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 2z43_1_B DATA FIRST_RESID 12 DATA SEQUENCE KTINDLPGIS QTVINKLIEA GYSSLETLAV ASPQDLSVAA GIPLSTAQKI DATA SEQUENCE IKEARDALDI RFKTALEVKK ERMNVKKIST GSQALDGLLA GGIETRTMTE DATA SEQUENCE FFGEFGSGKT QLCHQLSVNV QLPPEKGGLS GKAVYIDTEG TFRWERIENM DATA SEQUENCE AKALGLDIDN VMNNIYYIRA INTDHQIAIV DDLQELVSKD PSIKLIVVDS DATA SEQUENCE VTSHFRAEYP GRENLAVRQQ KLNKHLHQLT RLAEVYDIAV IITNQVXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXP GIRIQLKKSR GNRRIARVVD APHLPEGEVV DATA SEQUENCE FALTEEGIRD AEE 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.605 176.600 0.009 0.000 0.988 12 K CA 0.000 56.291 56.287 0.007 0.000 0.838 12 K CB 0.000 32.504 32.500 0.007 0.000 1.064 13 T N -1.006 113.554 114.554 0.009 0.000 2.907 13 T HA 0.454 4.804 4.350 0.001 0.000 0.292 13 T C 1.335 176.042 174.700 0.012 0.000 1.043 13 T CA -0.960 61.146 62.100 0.011 0.000 1.003 13 T CB 1.618 70.493 68.868 0.010 0.000 1.084 13 T HN 0.196 nan 8.240 nan 0.000 0.483 14 I N -0.129 120.450 120.570 0.015 0.000 2.623 14 I HA -0.170 4.000 4.170 0.001 0.000 0.261 14 I C 2.099 178.222 176.117 0.009 0.000 1.204 14 I CA 1.380 62.689 61.300 0.014 0.000 1.444 14 I CB -0.665 37.347 38.000 0.020 0.000 1.094 14 I HN 0.645 nan 8.210 nan 0.000 0.451 15 N N 2.366 121.072 118.700 0.009 0.000 2.216 15 N HA -0.186 4.554 4.740 0.001 0.000 0.183 15 N C 1.183 176.696 175.510 0.005 0.000 1.017 15 N CA 1.767 54.821 53.050 0.007 0.000 0.861 15 N CB -0.146 38.345 38.487 0.007 0.000 0.986 15 N HN 0.437 nan 8.380 nan 0.000 0.428 16 D N 0.819 121.222 120.400 0.006 0.000 2.310 16 D HA -0.029 4.611 4.640 0.001 0.000 0.212 16 D C 0.563 176.865 176.300 0.004 0.000 0.965 16 D CA 0.174 54.177 54.000 0.005 0.000 0.879 16 D CB -0.163 40.640 40.800 0.005 0.000 0.921 16 D HN 0.321 nan 8.370 nan 0.000 0.510 17 L N 1.333 122.557 121.223 0.003 0.000 2.514 17 L HA 0.097 4.437 4.340 0.001 0.000 0.280 17 L C -1.943 174.927 176.870 0.000 0.000 1.223 17 L CA -1.423 53.417 54.840 0.001 0.000 0.864 17 L CB -0.265 41.794 42.059 -0.000 0.000 1.118 17 L HN -0.261 nan 8.230 nan 0.000 0.494 18 P HA 0.020 nan 4.420 nan 0.000 0.266 18 P C 0.824 178.122 177.300 -0.002 0.000 1.215 18 P CA 0.689 63.788 63.100 -0.001 0.000 0.763 18 P CB 0.817 32.516 31.700 -0.001 0.000 0.806 19 G N 3.756 112.555 108.800 -0.001 0.000 2.216 19 G HA2 -0.359 3.602 3.960 0.001 0.000 0.269 19 G HA3 -0.359 3.602 3.960 0.001 0.000 0.269 19 G C 0.533 175.431 174.900 -0.003 0.000 0.981 19 G CA 0.170 45.268 45.100 -0.002 0.000 0.658 19 G HN 0.619 nan 8.290 nan 0.000 0.539 20 I N 1.477 122.044 120.570 -0.004 0.000 3.141 20 I HA 0.294 4.464 4.170 0.001 0.000 0.295 20 I C 0.996 177.111 176.117 -0.003 0.000 1.252 20 I CA 0.828 62.125 61.300 -0.005 0.000 1.406 20 I CB 0.557 38.554 38.000 -0.005 0.000 1.333 20 I HN 0.512 nan 8.210 nan 0.000 0.594 21 S N 4.445 120.143 115.700 -0.004 0.000 2.568 21 S HA 0.269 4.739 4.470 0.001 0.000 0.302 21 S C 0.282 174.881 174.600 -0.001 0.000 1.082 21 S CA -0.694 57.505 58.200 -0.003 0.000 1.009 21 S CB 1.797 64.995 