 N CA 0.296 53.416 53.050 0.117 0.000 0.858 203 N CB 0.383 38.929 38.487 0.099 0.000 0.970 203 N HN 0.313 nan 8.380 nan 0.000 0.471 204 L N 0.147 121.418 121.223 0.080 0.000 2.693 204 L HA 0.280 4.620 4.340 0.000 0.000 0.235 204 L C 1.290 178.200 176.870 0.066 0.000 1.127 204 L CA 0.146 55.035 54.840 0.081 0.000 0.914 204 L CB 0.290 42.373 42.059 0.040 0.000 1.193 204 L HN -0.010 nan 8.230 nan 0.000 0.502 205 L N -0.699 120.553 121.223 0.049 0.000 2.607 205 L HA 0.200 4.540 4.340 0.000 0.000 0.228 205 L C 2.333 179.233 176.870 0.050 0.000 1.123 205 L CA 0.196 55.053 54.840 0.028 0.000 0.890 205 L CB -0.310 41.752 42.059 0.005 0.000 1.103 205 L HN 0.252 nan 8.230 nan 0.000 0.468 206 G N 2.068 110.907 108.800 0.064 0.000 2.513 206 G HA2 -0.239 3.722 3.960 0.000 0.000 0.219 206 G HA3 -0.239 3.722 3.960 0.000 0.000 0.219 206 G C -0.675 174.405 174.900 0.300 0.000 1.160 206 G CA 0.840 46.016 45.100 0.125 0.000 0.767 206 G HN 0.300 nan 8.290 nan 0.000 0.571 207 P HA -0.031 nan 4.420 nan 0.000 0.218 207 P C 1.596 179.091 177.300 0.325 0.000 1.146 207 P CA 0.785 64.080 63.100 0.325 0.000 0.813 207 P CB -0.059 31.838 31.700 0.327 0.000 0.778 208 L N -1.854 119.442 121.223 0.122 0.000 2.607 208 L HA 0.124 4.465 4.340 0.000 0.000 0.228 208 L C 1.046 177.922 176.870 0.009 0.000 1.123 208 L CA 0.808 55.611 54.840 -0.061 0.000 0.890 208 L CB -0.376 41.550 42.059 -0.221 0.000 1.103 208 L HN 0.076 nan 8.230 nan 0.000 0.468 209 T N -5.077 109.528 114.554 0.085 0.000 3.393 209 T HA 0.118 4.468 4.350 0.000 0.000 0.298 209 T C 0.418 175.102 174.700 -0.026 0.000 1.004 209 T CA -0.532 61.618 62.100 0.083 0.000 0.956 209 T CB -0.280 68.649 68.868 0.102 0.000 1.182 209 T HN -0.036 nan 8.240 nan 0.000 0.497 210 N N 3.057 121.599 118.700 -0.263 0.000 2.440 210 N HA 0.139 4.879 4.740 0.000 0.000 0.265 210 N C -1.731 173.597 175.510 -0.304 0.000 1.239 210 N CA -1.514 51.149 53.050 -0.646 0.000 0.909 210 N CB 1.697 39.994 38.487 -0.317 0.000 1.066 210 N HN 0.083 nan 8.380 nan 0.000 0.474 211 P HA -0.046 nan 4.420 nan 0.000 0.218 211 P C 0.501 177.738 177.300 -0.106 0.000 1.149 211 P CA 1.118 64.126 63.100 -0.153 0.000 0.817 211 P CB 0.183 31.770 31.700 -0.187 0.000 0.785 212 A N -0.412 122.312 122.820 -0.162 0.000 2.206 212 A HA -0.034 4.286 4.320 0.000 0.000 0.211 212 A C 0.775 178.325 177.584 -0.057 0.000 1.158 212 A CA 0.083 52.064 52.037 -0.093 0.000 0.761 212 A CB -0.895 18.038 19.000 -0.112 0.000 0.801 212 A HN 0.055 nan 8.150 nan 0.000 0.473 213 R N -1.271 119.194 120.500 -0.058 0.000 3.322 213 R HA -0.124 4.216 4.340 0.000 0.000 0.253 213 R C -2.306 173.996 176.300 0.003 0.000 0.987 213 R CA 0.543 56.636 56.100 -0.012 0.000 0.666 213 R CB -2.119 28.181 30.300 0.000 0.000 1.072 213 R HN 0.507 nan 8.270 nan 0.000 0.447 214 P HA -0.019 nan 4.420 nan 0.000 0.269 214 P C -0.008 177.303 177.300 0.017 0.000 1.209 214 P CA 0.095 63.194 63.100 -0.002 0.000 0.776 214 P CB 0.580 32.272 31.700 -0.013 0.000 0.876 215 R N 0.715 121.221 120.500 0.009 0.000 2.300 215 R HA 0.331 4.671 4.340 0.000 0.000 0.199 215 R C 0.756 177.043 176.300 -0.022 0.000 0.920 215 R CA 0.218 56.325 56.100 0.012 0.000 1.046 215 R CB 0.293 30.596 30.300 0.005 0.000 0.984 215 R HN 0.544 nan 8.270 nan 0.000 0.493 216 A N 0.056 122.855 122.820 -0.036 0.000 2.413 216 A HA 0.843 5.163 4.320 0.000 0.000 0.307 216 A C -0.543 176.986 177.584 -0.091 0.000 1.087 216 A CA -0.602 51.396 52.037 -0.064 0.000 0.750 216 A CB 1.933 20.922 19.000 -0.017 0.000 1.296 216 A HN 0.191 nan 8.150 nan 0.000 0.423 217 G N -0.167 108.553 108.800 -0.133 0.000 2.596 217 G HA2 0.507 4.467 3.960 0.000 0.000 0.296 217 G HA3 0.507 4.467 3.960 0.000 0.000 0.296 217 G C -1.906 172.913 174.900 -0.135 0.000 1.513 217 G CA -0.510 44.505 45.100 -0.141 0.000 0.851 217 G HN 0.989 nan 8.290 nan 0.000 0.548 218 L N 2.826 123.999 121.223 -0.083 0.000 2.276 218 L HA 0.589 4.929 4.340 0.000 0.000 0.286 218 L C -0.889 175.972 176.870 -0.016 0.000 1.024 218 L CA -0.780 54.028 54.840 -0.052 0.000 0.826 218 L CB 0.907 42.940 42.059 -0.044 0.000 1.211 218 L HN 0.343 nan 8.230 nan 0.000 0.422 219 I N 5.264 125.833 120.570 -0.003 0.000 2.359 219 I HA 0.328 4.498 4.170 0.000 0.000 0.284 219 I C 0.838 177.021 176.117 0.110 0.000 1.018 219 I CA -0.449 60.884 61.300 0.055 0.000 1.173 219 I CB 1.103 39.132 38.000 0.048 0.000 1.326 219 I HN 0.561 nan 8.210 nan 0.000 0.462 220 G N 4.900 113.767 108.800 0.111 0.000 2.353 220 G HA2 0.380 4.340 3.960 0.000 0.000 0.284 220 G HA3 0.380 4.340 3.960 0.000 0.000 0.284 220 G C -0.698 174.289 174.900 0.144 0.000 1.172 220 G CA -0.188 44.990 45.100 0.129 0.000 0.854 220 G HN 0.658 nan 8.290 nan 0.000 0.485 221 C N 2.809 122.220 119.300 0.185 0.000 2.396 221 C HA 0.650 5.110 4.460 0.000 0.000 0.321 221 C C 1.455 176.573 174.990 0.214 0.000 1.233 221 C CA 0.024 59.142 59.018 0.168 0.000 1.440 221 C CB 0.784 28.591 27.740 0.111 0.000 2.110 221 C HN 0.952 nan 8.230 nan 0.000 0.473 222 A N 3.962 126.795 122.820 0.021 0.000 2.119 222 A HA 0.238 4.558 4.320 0.000 0.000 0.217 222 A C 0.233 177.587 177.584 -0.384 0.000 1.153 222 A CA 0.895 52.819 52.037 -0.189 0.000 0.692 222 A CB -0.191 18.495 19.000 -0.524 0.000 0.799 222 A HN 0.755 nan 8.150 nan 0.000 0.458 223 F N -1.582 118.364 119.950 -0.008 0.000 2.445 223 F HA 0.569 5.096 4.527 0.000 0.000 0.348 223 F C 1.212 176.851 175.800 -0.268 0.000 1.125 223 F CA -0.422 57.502 58.000 -0.127 0.000 0.983 223 F CB 1.270 40.228 39.000 -0.071 0.000 1.198 223 F HN 0.062 nan 8.300 nan 0.000 0.436 224 A N 1.821 124.470 122.820 -0.286 0.000 1.948 224 A HA -0.243 4.077 4.320 0.000 0.000 0.220 224 A C 2.084 179.599 177.584 -0.115 0.000 1.177 224 A CA 2.341 54.250 52.037 -0.214 0.000 0.636 224 A CB -0.539 18.410 19.000 -0.085 