63.200 -0.004 0.000 1.069 21 S HN 0.746 nan 8.310 nan 0.000 0.500 22 Q N 1.641 121.441 119.800 0.001 0.000 2.135 22 Q HA -0.101 4.239 4.340 0.001 0.000 0.204 22 Q C 1.924 177.925 176.000 0.002 0.000 0.981 22 Q CA 2.620 58.425 55.803 0.002 0.000 0.856 22 Q CB -1.120 27.619 28.738 0.003 0.000 0.902 22 Q HN 0.911 nan 8.270 nan 0.000 0.425 23 T N -1.188 113.367 114.554 0.001 0.000 2.720 23 T HA -0.103 4.247 4.350 0.001 0.000 0.268 23 T C 1.579 176.279 174.700 -0.001 0.000 1.037 23 T CA 1.461 63.562 62.100 0.000 0.000 1.144 23 T CB -0.255 68.612 68.868 -0.001 0.000 0.864 23 T HN 0.177 nan 8.240 nan 0.000 0.444 24 V N 1.286 121.198 119.914 -0.004 0.000 2.379 24 V HA -0.055 4.065 4.120 0.001 0.000 0.245 24 V C 2.448 178.540 176.094 -0.004 0.000 1.044 24 V CA 1.418 63.713 62.300 -0.008 0.000 1.036 24 V CB -0.489 31.326 31.823 -0.013 0.000 0.664 24 V HN 0.528 nan 8.190 nan 0.000 0.453 25 I N 0.653 121.224 120.570 0.000 0.000 2.194 25 I HA -0.286 3.884 4.170 0.001 0.000 0.246 25 I C 2.385 178.509 176.117 0.013 0.000 1.093 25 I CA 1.588 62.892 61.300 0.007 0.000 1.355 25 I CB -0.584 37.421 38.000 0.007 0.000 1.046 25 I HN 0.417 nan 8.210 nan 0.000 0.413 26 N N 1.273 119.980 118.700 0.011 0.000 2.080 26 N HA -0.154 4.587 4.740 0.001 0.000 0.189 26 N C 1.775 177.297 175.510 0.020 0.000 1.036 26 N CA 1.298 54.356 53.050 0.015 0.000 0.846 26 N CB -0.301 38.192 38.487 0.010 0.000 1.015 26 N HN 0.411 nan 8.380 nan 0.000 0.423 27 K N 1.106 121.514 120.400 0.014 0.000 2.074 27 K HA -0.092 4.228 4.320 0.001 0.000 0.209 27 K C 2.235 178.854 176.600 0.033 0.000 1.048 27 K CA 0.822 57.119 56.287 0.017 0.000 0.926 27 K CB -0.314 32.187 32.500 0.001 0.000 0.713 27 K HN 0.127 nan 8.250 nan 0.000 0.444 28 L N 0.973 122.212 121.223 0.026 0.000 1.933 28 L HA -0.273 4.067 4.340 0.001 0.000 0.220 28 L C 2.492 179.429 176.870 0.112 0.000 1.078 28 L CA 1.511 56.385 54.840 0.056 0.000 0.773 28 L CB -0.714 41.367 42.059 0.036 0.000 0.890 28 L HN 0.183 nan 8.230 nan 0.000 0.434 29 I N -0.070 120.545 120.570 0.076 0.000 2.074 29 I HA -0.337 3.833 4.170 0.001 0.000 0.238 29 I C 2.038 178.193 176.117 0.063 0.000 1.037 29 I CA 1.603 62.942 61.300 0.065 0.000 1.301 29 I CB -0.417 37.606 38.000 0.039 0.000 1.016 29 I HN 0.305 nan 8.210 nan 0.000 0.400 30 E N 0.821 121.051 120.200 0.050 0.000 2.381 30 E HA -0.011 4.340 4.350 0.001 0.000 0.198 30 E C 0.700 177.338 176.600 0.063 0.000 1.204 30 E CA 0.663 57.089 56.400 0.043 0.000 0.998 30 E CB -0.109 29.609 29.700 0.030 0.000 1.080 30 E HN 0.457 nan 8.360 nan 0.000 0.481 31 A N -1.272 121.612 122.820 0.107 0.000 2.474 31 A HA 0.524 4.844 4.320 0.001 0.000 0.221 31 A C 1.501 179.198 177.584 0.189 0.000 1.298 31 A CA 0.261 52.403 52.037 0.175 0.000 1.008 31 A CB 0.255 19.391 19.000 0.226 0.000 1.217 31 A HN 0.440 nan 8.150 nan 0.000 0.553 32 G N -1.401 107.452 108.800 0.088 0.000 2.138 32 G HA2 -0.215 3.746 3.960 0.001 0.000 0.193 32 G HA3 -0.215 3.746 3.960 0.001 0.000 0.193 32 G C -0.300 174.416 174.900 -0.306 0.000 0.998 32 G CA 0.264 45.285 45.100 -0.132 0.000 0.668 