0.000 0.815 224 A HN 0.789 nan 8.150 nan 0.000 0.449 225 D N -0.194 120.183 120.400 -0.038 0.000 2.137 225 D HA -0.114 4.526 4.640 0.000 0.000 0.202 225 D C 1.765 177.996 176.300 -0.115 0.000 0.970 225 D CA 1.194 55.164 54.000 -0.049 0.000 0.837 225 D CB -0.866 39.926 40.800 -0.013 0.000 0.981 225 D HN 0.324 nan 8.370 nan 0.000 0.475 226 L N 0.869 122.041 121.223 -0.085 0.000 2.131 226 L HA 0.041 4.381 4.340 0.000 0.000 0.210 226 L C 2.316 179.069 176.870 -0.194 0.000 1.092 226 L CA 1.782 56.558 54.840 -0.107 0.000 0.759 226 L CB -0.913 41.115 42.059 -0.053 0.000 0.903 226 L HN 0.122 nan 8.230 nan 0.000 0.435 227 A N -0.829 121.796 122.820 -0.326 0.000 1.873 227 A HA -0.234 4.087 4.320 0.000 0.000 0.215 227 A C 2.319 179.365 177.584 -0.897 0.000 1.186 227 A CA 1.559 53.254 52.037 -0.571 0.000 0.616 227 A CB -0.685 17.845 19.000 -0.784 0.000 0.823 227 A HN 0.581 nan 8.150 nan 0.000 0.442 228 E N -0.271 119.270 120.200 -1.097 0.000 2.051 228 E HA -0.072 4.279 4.350 0.000 0.000 0.192 228 E C 0.787 177.163 176.600 -0.375 0.000 0.991 228 E CA 0.794 56.636 56.400 -0.930 0.000 0.799 228 E CB -0.210 29.287 29.700 -0.339 0.000 0.748 228 E HN 0.305 nan 8.360 nan 0.000 0.449 232 G N 0.336 109.156 108.800 0.033 0.000 2.408 232 G HA2 0.088 4.048 3.960 0.000 0.000 0.217 232 G HA3 0.088 4.048 3.960 0.000 0.000 0.217 232 G C 1.415 176.320 174.900 0.007 0.000 1.150 232 G CA 1.759 46.877 45.100 0.031 0.000 0.776 232 G HN 0.545 nan 8.290 nan 0.000 0.542 233 V N 0.523 120.398 119.914 -0.065 0.000 2.307 233 V HA -0.108 4.012 4.120 0.000 0.000 0.245 233 V C 2.489 178.523 176.094 -0.099 0.000 1.045 233 V CA 1.467 63.688 62.300 -0.132 0.000 1.024 233 V CB -0.692 30.975 31.823 -0.259 0.000 0.651 233 V HN 0.276 nan 8.190 nan 0.000 0.449 234 F N 1.092 121.044 119.950 0.004 0.000 2.095 234 F HA -0.198 4.329 4.527 0.000 0.000 0.298 234 F C 2.524 178.335 175.800 0.018 0.000 1.104 234 F CA 1.475 59.483 58.000 0.014 0.000 1.232 234 F CB -1.370 37.644 39.000 0.023 0.000 0.987 234 F HN 0.093 nan 8.300 nan 0.000 0.475 235 A N 0.127 123.076 122.820 0.215 0.000 1.903 235 A HA -0.230 4.090 4.320 0.000 0.000 0.219 235 A C 2.399 180.036 177.584 0.089 0.000 1.191 235 A CA 2.438 54.553 52.037 0.130 0.000 0.638 235 A CB -1.452 17.611 19.000 0.104 0.000 0.823 235 A HN 0.352 nan 8.150 nan 0.000 0.451 236 A N -1.055 121.804 122.820 0.064 0.000 2.066 236 A HA -0.049 4.272 4.320 0.000 0.000 0.218 236 A C 2.099 179.707 177.584 0.041 0.000 1.157 236 A CA 1.112 53.172 52.037 0.039 0.000 0.670 236 A CB -0.367 18.642 19.000 0.015 0.000 0.804 236 A HN 0.545 nan 8.150 nan 0.000 0.453 237 R N -1.736 118.802 120.500 0.063 0.000 2.307 237 R HA 0.113 4.453 4.340 0.000 0.000 0.199 237 R C 1.187 177.530 176.300 0.072 0.000 1.000 237 R CA 0.715 56.856 56.100 0.068 0.000 1.023 237 R CB -0.355 30.009 30.300 0.107 0.000 0.908 237 R HN 0.503 nan 8.270 nan 0.000 0.473 238 R N 0.556 121.099 120.500 0.072 0.000 3.651 238 R HA -0.172 4.169 4.340 0.000 0.000 0.292 238 R C -0.047 176.289 176.300 0.061 0.000 1.161 238 R CA 1.229 57.364 56.100 0.057 0.000 0.787 238 R CB -3.410 26.911 30.300 0.035 0.000 1.249 238 R HN 0.225 nan 8.270 nan 0.000 0.476 239 S N -0.431 115.327 115.700 0.097 0.000 2.652 239 S HA 0.647 5.117 4.470 0.000 0.000 0.270 239 S C 0.535 175.146 174.600 0.018 0.000 1.243 239 S CA 0.251 58.493 58.200 0.071 0.000 0.999 239 S CB 1.748 65.034 63.200 0.145 0.000 0.973 239 S HN 1.046 nan 8.310 nan 0.000 0.544 240 S N 1.746 117.429 115.700 -0.029 0.000 2.532 240 S HA 0.581 5.052 4.470 0.000 0.000 0.318 240 S C -1.003 173.542 174.600 -0.093 0.000 1.083 240 S CA -0.515 57.661 58.200 -0.039 0.000 1.131 240 S CB -0.227 62.950 63.200 -0.037 0.000 0.973 240 S HN 0.426 nan 8.310 nan 0.000 0.468 241 V N 6.192 126.043 119.914 -0.104 0.000 2.789 241 V HA 0.497 4.617 4.120 0.000 0.000 0.311 241 V C -0.656 175.409 176.094 -0.048 0.000 1.073 241 V CA -0.844 61.343 62.300 -0.188 0.000 0.921 241 V CB 2.175 33.686 31.823 -0.519 0.000 1.009 241 V HN 0.794 nan 8.190 nan 0.000 0.426 242 L N 4.648 125.858 121.223 -0.021 0.000 2.262 242 L HA 0.528 4.869 4.340 0.000 0.000 0.288 242 L C -0.480 176.447 176.870 0.095 0.000 1.035 242 L CA -0.662 54.232 54.840 0.091 0.000 0.820 242 L CB 1.403 43.530 42.059 0.114 0.000 1.204 242 L HN 0.331 nan 8.230 nan 0.000 0.424 243 V N 4.429 124.464 119.914 0.202 0.000 2.461 243 V HA 0.366 4.486 4.120 0.000 0.000 0.275 243 V C 0.251 176.621 176.094 0.459 0.000 1.047 243 V CA -0.539 61.923 62.300 0.270 0.000 0.955 243 V CB 1.640 33.612 31.823 0.249 0.000 0.988 243 V HN 0.565 nan 8.190 nan 0.000 0.471 244 V N 2.204 122.340 119.914 0.369 0.000 2.709 244 V HA 0.764 4.884 4.120 0.000 0.000 0.308 244 V C -1.036 175.314 176.094 0.427 0.000 1.062 244 V CA -0.680 61.841 62.300 0.368 0.000 0.901 244 V CB 1.850 33.777 31.823 0.172 0.000 1.003 244 V HN 0.971 nan 8.190 nan 0.000 0.425 245 H N 2.833 122.116 119.070 0.354 0.000 2.924 245 H HA 0.711 5.267 4.556 0.000 0.000 0.333 245 H C 0.286 175.709 175.328 0.158 0.000 0.979 245 H CA 0.471 56.681 56.048 0.271 0.000 1.326 245 H CB 1.483 31.506 29.762 0.434 0.000 1.600 245 H HN 1.267 nan 8.280 nan 0.000 0.520 246 G N 2.910 111.523 108.800 -0.311 0.000 2.305 246 G HA2 -0.052 3.908 3.960 0.000 0.000 0.243 246 G HA3 -0.052 3.908 3.960 0.000 0.000 0.243 246 G C 0.260 174.929 174.900 -0.385 0.000 1.288 246 G CA -0.270 44.676 45.100 -0.257 0.000 0.901 246 G HN 0.827 nan 8.290 nan 0.000 0.516 247 D N 0.944 121.267 120.400 -0.129 0.000 2.363 247 D HA -0.047 4.593 4.640 0.000 0.000 0.226 247 D C 1.519 177.801 176.300 -0.030 0.000 1.020 247 D CA 0.657 54.638 54.000 -0.031 0.000 0.892 247 D CB 0.439 41.249 40.800 0.018 0.000 0.900 247 D HN 0.632 nan 8.370 nan 0.000 0.531 248 D N -1.174 119.182 120.400 -0.073 0.000 2.339 248 D HA 0.109 4.750 4.640 0.000 0.000 0.217 248 D C 1.575 177.835 176.300 -0.067 0.000 1.050 248 D CA 0.477 54.448 54.000 -0.048 0.000 0.856 248 D CB 0.030 40.808 40.800 -0.037 0.000 0.922 248 D HN 0.128 nan 8.370 nan 0.000 0.518 249 G N 0.270 108.976 108.800 -0.156 0.000 2.195 249 G HA2 -0.274 3.686 3.960 0.000 0.000 0.246 249 G HA3 -0.274 3.686 3.960 0.000 0.000 0.246 249 G C 0.227 175.030 174.900 -0.161 0.000 0.984 249 G CA 0.074 45.101 45.100 -0.122 0.000 0.633 249 G HN 0.402 nan 8.290 nan 0.000 0.525 250 L N 1.981 123.102 121.223 -0.171 0.000 2.593 250 L HA 0.097 4.438 4.340 0.000 0.000 0.287 250 L C 1.110 177.921 176.870 -0.099 0.000 1.243 250 L CA 0.966 55.739 54.840 -0.112 0.000 0.890 250 L CB 0.387 42.400 42.059 -0.076 0.000 1.134 250 L HN 0.483 nan 8.230 nan 0.000 0.502 251 D N 3.184 123.574 120.400 -0.018 0.000 2.870 251 D HA 0.085 4.725 4.640 0.000 0.000 0.241 251 D C -0.043 176.287 176.300 0.050 0.000 1.234 251 D CA 0.004 54.031 54.000 0.045 0.000 0.844 251 D CB 0.219 41.044 40.800 0.042 0.000 1.051 251 D HN 0.415 nan 8.370 nan 0.000 0.469 252 E N -0.390 119.827 120.200 0.028 0.000 2.437 252 E HA 0.288 4.638 4.350 0.000 0.000 0.280 252 E C -0.291 176.322 176.600 0.022 0.000 1.044 252 E CA -0.957 55.463 56.400 0.033 0.000 0.826 252 E CB 1.275 30.989 29.700 0.023 0.000 1.358 252 E HN 0.041 nan 8.360 nan 0.000 0.459 253 L N 1.209 122.445 121.223 0.022 0.000 2.462 253 L HA 0.162 4.502 4.340 0.000 0.000 0.272 253 L C 0.785 177.660 176.870 0.008 0.000 1.166 253 L CA 0.493 55.340 54.840 0.012 0.000 0.880 253 L CB 0.429 42.481 42.059 -0.012 0.000 1.142 253 L HN 0.379 nan 8.230 nan 0.000 0.473 254 T N 0.252 114.813 114.554 0.012 0.000 2.925 254 T HA 0.312 4.662 4.350 0.000 0.000 0.285 254 T C 0.939 175.636 174.700 -0.005 0.000 1.021 254 T CA -0.290 61.809 62.100 -0.002 0.000 1.042 254 T CB 1.278 70.136 68.868 -0.017 0.000 1.037 254 T HN 0.767 nan 8.240 nan 0.000 0.481 255 T N 0.246 114.796 114.554 -0.007 0.000 3.086 255 T HA 0.112 4.462 4.350 0.000 0.000 0.250 255 T C 1.731 176.442 174.700 0.019 0.000 1.074 255 T CA 0.245 62.348 62.100 0.004 0.000 0.988 255 T CB -0.151 68.745 68.868 0.047 0.000 0.988 255 T HN 0.537 nan 8.240 nan 0.000 0.530 256 T N 1.487 116.046 114.554 0.009 0.000 2.942 256 T HA 0.166 4.516 4.350 0.000 0.000 0.265 256 T C 0.828 175.527 174.700 -0.001 0.000 1.062 256 T CA 1.359 63.462 62.100 0.006 0.000 1.139 256 T CB -0.016 68.852 68.868 -0.000 0.000 0.883 256 T HN 0.597 nan 8.240 nan 0.000 0.468 257 T N -0.144 114.406 114.554 -0.007 0.000 2.653 257 T HA 0.395 4.745 4.350 0.000 0.000 0.306 257 T C -0.841 173.852 174.700 -0.012 0.000 1.426 257 T CA -0.256 61.837 62.100 -0.012 0.000 1.008 257 T CB 0.847 69.709 68.868 -0.011 0.000 1.692 257 T HN 0.208 nan 8.240 nan 0.000 0.483 258 T N 0.772 115.317 114.554 -0.015 0.000 2.724 258 T HA 0.559 4.909 4.350 0.000 0.000 0.324 258 T C -0.016 174.711 174.700 0.043 0.000 1.071 258 T CA -0.253 61.850 62.100 0.005 0.000 1.061 258 T CB 0.156 69.016 68.868 -0.013 0.000 0.990 258 T HN 0.655 nan 8.240 nan 0.000 0.543 259 S N -0.283 115.483 115.700 0.109 0.000 2.595 259 S HA 0.593 5.063 4.470 0.000 0.000 0.281 259 S C -0.589 174.055 174.600 0.073 0.000 1.117 259 S CA -1.026 57.227 58.200 0.088 0.000 0.873 259 S CB 2.031 65.292 63.200 0.102 0.000 1.108 259 S HN 0.894 nan 8.310 nan 0.000 0.477 260 T N 2.040 116.595 114.554 0.002 0.000 2.799 260 T HA 0.607 4.957 4.350 0.000 0.000 0.286 260 T C -0.400 174.170 174.700 -0.216 0.000 0.973 260 T CA -0.271 61.697 62.100 -0.219 0.000 1.035 260 T CB 0.085 68.685 68.868 -0.447 0.000 0.932 260 T HN 0.401 nan 8.240 nan 0.000 0.469 261 I N 2.279 122.698 120.570 -0.250 0.000 2.498 261 I HA 0.358 4.528 4.170 0.000 0.000 0.290 261 I C -0.599 175.430 176.117 -0.147 0.000 1.032 261 I CA -0.869 60.420 61.300 -0.019 0.000 1.073 261 I CB 1.956 40.040 38.000 0.140 0.000 1.251 261 I HN 0.494 nan 8.210 nan 0.000 0.426 262 W N 6.396 127.753 121.300 0.095 0.000 2.295 262 W HA 0.377 5.037 4.660 0.000 0.000 0.333 262 W C 0.261 176.819 176.519 0.064 0.000 0.990 262 W CA -0.688 56.699 57.345 0.071 0.000 1.453 262 W CB 0.969 30.480 29.460 0.084 0.000 1.263 262 W HN 0.383 nan 8.180 nan 0.000 0.380 263 R N 2.733 123.331 120.500 0.163 0.000 2.242 263 R HA 0.363 4.703 4.340 0.000 0.000 0.334 263 R C -0.906 175.455 176.300 0.103 0.000 1.071 263 R CA -0.061 56.110 56.100 0.117 0.000 0.922 263 R CB 0.637 30.923 30.300 -0.022 0.000 1.023 263 R HN 0.177 nan 8.270 nan 0.000 0.458 264 V N 3.880 123.861 119.914 0.113 0.000 2.398 264 V HA 0.745 4.865 4.120 0.000 0.000 0.286 264 V C -0.249 175.884 176.094 0.065 0.000 1.026 264 V CA -0.392 61.968 62.300 0.100 0.000 0.868 264 V CB 1.235 33.128 31.823 0.116 0.000 0.982 264 V HN 0.957 nan 8.190 nan 0.000 0.443 265 A N 3.967 126.821 122.820 0.057 0.000 2.582 265 A HA 0.766 5.086 4.320 0.000 0.000 0.297 265 A C 0.305 177.911 177.584 0.036 0.000 1.059 265 A CA -0.030 52.031 52.037 0.041 0.000 0.705 265 A CB 1.095 20.119 19.000 0.041 0.000 1.279 265 A HN 2.298 nan 8.150 nan 0.000 0.404 266 A N 0.378 123.215 122.820 0.030 0.000 2.826 266 A HA 0.304 4.624 4.320 0.000 0.000 0.274 266 A C 2.031 179.633 177.584 0.030 0.000 1.443 266 A CA 2.365 54.417 52.037 0.025 0.000 0.833 266 A CB -1.797 17.215 19.000 0.020 0.000 1.023 266 A HN 3.228 nan 8.150 nan 0.000 0.600 267 G N -2.800 106.025 108.800 0.041 0.000 2.157 267 G HA2 0.163 4.123 3.960 0.000 0.000 0.239 267 G HA3 0.163 4.123 3.960 0.000 0.000 0.239 267 G C 0.534 175.463 174.900 0.048 0.000 0.982 267 G CA 1.274 46.401 45.100 0.045 0.000 0.650 267 G HN 2.703 nan 8.290 nan 0.000 0.527 268 S N -1.629 114.101 115.700 0.050 0.000 2.667 268 S HA 0.860 5.330 4.470 0.000 0.000 0.292 268 S C -0.645 173.996 174.600 