32 G HN 0.584 nan 8.290 nan 0.000 0.516 33 Y N 1.032 121.332 120.300 -0.001 0.000 2.511 33 Y HA 0.474 5.024 4.550 0.000 0.000 0.356 33 Y C 1.124 177.023 175.900 -0.002 0.000 1.002 33 Y CA -0.479 57.620 58.100 -0.002 0.000 1.127 33 Y CB 0.771 39.230 38.460 -0.002 0.000 1.137 33 Y HN 0.310 nan 8.280 nan 0.000 0.652 34 S N -1.265 114.494 115.700 0.099 0.000 2.614 34 S HA 0.281 4.751 4.470 0.001 0.000 0.230 34 S C 0.373 175.002 174.600 0.048 0.000 0.952 34 S CA -0.082 58.157 58.200 0.065 0.000 0.949 34 S CB -0.201 63.021 63.200 0.036 0.000 0.786 34 S HN 0.349 nan 8.310 nan 0.000 0.478 35 S N -0.093 115.642 115.700 0.057 0.000 2.588 35 S HA 0.594 5.064 4.470 0.001 0.000 0.275 35 S C 0.448 175.076 174.600 0.047 0.000 1.130 35 S CA -1.028 57.196 58.200 0.039 0.000 0.855 35 S CB 0.736 63.950 63.200 0.024 0.000 1.116 35 S HN 0.121 nan 8.310 nan 0.000 0.472 36 L N 0.707 121.949 121.223 0.032 0.000 2.131 36 L HA -0.103 4.237 4.340 0.001 0.000 0.210 36 L C 2.335 179.224 176.870 0.031 0.000 1.092 36 L CA 1.447 56.304 54.840 0.028 0.000 0.759 36 L CB -0.741 41.328 42.059 0.017 0.000 0.903 36 L HN 0.709 nan 8.230 nan 0.000 0.435 37 E N 0.138 120.355 120.200 0.027 0.000 2.012 37 E HA -0.208 4.142 4.350 0.001 0.000 0.197 37 E C 2.193 178.816 176.600 0.038 0.000 1.007 37 E CA 2.101 58.515 56.400 0.023 0.000 0.816 37 E CB -0.937 28.771 29.700 0.014 0.000 0.762 37 E HN 0.518 nan 8.360 nan 0.000 0.451 38 T N 0.069 114.651 114.554 0.047 0.000 2.653 38 T HA -0.241 4.109 4.350 0.001 0.000 0.268 38 T C 2.004 176.801 174.700 0.160 0.000 1.035 38 T CA 1.624 63.770 62.100 0.076 0.000 1.154 38 T CB -0.716 68.190 68.868 0.063 0.000 0.862 38 T HN 0.065 nan 8.240 nan 0.000 0.441 39 L N 1.289 122.601 121.223 0.148 0.000 1.989 39 L HA -0.053 4.288 4.340 0.001 0.000 0.211 39 L C 3.423 180.333 176.870 0.066 0.000 1.071 39 L CA 1.607 56.515 54.840 0.113 0.000 0.749 39 L CB -0.952 41.140 42.059 0.055 0.000 0.890 39 L HN 0.448 nan 8.230 nan 0.000 0.431 40 A N -0.743 122.103 122.820 0.043 0.000 2.019 40 A HA -0.058 4.262 4.320 0.001 0.000 0.219 40 A C 1.427 179.027 177.584 0.027 0.000 1.164 40 A CA 0.944 52.993 52.037 0.021 0.000 0.644 40 A CB -0.394 18.612 19.000 0.009 0.000 0.805 40 A HN 0.246 nan 8.150 nan 0.000 0.449 41 V N 0.048 119.991 119.914 0.047 0.000 2.370 41 V HA 0.611 4.731 4.120 0.001 0.000 0.279 41 V C 0.225 176.371 176.094 0.086 0.000 1.280 41 V CA 0.320 62.647 62.300 0.046 0.000 1.392 41 V CB -0.813 31.027 31.823 0.028 0.000 1.464 41 V HN 0.630 nan 8.190 nan 0.000 0.525 42 A N 0.653 123.535 122.820 0.103 0.000 2.594 42 A HA 0.856 5.177 4.320 0.001 0.000 0.291 42 A C -0.551 177.087 177.584 0.089 0.000 1.105 42 A CA -0.516 51.622 52.037 0.167 0.000 0.694 42 A CB 2.000 21.188 19.000 0.312 0.000 1.291 42 A HN 0.315 nan 8.150 nan 0.000 0.410 43 S N 0.718 116.475 115.700 0.095 0.000 2.489 43 S HA 0.606 5.076 4.470 0.001 0.000 0.291 43 S C -1.441 173.164 174.600 0.007 0.000 1.151 43 S CA -1.614 56.612 58.200 0.043 0.000 1.082 43 S CB 1.185 64.413 63.200 0.048 0.000 1.019 43 S HN 0.486 nan 8.310 nan 