0.069 0.000 1.126 268 S CA -0.454 57.777 58.200 0.052 0.000 0.881 268 S CB 3.103 66.324 63.200 0.035 0.000 1.132 268 S HN 1.077 nan 8.310 nan 0.000 0.492 269 V N 1.611 121.573 119.914 0.079 0.000 2.495 269 V HA 0.596 4.717 4.120 0.000 0.000 0.298 269 V C -1.211 174.930 176.094 0.080 0.000 1.031 269 V CA -0.476 61.894 62.300 0.116 0.000 0.871 269 V CB 1.497 33.424 31.823 0.173 0.000 0.988 269 V HN 1.023 nan 8.190 nan 0.000 0.432 270 D N 3.905 124.336 120.400 0.050 0.000 2.440 270 D HA 0.284 4.924 4.640 0.000 0.000 0.252 270 D C -0.431 175.832 176.300 -0.061 0.000 1.180 270 D CA -0.470 53.511 54.000 -0.032 0.000 0.894 270 D CB 1.246 41.988 40.800 -0.098 0.000 1.111 270 D HN 0.561 nan 8.370 nan 0.000 0.544 271 K N 4.392 124.741 120.400 -0.085 0.000 2.183 271 K HA 0.601 4.921 4.320 0.000 0.000 0.274 271 K C -0.986 175.474 176.600 -0.233 0.000 1.009 271 K CA -0.690 55.454 56.287 -0.239 0.000 0.888 271 K CB 0.638 32.976 32.500 -0.269 0.000 1.078 271 K HN 0.531 nan 8.250 nan 0.000 0.459 272 L N -0.009 121.055 121.223 -0.264 0.000 2.465 272 L HA 0.533 4.873 4.340 0.000 0.000 0.257 272 L C -0.881 175.913 176.870 -0.126 0.000 0.988 272 L CA -0.871 53.872 54.840 -0.162 0.000 0.827 272 L CB 2.088 44.066 42.059 -0.136 0.000 1.397 272 L HN 0.371 nan 8.230 nan 0.000 0.410 273 T N 1.721 116.238 114.554 -0.063 0.000 2.856 273 T HA 0.549 4.899 4.350 0.000 0.000 0.292 273 T C -1.044 173.720 174.700 0.106 0.000 0.980 273 T CA 0.239 62.336 62.100 -0.004 0.000 1.091 273 T CB 0.677 69.526 68.868 -0.032 0.000 0.936 273 T HN 0.473 nan 8.240 nan 0.000 0.503 274 F N 2.739 122.666 119.950 -0.037 0.000 2.507 274 F HA 0.492 5.019 4.527 0.000 0.000 0.325 274 F C -0.855 174.899 175.800 -0.078 0.000 1.116 274 F CA -1.051 56.935 58.000 -0.023 0.000 0.930 274 F CB 1.501 40.521 39.000 0.032 0.000 1.146 274 F HN 0.347 nan 8.300 nan 0.000 0.447 275 D N 7.913 127.917 120.400 -0.660 0.000 2.471 275 D HA 0.349 4.989 4.640 0.000 0.000 0.245 275 D C -1.952 173.824 176.300 -0.873 0.000 1.116 275 D CA -2.254 51.416 54.000 -0.549 0.000 0.853 275 D CB 2.537 43.143 40.800 -0.323 0.000 1.123 275 D HN 0.258 nan 8.370 nan 0.000 0.540 276 P HA -0.071 nan 4.420 nan 0.000 0.225 276 P C 1.108 178.346 177.300 -0.103 0.000 1.148 276 P CA 0.425 63.263 63.100 -0.436 0.000 0.779 276 P CB 0.286 31.776 31.700 -0.350 0.000 0.780 277 A N 1.007 123.744 122.820 -0.139 0.000 1.948 277 A HA -0.127 4.193 4.320 0.000 0.000 0.220 277 A C 2.542 180.026 177.584 -0.167 0.000 1.177 277 A CA 1.961 53.951 52.037 -0.078 0.000 0.636 277 A CB -2.009 16.933 19.000 -0.097 0.000 0.815 277 A HN 0.309 nan 8.150 nan 0.000 0.449 278 G N -2.329 106.237 108.800 -0.390 0.000 2.537 278 G HA2 -0.073 3.887 3.960 0.000 0.000 0.220 278 G HA3 -0.073 3.887 3.960 0.000 0.000 0.220 278 G C 0.737 175.267 174.900 -0.617 0.000 1.111 278 G CA 1.001 45.757 45.100 -0.574 0.000 0.748 278 G HN 0.483 nan 8.290 nan 0.000 0.564 279 F N -0.857 119.056 119.950 -0.061 0.000 2.772 279 F HA 0.406 4.933 4.527 0.000 0.000 0.316 279 F C 1.600 177.428 175.800 0.046 0.000 1.114 279 F CA -0.483 57.537 58.000 0.034 0.000 1.191 279 F CB 0.716 39.795 39.000 0.132 0.000 1.065 279 F HN 0.149 nan 8.300 nan 0.000 0.534 280 G N 0.181 109.064 108.800 0.138 0.000 2.141 280 G HA2 -0.294 3.666 3.960 0.000 0.000 0.242 280 G HA3 -0.294 3.666 3.960 0.000 0.000 0.242 280 G C 0.023 174.926 174.900 0.004 0.000 0.982 280 G CA -0.592 44.526 45.100 0.031 0.000 0.662 280 G HN 0.201 nan 8.290 nan 0.000 0.527 281 F N 1.866 121.824 119.950 0.014 0.000 2.445 281 F HA 0.586 5.114 4.527 0.000 0.000 0.359 281 F C 1.218 177.015 175.800 -0.006 0.000 1.101 281 F CA -0.060 57.950 58.000 0.015 0.000 1.177 281 F CB 1.153 40.172 39.000 0.032 0.000 1.110 281 F HN 0.345 nan 8.300 nan 0.000 0.522 282 A N 5.263 128.162 122.820 0.132 0.000 2.567 282 A HA 0.114 4.435 4.320 0.000 0.000 0.240 282 A C 0.552 178.197 177.584 0.101 0.000 1.053 282 A CA -0.587 51.501 52.037 0.085 0.000 0.755 282 A CB 0.088 19.117 19.000 0.049 0.000 0.978 282 A HN 0.647 nan 8.150 nan 0.000 0.507 283 R N 0.996 121.531 120.500 0.059 0.000 2.480 283 R HA 0.208 4.548 4.340 0.000 0.000 0.303 283 R C 0.590 176.915 176.300 0.042 0.000 0.985 283 R CA 0.891 57.016 56.100 0.042 0.000 1.051 283 R CB -0.118 30.193 30.300 0.019 0.000 0.935 283 R HN 0.833 nan 8.270 nan 0.000 0.410 284 A N 3.479 126.325 122.820 0.044 0.000 2.326 284 A HA 0.522 4.842 4.320 0.000 0.000 0.303 284 A C -0.446 177.152 177.584 0.024 0.000 1.164 284 A CA -0.542 51.518 52.037 0.038 0.000 0.929 284 A CB 0.927 19.956 19.000 0.049 0.000 1.363 284 A HN 0.518 nan 8.150 nan 0.000 0.498 285 Q N -0.406 119.406 119.800 0.020 0.000 2.306 285 Q HA 0.370 4.710 4.340 0.000 0.000 0.265 285 Q C 0.330 176.338 176.000 0.014 0.000 1.022 285 Q CA -0.905 54.906 55.803 0.014 0.000 0.853 285 Q CB 1.500 30.245 28.738 0.013 0.000 1.327 285 Q HN 0.549 nan 8.270 nan 0.000 0.449 286 L N 1.685 122.913 121.223 0.009 0.000 2.137 286 L HA -0.258 4.082 4.340 0.000 0.000 0.213 286 L C 1.325 178.201 176.870 0.010 0.000 1.085 286 L CA 1.907 56.751 54.840 0.007 0.000 0.760 286 L CB -0.504 41.557 42.059 0.003 0.000 0.893 286 L HN 0.676 nan 8.230 nan 0.000 0.434 287 D N -1.191 119.215 120.400 0.010 0.000 2.123 287 D HA -0.200 4.440 4.640 0.000 0.000 0.196 287 D C 2.224 178.532 176.300 0.012 0.000 0.992 287 D CA 1.011 55.017 54.000 0.010 0.000 0.833 287 D CB -0.053 40.753 40.800 0.010 0.000 0.954 287 D HN 0.475 nan 8.370 nan 0.000 0.455 288 Q N -0.509 119.300 119.800 0.015 0.000 2.364 288 Q HA -0.006 4.334 4.340 0.000 0.000 0.207 288 Q C 1.293 177.305 176.000 0.020 0.000 0.970 288 Q CA 0.547 56.361 55.803 0.018 0.000 0.888 288 Q CB 0.137 28.888 28.738 0.022 0.000 0.951 288 Q HN 0.351 nan 8.270 nan 0.000 0.469 289 L N 0.255 121.490 121.223 