0.000 0.492 44 P HA -0.189 nan 4.420 nan 0.000 0.216 44 P C 1.256 178.536 177.300 -0.032 0.000 1.153 44 P CA 1.121 64.199 63.100 -0.036 0.000 0.848 44 P CB 0.131 31.817 31.700 -0.024 0.000 0.787 45 Q N -0.188 119.606 119.800 -0.010 0.000 2.079 45 Q HA -0.186 4.155 4.340 0.001 0.000 0.200 45 Q C 2.076 178.077 176.000 0.002 0.000 0.974 45 Q CA 1.747 57.547 55.803 -0.004 0.000 0.840 45 Q CB -0.401 28.340 28.738 0.005 0.000 0.898 45 Q HN 0.052 nan 8.270 nan 0.000 0.430 46 D N -0.190 120.221 120.400 0.019 0.000 2.162 46 D HA -0.131 4.510 4.640 0.001 0.000 0.203 46 D C 1.873 178.194 176.300 0.035 0.000 0.967 46 D CA 0.434 54.465 54.000 0.050 0.000 0.840 46 D CB -0.029 40.829 40.800 0.097 0.000 0.972 46 D HN 0.270 nan 8.370 nan 0.000 0.482 47 L N 0.320 121.510 121.223 -0.054 0.000 2.046 47 L HA -0.082 4.259 4.340 0.001 0.000 0.208 47 L C 2.257 179.022 176.870 -0.174 0.000 1.077 47 L CA 1.533 56.207 54.840 -0.278 0.000 0.747 47 L CB -0.825 40.963 42.059 -0.451 0.000 0.896 47 L HN -0.108 nan 8.230 nan 0.000 0.432 48 S N -1.039 114.600 115.700 -0.101 0.000 2.359 48 S HA -0.245 4.225 4.470 0.001 0.000 0.222 48 S C 1.958 176.534 174.600 -0.039 0.000 1.038 48 S CA 1.747 59.907 58.200 -0.066 0.000 1.051 48 S CB -0.809 62.367 63.200 -0.041 0.000 0.944 48 S HN 0.455 nan 8.310 nan 0.000 0.433 49 V N 1.825 121.729 119.914 -0.017 0.000 2.358 49 V HA -0.057 4.063 4.120 0.001 0.000 0.246 49 V C 2.162 178.266 176.094 0.017 0.000 1.047 49 V CA 1.867 64.169 62.300 0.003 0.000 1.035 49 V CB -0.897 30.934 31.823 0.013 0.000 0.658 49 V HN 0.495 nan 8.190 nan 0.000 0.452 50 A N -1.094 121.748 122.820 0.036 0.000 2.248 50 A HA 0.423 4.744 4.320 0.001 0.000 0.210 50 A C 1.807 179.436 177.584 0.074 0.000 1.174 50 A CA 1.497 53.589 52.037 0.091 0.000 0.750 50 A CB -0.512 18.620 19.000 0.219 0.000 0.780 50 A HN 1.074 nan 8.150 nan 0.000 0.478 51 A N -3.175 119.648 122.820 0.005 0.000 2.701 51 A HA 0.475 4.795 4.320 0.001 0.000 0.241 51 A C 1.516 179.092 177.584 -0.012 0.000 1.231 51 A CA 0.868 52.901 52.037 -0.007 0.000 1.003 51 A CB -0.360 18.597 19.000 -0.071 0.000 1.281 51 A HN 1.794 nan 8.150 nan 0.000 0.600 52 G N 0.499 109.292 108.800 -0.012 0.000 2.155 52 G HA2 -0.242 3.718 3.960 0.001 0.000 0.257 52 G HA3 -0.242 3.718 3.960 0.001 0.000 0.257 52 G C 0.215 175.104 174.900 -0.018 0.000 0.983 52 G CA 0.659 45.753 45.100 -0.010 0.000 0.676 52 G HN 1.355 nan 8.290 nan 0.000 0.528 53 I N -1.975 118.576 120.570 -0.032 0.000 2.707 53 I HA 0.730 4.901 4.170 0.001 0.000 0.309 53 I C -1.821 174.276 176.117 -0.034 0.000 1.001 53 I CA -3.203 58.076 61.300 -0.034 0.000 1.129 53 I CB 1.634 39.605 38.000 -0.048 0.000 1.308 53 I HN -0.117 nan 8.210 nan 0.000 0.466 54 P HA 0.044 nan 4.420 nan 0.000 0.272 54 P C 0.733 178.014 177.300 -0.031 0.000 1.223 54 P CA -0.334 62.751 63.100 -0.025 0.000 0.784 54 P CB 1.639 33.328 31.700 -0.019 0.000 0.923 55 L N 2.218 123.425 121.223 -0.026 0.000 1.990 55 L HA -0.249 4.091 4.340 0.001 0.000 0.213 55 L C 2.479 179.333 176.870 -0.027 0.000 1.072 55 L CA 2.861 57.684 54.840 -0.027 0.000 0.755 55 L CB -0.769 41.279 42.059 -0.018 0.000 0.889 55 L HN 0.485 nan 8.230 nan 0.000 0.432 56 S N -1.828 113.860 115.700 -0.020 0.000 2.370 56 S HA -0.220 4.250 4.470 0.001 0.000 0.226 56 S C 1.781 176.367 174.600 -0.023 0.000 1.033 56 S CA 1.867 60.056 58.200 -0.018 0.000 1.011 56 S CB -1.052 62.141 63.200 -0.013 0.000 0.852 56 S HN 0.488 nan 8.310 nan 0.000 0.457 57 T N 2.681 117.219 114.554 -0.027 0.000 2.737 57 T HA 0.101 4.451 4.350 0.001 0.000 0.265 57 T C 2.277 176.950 174.700 -0.046 0.000 1.038 57 T CA 1.372 63.453 62.100 -0.032 0.000 1.144 57 T CB -0.877 67.972 68.868 -0.033 0.000 0.866 57 T HN 0.627 nan 8.240 nan 0.000 0.434 58 A N 1.630 124.414 122.820 -0.059 0.000 1.883 58 A HA -0.188 4.132 4.320 0.001 0.000 0.217 58 A C 2.376 179.921 177.584 -0.065 0.000 1.186 58 A CA 1.377 53.363 52.037 -0.085 0.000 0.624 58 A CB -0.622 18.318 19.000 -0.100 0.000 0.822 58 A HN 0.373 nan 8.150 nan 0.000 0.444 59 Q N -0.422 119.351 119.800 -0.044 0.000 2.014 59 Q HA -0.244 4.096 4.340 0.001 0.000 0.207 59 Q C 2.172 178.157 176.000 -0.026 0.000 0.993 59 Q CA 2.089 57.874 55.803 -0.030 0.000 0.850 59 Q CB -0.493 28.233 28.738 -0.019 0.000 0.916 59 Q HN 0.620 nan 8.270 nan 0.000 0.417 60 K N 1.120 121.505 120.400 -0.024 0.000 2.103 60 K HA -0.080 4.240 4.320 0.001 0.000 0.207 60 K C 1.943 178.531 176.600 -0.021 0.000 1.048 60 K CA 1.069 57.345 56.287 -0.018 0.000 0.930 60 K CB -0.489 32.002 32.500 -0.015 0.000 0.716 60 K HN 0.203 nan 8.250 nan 0.000 0.444 61 I N 0.039 120.590 120.570 -0.031 0.000 2.315 61 I HA -0.241 3.929 4.170 0.001 0.000 0.248 61 I C 2.137 178.238 176.117 -0.027 0.000 1.117 61 I CA 1.116 62.396 61.300 -0.032 0.000 1.404 61 I CB -0.194 37.776 38.000 -0.050 0.000 1.071 61 I HN 0.123 nan 8.210 nan 0.000 0.419 62 I N 0.672 121.222 120.570 -0.032 0.000 2.252 62 I HA -0.281 3.889 4.170 0.001 0.000 0.245 62 I C 2.715 178.824 176.117 -0.013 0.000 1.102 62 I CA 1.089 62.376 61.300 -0.021 0.000 1.385 62 I CB -0.438 37.548 38.000 -0.024 0.000 1.064 62 I HN 0.231 nan 8.210 nan 0.000 0.414 63 K N 1.685 122.077 120.400 -0.013 0.000 1.991 63 K HA -0.262 4.058 4.320 0.001 0.000 0.212 63 K C 1.827 178.423 176.600 -0.007 0.000 1.049 63 K CA 1.978 58.260 56.287 -0.009 0.000 0.932 63 K CB -0.276 32.221 32.500 -0.005 0.000 0.717 63 K HN 0.332 nan 8.250 nan 0.000 0.441 64 E N -0.075 120.121 120.200 -0.007 0.000 2.097 64 E HA -0.195 4.155 4.350 0.001 0.000 0.196 64 E C 1.947 178.546 176.600 -0.003 0.000 1.000 64 E CA 1.349 57.747 56.400 -0.004 0.000 0.804 64 E CB -0.173 29.524 29.700 -0.005 0.000 0.740 64 E HN 0.520 nan 8.360 nan 0.000 0.454 65 A N 0.903 123.721 122.820 -0.003 0.000 2.019 65 A HA -0.174 4.146 4.320 0.001 0.000 0.219 65 A C 1.984 179.568 177.584 -0.000 0.000 1.164 65 A CA 1.201 53.239 52.037 0.002 0.000 0.644 65 A CB -0.255 18.750 19.000 0.007 0.000 0.805 65 A HN 0.086 nan 8.150 nan 0.000 0.449 66 R N -0.258 120.239 120.500 -0.005 0.000 2.093 66 R HA -0.040 4.300 4.340 0.001 0.000 0.224 66 R C 1.421 177.714 176.300 -0.011 0.000 1.101 66 R CA 1.217 