0.019 0.000 2.741 289 L HA 0.334 4.674 4.340 0.000 0.000 0.237 289 L C 0.317 177.196 176.870 0.016 0.000 1.178 289 L CA -0.705 54.148 54.840 0.020 0.000 0.973 289 L CB 0.266 42.337 42.059 0.020 0.000 1.255 289 L HN -0.016 nan 8.230 nan 0.000 0.498 290 A N 0.035 122.864 122.820 0.014 0.000 2.327 290 A HA 0.668 4.988 4.320 0.000 0.000 0.283 290 A C 0.491 178.082 177.584 0.012 0.000 1.127 290 A CA 0.022 52.066 52.037 0.012 0.000 0.810 290 A CB 0.619 19.625 19.000 0.010 0.000 1.066 290 A HN 0.239 nan 8.150 nan 0.000 0.492 291 G N -0.145 108.662 108.800 0.011 0.000 2.613 291 G HA2 0.621 4.581 3.960 0.000 0.000 0.303 291 G HA3 0.621 4.581 3.960 0.000 0.000 0.303 291 G C 0.199 175.104 174.900 0.008 0.000 1.312 291 G CA -0.101 45.005 45.100 0.010 0.000 1.036 291 G HN 1.210 nan 8.290 nan 0.000 0.513 292 G N -1.203 107.601 108.800 0.005 0.000 3.264 292 G HA2 0.520 4.480 3.960 0.000 0.000 0.168 292 G HA3 0.520 4.480 3.960 0.000 0.000 0.168 292 G C -0.516 174.385 174.900 0.002 0.000 1.145 292 G CA 0.272 45.374 45.100 0.004 0.000 0.855 292 G HN 0.793 nan 8.290 nan 0.000 0.629 293 D N -0.753 119.646 120.400 -0.000 0.000 2.469 293 D HA 0.499 5.139 4.640 0.000 0.000 0.278 293 D C 1.582 177.876 176.300 -0.009 0.000 1.231 293 D CA 0.285 54.283 54.000 -0.003 0.000 1.075 293 D CB 0.804 41.602 40.800 -0.003 0.000 1.121 293 D HN 0.452 nan 8.370 nan 0.000 0.571 294 A N -1.219 121.592 122.820 -0.015 0.000 2.015 294 A HA -0.158 4.162 4.320 0.000 0.000 0.219 294 A C 2.041 179.607 177.584 -0.030 0.000 1.163 294 A CA 1.024 53.044 52.037 -0.028 0.000 0.646 294 A CB -0.640 18.338 19.000 -0.037 0.000 0.806 294 A HN 0.475 nan 8.150 nan 0.000 0.448 295 Q N -0.332 119.454 119.800 -0.024 0.000 2.137 295 Q HA 0.050 4.390 4.340 0.000 0.000 0.198 295 Q C 2.306 178.296 176.000 -0.017 0.000 0.960 295 Q CA 1.479 57.268 55.803 -0.023 0.000 0.847 295 Q CB -0.884 27.842 28.738 -0.019 0.000 0.915 295 Q HN 0.618 nan 8.270 nan 0.000 0.448 296 A N 1.598 124.411 122.820 -0.012 0.000 1.930 296 A HA -0.169 4.151 4.320 0.000 0.000 0.217 296 A C 1.884 179.464 177.584 -0.006 0.000 1.175 296 A CA 1.505 53.538 52.037 -0.007 0.000 0.627 296 A CB -0.385 18.613 19.000 -0.003 0.000 0.815 296 A HN 0.273 nan 8.150 nan 0.000 0.443 297 N N 0.493 119.187 118.700 -0.009 0.000 2.171 297 N HA -0.024 4.716 4.740 0.000 0.000 0.184 297 N C 1.863 177.365 175.510 -0.014 0.000 1.021 297 N CA 1.545 54.590 53.050 -0.009 0.000 0.854 297 N CB -0.600 37.880 38.487 -0.011 0.000 0.994 297 N HN 0.421 nan 8.380 nan 0.000 0.426 298 A N 0.714 123.520 122.820 -0.024 0.000 1.940 298 A HA -0.032 4.288 4.320 0.000 0.000 0.219 298 A C 2.271 179.845 177.584 -0.017 0.000 1.176 298 A CA 2.035 54.054 52.037 -0.029 0.000 0.631 298 A CB -0.862 18.113 19.000 -0.042 0.000 0.814 298 A HN 0.325 nan 8.150 nan 0.000 0.446 299 A N -0.345 122.468 122.820 -0.012 0.000 1.897 299 A HA 0.268 4.589 4.320 0.000 0.000 0.215 299 A C 2.495 180.079 177.584 -0.000 0.000 1.181 299 A CA 1.731 53.764 52.037 -0.006 0.000 0.620 299 A CB -1.007 17.990 19.000 -0.006 0.000 0.821 299 A HN 1.082 nan 8.150 nan 0.000 0.443 300 A N -0.284 122.537 122.820 0.001 0.000 1.948 300 A HA -0.078 4.242 4.320 0.000 0.000 0.220 300 A C 2.217 179.807 177.584 0.010 0.000 1.177 300 A CA 1.997 54.039 52.037 0.007 0.000 0.636 300 A CB -0.962 18.043 19.000 0.008 0.000 0.815 300 A HN 0.401 nan 8.150 nan 0.000 0.449 301 V N 0.025 119.944 119.914 0.008 0.000 2.261 301 V HA -0.288 3.833 4.120 0.000 0.000 0.246 301 V C 2.612 178.714 176.094 0.015 0.000 1.047 301 V CA 2.255 64.563 62.300 0.013 0.000 1.015 301 V CB -0.859 30.970 31.823 0.011 0.000 0.642 301 V HN 0.557 nan 8.190 nan 0.000 0.446 302 R N 0.333 120.839 120.500 0.009 0.000 2.105 302 R HA -0.162 4.178 4.340 0.000 0.000 0.239 302 R C 2.434 178.740 176.300 0.010 0.000 1.135 302 R CA 1.529 57.635 56.100 0.009 0.000 0.967 302 R CB -0.688 29.614 30.300 0.004 0.000 0.861 302 R HN 0.550 nan 8.270 nan 0.000 0.442 303 A N 0.852 123.678 122.820 0.009 0.000 1.858 303 A HA -0.123 4.197 4.320 0.000 0.000 0.216 303 A C 2.425 180.017 177.584 0.013 0.000 1.190 303 A CA 1.524 53.566 52.037 0.010 0.000 0.617 303 A CB -0.659 18.346 19.000 0.009 0.000 0.827 303 A HN 0.112 nan 8.150 nan 0.000 0.443 304 V N -0.243 119.681 119.914 0.016 0.000 2.295 304 V HA -0.210 3.910 4.120 0.000 0.000 0.246 304 V C 2.458 178.563 176.094 0.018 0.000 1.049 304 V CA 1.807 64.119 62.300 0.020 0.000 1.024 304 V CB -0.759 31.079 31.823 0.025 0.000 0.648 304 V HN 0.470 nan 8.190 nan 0.000 0.447 305 L N 1.021 122.255 121.223 0.019 0.000 2.265 305 L HA -0.040 4.300 4.340 0.000 0.000 0.215 305 L C 2.313 179.191 176.870 0.013 0.000 1.117 305 L CA 2.086 56.937 54.840 0.017 0.000 0.782 305 L CB -1.524 40.549 42.059 0.022 0.000 0.914 305 L HN 0.393 nan 8.230 nan 0.000 0.441 306 G N -2.358 106.449 108.800 0.012 0.000 2.985 306 G HA2 0.346 4.306 3.960 0.000 0.000 0.209 306 G HA3 0.346 4.306 3.960 0.000 0.000 0.209 306 G C 1.209 176.113 174.900 0.007 0.000 1.165 306 G CA 0.581 45.686 45.100 0.009 0.000 0.776 306 G HN 0.535 nan 8.290 nan 0.000 0.541 307 G N -1.318 107.487 108.800 0.008 0.000 2.229 307 G HA2 0.167 4.127 3.960 0.000 0.000 0.189 307 G HA3 0.167 4.127 3.960 0.000 0.000 0.189 307 G C 0.547 175.451 174.900 0.007 0.000 1.000 307 G CA 0.027 45.130 45.100 0.006 0.000 0.663 307 G HN 1.233 nan 8.290 nan 0.000 0.493 308 A N 1.217 124.043 122.820 0.009 0.000 2.545 308 A HA 0.571 4.891 4.320 0.000 0.000 0.253 308 A C 0.886 178.477 177.584 0.013 0.000 1.074 308 A CA 0.570 52.613 52.037 0.010 0.000 0.760 308 A CB 0.042 19.049 19.000 0.011 0.000 1.005 308 A HN 0.532 nan 8.150 nan 0.000 0.506 309 R N 1.315 121.820 120.500 0.010 0.000 2.532 309 R HA 0.709 5.049 4.340 0.000 0.000 0.272 309 R C 0.513 176.822 176.300 