57.309 56.100 -0.012 0.000 0.979 66 R CB -0.252 30.035 30.300 -0.022 0.000 0.877 66 R HN 0.518 nan 8.270 nan 0.000 0.441 67 D N 0.946 121.343 120.400 -0.006 0.000 2.144 67 D HA -0.131 4.509 4.640 0.001 0.000 0.199 67 D C 1.720 178.020 176.300 0.000 0.000 0.984 67 D CA 1.370 55.369 54.000 -0.002 0.000 0.834 67 D CB -0.043 40.758 40.800 0.003 0.000 0.955 67 D HN 0.240 nan 8.370 nan 0.000 0.465 68 A N 0.659 123.479 122.820 0.000 0.000 2.015 68 A HA -0.028 4.293 4.320 0.001 0.000 0.219 68 A C 2.130 179.715 177.584 0.002 0.000 1.163 68 A CA 0.589 52.627 52.037 0.002 0.000 0.646 68 A CB -0.359 18.643 19.000 0.003 0.000 0.806 68 A HN 0.183 nan 8.150 nan 0.000 0.448 69 L N -1.165 120.057 121.223 -0.001 0.000 2.667 69 L HA 0.104 4.445 4.340 0.001 0.000 0.232 69 L C 0.330 177.198 176.870 -0.005 0.000 1.138 69 L CA 0.357 55.196 54.840 -0.002 0.000 0.921 69 L CB -0.093 41.965 42.059 -0.002 0.000 1.180 69 L HN 0.420 nan 8.230 nan 0.000 0.487 70 D N 1.070 121.468 120.400 -0.004 0.000 2.800 70 D HA -0.217 4.423 4.640 0.001 0.000 0.232 70 D C -0.115 176.175 176.300 -0.015 0.000 1.137 70 D CA 0.555 54.553 54.000 -0.005 0.000 0.718 70 D CB -0.973 39.826 40.800 -0.001 0.000 1.084 70 D HN 0.249 nan 8.370 nan 0.000 0.432 71 I N 1.441 121.996 120.570 -0.026 0.000 2.291 71 I HA 0.354 4.525 4.170 0.001 0.000 0.292 71 I C 0.880 176.956 176.117 -0.069 0.000 1.064 71 I CA -0.142 61.128 61.300 -0.050 0.000 1.269 71 I CB 0.445 38.413 38.000 -0.052 0.000 1.418 71 I HN 0.153 nan 8.210 nan 0.000 0.485 72 R N 4.404 124.852 120.500 -0.086 0.000 2.774 72 R HA 0.374 4.715 4.340 0.001 0.000 0.279 72 R C -1.646 174.605 176.300 -0.083 0.000 1.022 72 R CA -0.945 55.103 56.100 -0.087 0.000 0.855 72 R CB 0.821 31.124 30.300 0.006 0.000 1.279 72 R HN 0.096 nan 8.270 nan 0.000 0.485 73 F N 1.712 121.664 119.950 0.002 0.000 2.543 73 F HA 0.281 4.808 4.527 0.000 0.000 0.375 73 F C 0.709 176.509 175.800 0.000 0.000 1.075 73 F CA 0.556 58.557 58.000 0.001 0.000 1.225 73 F CB 0.799 39.799 39.000 0.000 0.000 1.099 73 F HN 0.219 nan 8.300 nan 0.000 0.561 74 K N 0.966 121.489 120.400 0.205 0.000 2.346 74 K HA 0.521 4.841 4.320 0.001 0.000 0.238 74 K C -0.322 176.339 176.600 0.102 0.000 1.039 74 K CA -1.046 55.308 56.287 0.112 0.000 0.861 74 K CB 1.837 34.376 32.500 0.064 0.000 1.278 74 K HN 0.560 nan 8.250 nan 0.000 0.460 75 T N -2.340 112.248 114.554 0.058 0.000 2.934 75 T HA 0.374 4.724 4.350 0.001 0.000 0.283 75 T C 1.086 175.805 174.700 0.032 0.000 1.005 75 T CA -0.553 61.571 62.100 0.039 0.000 1.041 75 T CB 1.620 70.500 68.868 0.020 0.000 1.042 75 T HN 0.566 nan 8.240 nan 0.000 0.505 76 A N 1.139 123.973 122.820 0.024 0.000 2.024 76 A HA -0.004 4.316 4.320 0.001 0.000 0.220 76 A C 2.039 179.626 177.584 0.006 0.000 1.164 76 A CA 1.371 53.417 52.037 0.014 0.000 0.643 76 A CB -0.917 18.087 19.000 0.006 0.000 0.806 76 A HN 0.816 nan 8.150 nan 0.000 0.451 77 L N 0.012 121.239 121.223 0.006 0.000 2.072 77 L HA -0.085 4.255 4.340 0.001 0.000 0.205 77 L C 2.117 178.990 176.870 0.004 0.000 1.079 77 L CA 2.264 57.104 54.840 0.002 0.000 0.752 77 L CB -0.608 41.452 42.059 0.000 0.000 0.906 77 L HN 0.508 nan 8.230 nan 0.000 0.436 78 E N -1.112 119.094 120.200 0.010 0.000 2.153 78 E HA -0.186 4.164 4.350 0.001 0.000 0.194 78 E C 2.171 178.776 176.600 0.009 0.000 0.988 78 E CA 1.328 57.735 56.400 0.011 0.000 0.811 78 E CB -0.174 29.537 29.700 0.018 0.000 0.746 78 E HN 0.389 nan 8.360 nan 0.000 0.466 79 V N 1.726 121.646 119.914 0.010 0.000 2.307 79 V HA -0.280 3.841 4.120 0.001 0.000 0.245 79 V C 2.409 178.503 176.094 -0.000 0.000 1.045 79 V CA 1.958 64.262 62.300 0.007 0.000 1.024 79 V CB -0.422 31.406 31.823 0.008 0.000 0.651 79 V HN 0.218 nan 8.190 nan 0.000 0.449 80 K N 0.395 120.792 120.400 -0.004 0.000 2.032 80 K HA -0.240 4.080 4.320 0.001 0.000 0.209 80 K C 2.207 178.803 176.600 -0.007 0.000 1.048 80 K CA 1.783 58.064 56.287 -0.010 0.000 0.927 80 K CB -0.170 32.322 32.500 -0.013 0.000 0.712 80 K HN 0.390 nan 8.250 nan 0.000 0.441 81 K N 0.558 120.956 120.400 -0.003 0.000 2.097 81 K HA -0.153 4.167 4.320 0.001 0.000 0.206 81 K C 1.962 178.562 176.600 -0.000 0.000 1.049 81 K CA 1.877 58.163 56.287 -0.002 0.000 0.933 81 K CB -0.042 32.459 32.500 0.000 0.000 0.717 81 K HN 0.339 nan 8.250 nan 0.000 0.442 82 E N 0.228 120.429 120.200 0.002 0.000 2.268 82 E HA -0.139 4.212 4.350 0.001 0.000 0.195 82 E C 1.571 178.172 176.600 0.002 0.000 0.995 82 E CA 0.812 57.214 56.400 0.003 0.000 0.836 82 E CB 0.121 29.823 29.700 0.005 0.000 0.763 82 E HN 0.246 nan 8.360 nan 0.000 0.491 83 R N -0.016 120.483 120.500 -0.001 0.000 2.446 83 R HA 0.198 4.539 4.340 0.001 0.000 0.254 83 R C 2.185 178.482 176.300 -0.005 0.000 0.918 83 R CA 0.040 56.139 56.100 -0.001 0.000 1.069 83 R CB 0.134 30.432 30.300 -0.003 0.000 1.194 83 R HN 0.192 nan 8.270 nan 0.000 0.534 84 M N 1.035 120.630 119.600 -0.007 0.000 2.619 84 M HA 0.044 4.524 4.480 0.001 0.000 0.251 84 M C -0.140 176.155 176.300 -0.007 0.000 1.106 84 M CA 0.621 55.914 55.300 -0.011 0.000 1.086 84 M CB -0.685 31.907 32.600 -0.013 0.000 1.465 84 M HN -0.004 nan 8.290 nan 0.000 0.506 85 N N 1.807 120.506 118.700 -0.003 0.000 2.292 85 N HA 0.151 4.892 4.740 0.001 0.000 0.258 85 N C -0.619 174.892 175.510 0.001 0.000 1.261 85 N CA -0.640 52.411 53.050 0.001 0.000 0.845 85 N CB 0.533 39.022 38.487 0.004 0.000 1.064 85 N HN 0.112 nan 8.380 nan 0.000 0.471 86 V N 1.631 121.546 119.914 0.002 0.000 2.617 86 V HA -0.052 4.068 4.120 0.001 0.000 0.304 86 V C 0.520 176.620 176.094 0.011 0.000 1.040 86 V CA 0.360 62.662 62.300 0.005 0.000 1.149 86 V CB -0.256 31.572 31.823 0.009 0.000 0.914 86 V HN 0.728 nan 8.190 nan 0.000 0.487 87 K N 4.909 125.316 120.400 0.012 0.000 2.376 87 K HA 0.610 4.931 4.320 0.001 0.000 0.257 87 K C -0.775 175.838 176.600 0.022 0.000 0.939 87 K CA -0.890 55.407 56.287 0.017 0.000 0.809 87 K CB 1.978 34.489 32.500 0.017 0.000 1.121 87 K HN 0.490 nan 8.250 nan 0.000 0.425 88 K N 2.792 123.207 120.400 0.025 0.000 2.375 88 K HA 0.521 4.841 4.320 0.001 0.000 0.249 88 K C -0.587 176.031 176.600 0.030 0.000 0.942 88 K CA -0.730 55.575 56.287 0.030 0.000 0.806 