0.016 0.000 1.032 309 R CA 0.465 56.571 56.100 0.010 0.000 1.089 309 R CB 1.409 31.709 30.300 0.001 0.000 1.098 309 R HN 1.287 nan 8.270 nan 0.000 0.526 310 G N 0.624 109.437 108.800 0.022 0.000 2.369 310 G HA2 -0.075 3.885 3.960 0.000 0.000 0.307 310 G HA3 -0.075 3.885 3.960 0.000 0.000 0.307 310 G C -2.470 172.458 174.900 0.047 0.000 1.327 310 G CA -1.017 44.100 45.100 0.028 0.000 0.963 310 G HN 0.354 nan 8.290 nan 0.000 0.590 311 P HA -0.099 nan 4.420 nan 0.000 0.216 311 P C 2.028 179.371 177.300 0.071 0.000 1.150 311 P CA 1.936 65.075 63.100 0.065 0.000 0.843 311 P CB -0.000 31.729 31.700 0.049 0.000 0.787 312 V N 0.746 120.692 119.914 0.054 0.000 2.427 312 V HA -0.173 3.947 4.120 0.000 0.000 0.248 312 V C 2.992 179.124 176.094 0.064 0.000 1.051 312 V CA 1.759 64.090 62.300 0.052 0.000 1.048 312 V CB -1.141 30.704 31.823 0.037 0.000 0.666 312 V HN 0.112 nan 8.190 nan 0.000 0.456 313 R N 0.366 120.904 120.500 0.063 0.000 2.066 313 R HA -0.181 4.159 4.340 0.000 0.000 0.232 313 R C 1.967 178.331 176.300 0.107 0.000 1.131 313 R CA 2.104 58.244 56.100 0.066 0.000 0.955 313 R CB -0.449 29.880 30.300 0.048 0.000 0.851 313 R HN 0.450 nan 8.270 nan 0.000 0.432 314 D N 0.731 121.216 120.400 0.142 0.000 2.104 314 D HA -0.155 4.485 4.640 0.000 0.000 0.194 314 D C 1.769 178.237 176.300 0.280 0.000 0.994 314 D CA 1.812 55.979 54.000 0.278 0.000 0.830 314 D CB -0.318 40.664 40.800 0.304 0.000 0.959 314 D HN 0.418 nan 8.370 nan 0.000 0.452 315 A N 0.315 123.225 122.820 0.151 0.000 1.930 315 A HA -0.110 4.210 4.320 0.000 0.000 0.217 315 A C 2.491 180.121 177.584 0.076 0.000 1.175 315 A CA 1.065 53.151 52.037 0.082 0.000 0.627 315 A CB -0.618 18.416 19.000 0.056 0.000 0.815 315 A HN 0.151 nan 8.150 nan 0.000 0.443 316 V N -0.500 119.465 119.914 0.085 0.000 2.270 316 V HA -0.219 3.901 4.120 0.000 0.000 0.245 316 V C 2.577 178.719 176.094 0.081 0.000 1.043 316 V CA 1.918 64.258 62.300 0.068 0.000 1.014 316 V CB -0.765 31.093 31.823 0.057 0.000 0.645 316 V HN 0.360 nan 8.190 nan 0.000 0.447 317 V N -0.119 119.870 119.914 0.124 0.000 2.282 317 V HA -0.297 3.823 4.120 0.000 0.000 0.249 317 V C 2.409 178.607 176.094 0.173 0.000 1.057 317 V CA 2.418 64.811 62.300 0.155 0.000 1.032 317 V CB -0.623 31.333 31.823 0.221 0.000 0.645 317 V HN 0.536 nan 8.190 nan 0.000 0.447 318 L N 0.355 121.680 121.223 0.170 0.000 2.056 318 L HA -0.118 4.222 4.340 0.000 0.000 0.207 318 L C 2.151 179.094 176.870 0.122 0.000 1.078 318 L CA 2.001 56.895 54.840 0.091 0.000 0.749 318 L CB -0.830 41.106 42.059 -0.206 0.000 0.901 318 L HN 0.320 nan 8.230 nan 0.000 0.433 319 N N -0.355 118.382 118.700 0.060 0.000 2.250 319 N HA -0.049 4.691 4.740 0.000 0.000 0.181 319 N C 1.799 177.301 175.510 -0.013 0.000 1.017 319 N CA 1.161 54.227 53.050 0.027 0.000 0.866 319 N CB -0.094 38.407 38.487 0.024 0.000 0.985 319 N HN 0.488 nan 8.380 nan 0.000 0.429 320 A N 1.521 124.338 122.820 -0.004 0.000 1.883 320 A HA -0.074 4.246 4.320 0.000 0.000 0.217 320 A C 2.396 179.916 177.584 -0.107 0.000 1.186 320 A CA 2.020 54.031 52.037 -0.044 0.000 0.624 320 A CB -0.799 18.187 19.000 -0.022 0.000 0.822 320 A HN 0.318 nan 8.150 nan 0.000 0.444 321 A N -0.575 122.192 122.820 -0.087 0.000 1.933 321 A HA 0.134 4.454 4.320 0.000 0.000 0.218 321 A C 2.447 179.667 177.584 -0.606 0.000 1.175 321 A CA 1.928 53.834 52.037 -0.219 0.000 0.628 321 A CB -1.475 17.526 19.000 0.002 0.000 0.814 321 A HN 0.804 nan 8.150 nan 0.000 0.444 322 G N -0.251 108.217 108.800 -0.553 0.000 2.476 322 G HA2 -0.108 3.852 3.960 0.000 0.000 0.218 322 G HA3 -0.108 3.852 3.960 0.000 0.000 0.218 322 G C 1.757 176.405 174.900 -0.419 0.000 1.164 322 G CA 1.732 46.458 45.100 -0.624 0.000 0.768 322 G HN 0.852 nan 8.290 nan 0.000 0.560 323 A N 0.564 123.233 122.820 -0.252 0.000 1.898 323 A HA 0.105 4.425 4.320 0.000 0.000 0.216 323 A C 2.415 179.892 177.584 -0.178 0.000 1.181 323 A CA 1.245 53.178 52.037 -0.172 0.000 0.620 323 A CB -0.316 18.616 19.000 -0.113 0.000 0.819 323 A HN 0.394 nan 8.150 nan 0.000 0.442 324 I N -0.342 120.092 120.570 -0.227 0.000 2.286 324 I HA -0.211 3.959 4.170 0.000 0.000 0.248 324 I C 2.269 178.259 176.117 -0.212 0.000 1.115 324 I CA 0.986 62.171 61.300 -0.191 0.000 1.392 324 I CB -0.304 37.571 38.000 -0.209 0.000 1.065 324 I HN 0.147 nan 8.210 nan 0.000 0.418 325 V N 1.052 120.705 119.914 -0.435 0.000 2.358 325 V HA -0.277 3.843 4.120 0.000 0.000 0.246 325 V C 2.765 178.709 176.094 -0.249 0.000 1.047 325 V CA 1.945 63.942 62.300 -0.504 0.000 1.035 325 V CB -0.993 30.154 31.823 -1.127 0.000 0.658 325 V HN 0.489 nan 8.190 nan 0.000 0.452 326 A N -0.632 122.069 122.820 -0.199 0.000 1.883 326 A HA -0.323 3.997 4.320 0.000 0.000 0.217 326 A C 2.263 179.811 177.584 -0.060 0.000 1.186 326 A CA 2.151 54.133 52.037 -0.091 0.000 0.624 326 A CB -0.990 17.955 19.000 -0.092 0.000 0.822 326 A HN 0.716 nan 8.150 nan 0.000 0.444 327 H N 0.023 119.012 119.070 -0.136 0.000 2.352 327 H HA -0.120 4.436 4.556 0.000 0.000 0.299 327 H C 2.240 177.515 175.328 -0.090 0.000 1.097 327 H CA 1.799 57.782 56.048 -0.107 0.000 1.311 327 H CB -0.167 29.526 29.762 -0.116 0.000 1.377 327 H HN 0.419 nan 8.280 nan 0.000 0.504 328 A N 0.556 123.300 122.820 -0.126 0.000 1.933 328 A HA -0.077 4.243 4.320 0.000 0.000 0.218 328 A C 2.735 180.246 177.584 -0.122 0.000 1.175 328 A CA 1.290 53.244 52.037 -0.138 0.000 0.628 328 A CB -1.215 17.732 19.000 -0.089 0.000 0.814 328 A HN 0.565 nan 8.150 nan 0.000 0.444 329 G N -0.301 108.449 108.800 -0.083 0.000 2.527 329 G HA2 -0.109 3.851 3.960 0.000 0.000 0.219 329 G HA3 -0.109 3.851 3.960 0.000 0.000 0.219 329 G C 1.301 176.162 174.900 -0.064 0.000 1.117 329 G CA 0.890 45.968 45.100 -0.036 0.000 0.759 329 G HN 0.480 nan 8.290 nan 0.000 0.556 330 L N 0.730 121.875 121.223 -0.131 0.000 2.376 330 L HA 0.077 4.418 4.340 0.000 0.000 0.219 330 L C 0.868 177.680 176.870 -0.097 0.000 1.133 330 L CA 0.118 54.883 54.840 -0.124 0.000 0.816 330 L CB -0.054 41.895 42.059 -0.185 0.000 0.933 330 L HN 0.024 nan 8.230 nan 0.000 0.449 331 S N -0.727 114.916 115.700 -0.095 0.000 2.480 331 S HA 0.111 4.581 4.470 0.000 0.000 0.286 331 S C 1.213 175.798 174.600 -0.025 0.000 1.180 331 S CA -0.256 57.911 58.200 -0.055 0.000 1.075 331 S CB 1.661 64.829 63.200 -0.054 0.000 0.996 331 S HN 0.295 nan 8.310 nan 0.000 0.487 332 S N 2.304 117.996 115.700 -0.013 0.000 2.469 332 S HA -0.130 4.340 4.470 0.000 0.000 0.238 332 S C 1.643 176.252 174.600 0.014 0.000 0.998 332 S CA 0.717 58.918 58.200 0.003 0.000 0.957 332 S CB -0.401 62.801 63.200 0.003 0.000 0.764 332 S HN 0.798 nan 8.310 nan 0.000 0.514 333 R N 0.804 121.310 120.500 0.010 0.000 2.393 333 R HA 0.751 5.092 4.340 0.000 0.000 0.244 333 R C 0.834 177.154 176.300 0.033 0.000 0.920 333 R CA 0.383 56.496 56.100 0.021 0.000 1.076 333 R CB -1.274 29.035 30.300 0.015 0.000 1.119 333 R HN 0.745 nan 8.270 nan 0.000 0.524 334 A N 1.732 124.571 122.820 0.033 0.000 2.565 334 A HA 0.367 4.687 4.320 0.000 0.000 0.237 334 A C -0.298 177.351 177.584 0.107 0.000 1.053 334 A CA 0.100 52.171 52.037 0.056 0.000 0.755 334 A CB 0.229 19.256 19.000 0.045 0.000 0.980 334 A HN 0.490 nan 8.150 nan 0.000 0.506 335 E N 1.694 121.972 120.200 0.130 0.000 2.195 335 E HA 0.090 4.440 4.350 0.000 0.000 0.271 335 E C 0.452 177.221 176.600 0.281 0.000 0.923 335 E CA -0.669 55.849 56.400 0.195 0.000 0.790 335 E CB 1.279 31.071 29.700 0.153 0.000 1.155 335 E HN 0.957 nan 8.360 nan 0.000 0.402 336 W N 4.003 125.395 121.300 0.153 0.000 2.381 336 W HA -0.149 4.512 4.660 0.000 0.000 0.321 336 W C 1.217 177.980 176.519 0.407 0.000 1.196 336 W CA 1.067 58.570 57.345 0.263 0.000 1.304 336 W CB -0.022 29.603 29.460 0.275 0.000 1.166 336 W HN 0.472 nan 8.180 nan 0.000 0.473 337 L N 0.590 122.075 121.223 0.437 0.000 2.056 337 L HA -0.163 4.178 4.340 0.000 0.000 0.207 337 L C -0.512 176.524 176.870 0.276 0.000 1.078 337 L CA 1.109 56.183 54.840 0.390 0.000 0.749 337 L CB -2.494 39.788 42.059 0.370 0.000 0.901 337 L HN -0.076 nan 8.230 nan 0.000 0.433 338 P HA -0.166 nan 4.420 nan 0.000 0.216 338 P C 1.525 178.855 177.300 0.049 0.000 1.150 338 P CA 1.734 64.904 63.100 0.116 0.000 0.837 338 P CB 0.001 31.761 31.700 0.100 0.000 0.786 339 A N -1.541 121.288 122.820 0.015 0.000 1.883 339 A HA -0.187 4.133 4.320 0.000 0.000 0.217 339 A C 2.158 179.592 177.584 -0.250 0.000 1.186 339 A CA 1.477 53.438 52.037 -0.127 0.000 0.624 339 A CB -1.866 17.030 19.000 -0.173 0.000 0.822 339 A HN 0.197 nan 8.150 nan 0.000 0.444 340 W N 0.211 121.330 121.300 -0.301 0.000 2.354 340 W HA -0.132 4.528 4.660 0.000 0.000 0.315 340 W C 2.438 178.694 176.519 -0.438 0.000 1.206 340 W CA 1.576 58.631 57.345 -0.484 0.000 1.290 340 W CB -0.241 28.774 29.460 -0.741 0.000 1.152 340 W HN 0.473 nan 8.180 nan 0.000 0.489 341 E N -0.207 119.977 120.200 -0.025 0.000 2.070 341 E HA -0.304 4.046 4.350 0.000 0.000 0.197 341 E C 1.816 178.399 176.600 -0.029 0.000 1.004 341 E CA 1.695 58.086 56.400 -0.015 0.000 0.805 341 E CB -0.390 29.352 29.700 0.070 0.000 0.744 341 E HN 0.144 nan 8.360 nan 0.000 0.451 342 E N 0.608 120.785 120.200 -0.038 0.000 2.077 342 E HA -0.123 4.227 4.350 0.000 0.000 0.193 342 E C 2.110 178.659 176.600 -0.084 0.000 0.989 342 E CA 1.512 57.882 56.400 -0.050 0.000 0.800 342 E CB -0.656 29.018 29.700 -0.043 0.000 0.746 342 E HN 0.264 nan 8.360 nan 0.000 0.452 343 G N 0.477 109.189 108.800 -0.148 0.000 2.442 343 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 343 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 343 G C 1.594 176.438 174.900 -0.093 0.000 1.141 343 G CA 1.020 46.011 45.100 -0.181 0.000 0.763 343 G HN 0.312 nan 8.290 nan 0.000 0.554 344 L N -0.439 120.761 121.223 -0.038 0.000 2.072 344 L HA 0.069 4.410 4.340 0.000 0.000 0.205 344 L C 2.885 179.761 176.870 0.010 0.000 1.079 344 L CA 1.017 55.879 54.840 0.036 0.000 0.752 344 L CB -0.354 41.743 42.059 0.063 0.000 0.906 344 L HN 0.166 nan 8.230 nan 0.000 0.436 345 R N 0.486 120.978 120.500 -0.013 0.000 2.073 345 R HA -0.162 4.178 4.340 0.000 0.000 0.234 345 R C 2.449 178.734 176.300 -0.024 0.000 1.134 345 R CA 1.540 57.630 56.100 -0.017 0.000 0.952 345 R CB -0.054 30.235 30.300 -0.017 0.000 0.850 345 R HN 0.266 nan 8.270 nan 0.000 0.433 346 R N -0.334 120.143 120.500 -0.038 0.000 2.090 346 R HA -0.003 4.337 4.340 0.000 0.000 0.228 346 R C 2.332 178.605 176.300 -0.045 0.000 1.110 346 R CA 1.113 57.184 56.100 -0.048 0.000 0.973 346 R CB -0.202 30.058 30.300 -0.067 0.000 0.869 346 R HN 0.261 nan 8.270 nan 0.000 0.440 347 A N 0.765 123.563 122.820 -0.038 0.000 1.855 347 A HA -0.127 4.193 4.320 0.000 0.000 0.215 347 A C 2.221 179.802 177.584 -0.004 0.000 1.191 347 A CA 1.634 53.658 52.037 -0.022 0.000 0.613 347 A CB -0.534 18.463 19.000 -0.005 0.000 0.829 347 A HN 0.206 nan 8.150 nan 0.000 0.442 348 S N 0.220 115.923 115.700 0.006 0.000 2.353 348 S HA -0.142 4.328 4.470 0.000 0.000 0.222 348 S C 2.339 176.934 174.600 -0.008 0.000 1.035 348 S CA 1.438 59.639 58.200 0.002 0.000 1.025 348 S CB -0.680 62.517 63.200 -0.004 0.000 0.902 348 S HN 0.844 nan 8.310 nan 0.000 0.440 349 A N 1.685 124.496 122.820 -0.015 0.000 1.927 349 A HA -0.084 4.236 4.320 0.000 0.000 0.220 349 A C 2.366 179.938 177.584 -0.019 0.000 1.185 349 A CA 2.031 54.057 52.037 -0.018 0.000 0.639 349 A CB -1.184 17.803 19.000 -0.022 0.000 0.820 349 A HN 0.568 nan 8.150 nan 0.000 0.451 350 A N -0.429 122.377 122.820 -0.024 0.000 1.972 350 A HA -0.029 4.291 4.320 0.000 0.000 0.219 350 A C 2.123 179.697 177.584 -0.016 0.000 1.169 350 A CA 1.461 53.481 52.037 -0.027 0.000 0.635 350 A CB -0.500 18.478 19.000 -0.037 0.000 0.810 350 A HN 0.535 nan 8.150 nan 0.000 0.446 351 I N -0.320 120.245 120.570 -0.009 0.000 2.162 351 I HA -0.171 3.999 4.170 0.000 0.000 0.238 351 I C 1.798 177.913 176.117 -0.003 0.000 1.076 351 I CA 1.435 62.734 61.300 -0.002 0.000 1.353 351 I CB -0.568 37.436 38.000 0.006 0.000 1.063 351 I HN 0.220 nan 8.210 nan 0.000 0.408 352 D N 0.670 121.067 120.400 -0.005 0.000 2.144 352 D HA -0.147 4.494 4.640 0.000 0.000 0.199 352 D C 2.109 178.405 176.300 -0.007 0.000 0.984 352 D CA 1.940 55.936 54.000 -0.006 0.000 0.834 352 D CB -0.428 40.367 40.800 -0.008 0.000 0.955 352 D HN 0.388 nan 8.370 nan 0.000 0.465 353 T N -2.649 111.899 114.554 -0.009 0.000 3.163 353 T HA 0.196 4.546 4.350 0.000 0.000 0.260 353 T C 1.688 176.383 174.700 -0.007 0.000 1.156 353 T CA 0.860 62.954 62.100 -0.010 0.000 1.072 353 T CB -0.159 68.701 68.868 -0.013 0.000 0.937 353 T HN 0.235 nan 8.240 nan 0.000 0.528 354 G N 0.668 109.465 108.800 -0.005 0.000 2.168 354 G HA2 -0.258 3.702 3.960 0.000 0.000 0.263 354 G HA3 -0.258 3.702 3.960 0.000 0.000 0.263 354 G C 1.174 176.072 174.900 -0.004 0.000 0.977 354 G CA 0.341 45.440 45.100 -0.002 0.000 0.659 354 G HN 1.089 nan 8.290 nan 0.000 0.533 355 A N 0.086 122.900 122.820 -0.011 0.000 1.902 355 A HA 0.342 4.662 4.320 0.000 0.000 0.217 355 A C 2.842 180.416 177.584 -0.018 0.000 1.181 355 A CA 2.716 54.742 52.037 -0.019 0.000 0.623 355 A CB -0.852 18.130 19.000 -0.029 0.000 0.818 355 A HN 1.783 nan 8.150 nan 0.000 0.443 356 A N -0.457 122.355 122.820 -0.014 0.000 1.855 356 A HA -0.175 4.145 4.320 0.000 0.000 0.215 356 A C 2.054 179.647 177.584 0.014 0.000 1.191 356 A CA 1.768 53.801 52.037 -0.006 0.000 0.613 356 A CB -0.626 18.373 19.000 -0.003 0.000 0.829 356 A HN 0.646 nan 8.150 nan 0.000 0.442 357 E N -0.297 119.913 120.200 0.016 0.000 2.058 357 E HA -0.292 4.058 4.350 0.000 0.000 0.194 357 E C 2.178 178.796 176.600 0.029 0.000 0.997 357 E CA 1.662 58.077 56.400 0.025 0.000 0.801 357 E CB -0.173 29.537 29.700 0.017 0.000 0.746 357 E HN 0.763 nan 8.360 nan 0.000 0.450 358 Q N 0.314 120.125 119.800 0.018 0.000 2.170 358 Q HA -0.149 4.191 4.340 0.000 0.000 0.203 358 Q C 2.355 178.373 176.000 0.029 0.000 0.976 358 Q CA 1.258 57.073 55.803 0.020 0.000 0.858 358 Q CB -0.124 28.619 28.738 0.008 0.000 0.907 358 Q HN 0.357 nan 8.270 nan 0.000 0.433 359 L N 0.136 121.369 121.223 0.018 0.000 2.056 359 L HA -0.156 4.184 4.340 0.000 0.000 0.207 359 L C 2.127 179.051 176.870 0.091 0.000 1.078 359 L CA 0.725 55.571 54.840 0.010 0.000 0.749 359 L CB -0.178 41.850 42.059 -0.051 0.000 0.901 359 L HN 0.248 nan 8.230 nan 0.000 0.433 360 L N 0.264 121.560 121.223 0.121 0.000 2.012 360 L HA -0.196 4.144 4.340 0.000 0.000 0.210 360 L C 2.565 179.546 176.870 0.185 0.000 1.073 360 L CA 2.173 57.138 54.840 0.209 0.000 0.748 360 L CB -0.887 41.259 42.059 0.144 0.000 0.891 360 L HN 0.301 nan 8.230 nan 0.000 0.431 361 A N -0.696 122.192 122.820 0.114 0.000 1.902 361 A HA -0.243 4.077 4.320 0.000 0.000 0.217 361 A C 2.521 180.178 177.584 0.122 0.000 1.181 361 A CA 1.755 53.846 52.037 0.091 0.000 0.623 361 A CB -0.618 18.416 19.000 0.058 0.000 0.818 361 A HN 0.495 nan 8.150 nan 0.000 0.443 362 R N -1.952 118.626 120.500 0.129 0.000 2.092 362 R HA -0.179 4.161 4.340 0.000 0.000 0.231 362 R C 1.963 178.418 176.300 0.258 0.000 1.119 362 R CA 1.540 57.728 56.100 0.146 0.000 0.970 362 R CB -0.328 30.023 30.300 0.085 0.000 0.864 362 R HN 0.697 nan 8.270 nan 0.000 0.440 363 W N 0.437 121.763 121.300 0.043 0.000 2.354 363 W HA -0.156 4.504 4.660 0.000 0.000 0.315 363 W C 1.824 178.414 176.519 0.118 0.000 1.206 363 W CA 1.098 58.480 57.345 0.060 0.000 1.290 363 W CB -0.843 28.621 29.460 0.008 0.000 1.152 363 W HN -0.105 nan 8.180 nan 0.000 0.489 364 V N 1.361 121.396 119.914 0.202 0.000 2.282 364 V HA -0.354 3.766 4.120 0.000 0.000 0.249 364 V C 2.574 178.723 176.094 0.093 0.000 1.057 364 V CA 2.487 64.820 62.300 0.055 0.000 1.032 364 V CB -0.893 30.939 31.823 0.016 0.000 0.645 364 V HN 0.138 nan 8.190 nan 0.000 0.447 365 R N -0.937 119.641 120.500 0.130 0.000 2.091 365 R HA -0.199 4.141 4.340 0.000 0.000 0.238 365 R C 2.258 178.643 176.300 0.143 0.000 1.136 365 R CA 2.028 58.195 56.100 0.111 0.000 0.959 365 R CB -0.659 29.706 30.300 0.108 0.000 0.856 365 R HN 0.559 nan 8.270 nan 0.000 0.437 366 F N 1.132 121.139 119.950 0.094 0.000 2.095 366 F HA -0.139 4.388 4.527 0.000 0.000 0.298 366 F C 2.164 178.013 175.800 0.080 0.000 1.104 366 F CA 1.924 59.989 58.000 0.107 0.000 1.232 366 F CB -0.588 38.524 39.000 0.187 0.000 0.987 366 F HN -0.003 nan 8.300 nan 0.000 0.475 367 G N -0.380 108.465 108.800 0.075 0.000 2.448 367 G HA2 -0.159 3.801 3.960 0.000 0.000 0.218 367 G HA3 -0.159 3.801 3.960 0.000 0.000 0.218 367 G C 1.783 176.610 174.900 -0.123 0.000 1.135 367 G CA 0.350 45.412 45.100 -0.064 0.000 0.784 367 G HN 0.323 nan 8.290 nan 0.000 0.543 368 R N -0.427 120.029 120.500 -0.073 0.000 2.119 368 R HA 0.078 4.419 4.340 0.000 0.000 0.222 368 R C 1.893 178.145 176.300 -0.080 0.000 1.088 368 R CA 0.696 56.759 56.100 -0.062 0.000 0.984 368 R CB 0.044 30.326 30.300 -0.030 0.000 0.884 368 R HN 0.334 nan 8.270 nan 0.000 0.447 369 Q N 0.295 120.030 119.800 -0.108 0.000 2.212 369 Q HA 0.158 4.498 4.340 0.000 0.000 0.213 369 Q C -0.762 175.129 176.000 -0.181 0.000 0.874 369 Q CA -0.255 55.482 55.803 -0.110 0.000 0.965 369 Q CB 0.313 29.009 28.738 -0.069 0.000 1.074 369 Q HN 0.056 nan 8.270 nan 0.000 0.473 370 I N 0.000 120.436 120.570 -0.223 0.000 2.984 370 I HA 0.000 4.170 4.170 0.000 0.000 0.288 370 I CA 0.000 61.160 61.300 -0.233 0.000 1.566 370 I CB 0.000 37.925 38.000 -0.124 0.000 1.214 370 I HN 0.000 nan 8.210 nan 0.000 0.494