88 K CB 2.204 34.722 32.500 0.030 0.000 1.227 88 K HN 0.512 nan 8.250 nan 0.000 0.430 89 I N 0.931 121.522 120.570 0.035 0.000 2.362 89 I HA 0.126 4.296 4.170 0.001 0.000 0.289 89 I C 0.610 176.745 176.117 0.029 0.000 0.994 89 I CA -0.628 60.692 61.300 0.034 0.000 1.158 89 I CB 1.880 39.905 38.000 0.042 0.000 1.315 89 I HN 0.428 nan 8.210 nan 0.000 0.451 90 S N 3.061 118.773 115.700 0.020 0.000 2.549 90 S HA 0.041 4.511 4.470 0.001 0.000 0.283 90 S C 1.419 176.017 174.600 -0.004 0.000 1.320 90 S CA 0.008 58.213 58.200 0.009 0.000 1.058 90 S CB 0.688 63.892 63.200 0.007 0.000 0.882 90 S HN 0.816 nan 8.310 nan 0.000 0.498 91 T N 1.852 116.388 114.554 -0.029 0.000 3.118 91 T HA 0.302 4.653 4.350 0.001 0.000 0.260 91 T C 1.496 176.151 174.700 -0.075 0.000 1.139 91 T CA 0.827 62.881 62.100 -0.076 0.000 1.085 91 T CB -0.459 68.314 68.868 -0.158 0.000 0.934 91 T HN 1.597 nan 8.240 nan 0.000 0.518 92 G N 0.533 109.310 108.800 -0.040 0.000 2.254 92 G HA2 -0.214 3.746 3.960 0.001 0.000 0.225 92 G HA3 -0.214 3.746 3.960 0.001 0.000 0.225 92 G C 0.241 175.132 174.900 -0.016 0.000 1.003 92 G CA 0.157 45.244 45.100 -0.022 0.000 0.622 92 G HN 1.067 nan 8.290 nan 0.000 0.507 93 S N 0.340 116.016 115.700 -0.040 0.000 2.456 93 S HA 0.578 5.048 4.470 0.001 0.000 0.316 93 S C 1.271 175.865 174.600 -0.011 0.000 1.089 93 S CA 0.322 58.514 58.200 -0.013 0.000 1.101 93 S CB 1.480 64.667 63.200 -0.023 0.000 0.995 93 S HN 0.349 nan 8.310 nan 0.000 0.468 94 Q N 3.371 123.177 119.800 0.011 0.000 2.124 94 Q HA -0.109 4.231 4.340 0.001 0.000 0.202 94 Q C 2.260 178.269 176.000 0.014 0.000 0.977 94 Q CA 1.653 57.463 55.803 0.011 0.000 0.850 94 Q CB -0.272 28.476 28.738 0.015 0.000 0.901 94 Q HN 0.910 nan 8.270 nan 0.000 0.429 95 A N 0.790 123.627 122.820 0.029 0.000 1.929 95 A HA -0.129 4.191 4.320 0.001 0.000 0.216 95 A C 2.019 179.620 177.584 0.027 0.000 1.176 95 A CA 0.832 52.893 52.037 0.039 0.000 0.628 95 A CB -0.428 18.615 19.000 0.072 0.000 0.816 95 A HN 0.302 nan 8.150 nan 0.000 0.444 96 L N 0.141 121.361 121.223 -0.004 0.000 2.056 96 L HA -0.117 4.223 4.340 0.001 0.000 0.207 96 L C 1.542 178.392 176.870 -0.033 0.000 1.078 96 L CA 2.310 57.112 54.840 -0.063 0.000 0.749 96 L CB -0.713 41.178 42.059 -0.279 0.000 0.901 96 L HN 0.305 nan 8.230 nan 0.000 0.433 97 D N -0.348 120.035 120.400 -0.027 0.000 2.123 97 D HA -0.143 4.497 4.640 0.001 0.000 0.196 97 D C 2.136 178.436 176.300 0.000 0.000 0.992 97 D CA 1.419 55.414 54.000 -0.008 0.000 0.833 97 D CB -0.573 40.224 40.800 -0.005 0.000 0.954 97 D HN 0.490 nan 8.370 nan 0.000 0.455 98 G N 0.847 109.648 108.800 0.002 0.000 2.440 98 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 98 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 98 G C 1.564 176.463 174.900 -0.002 0.000 1.154 98 G CA 0.590 45.693 45.100 0.003 0.000 0.767 98 G HN 0.271 nan 8.290 nan 0.000 0.552 99 L N 0.168 121.391 121.223 0.001 0.000 2.191 99 L HA 0.167 4.507 4.340 0.001 0.000 0.212 99 L C 2.215 179.069 176.870 -0.027 0.000 1.103 99 L CA 1.232 56.067 54.840 -0.007 0.000 0.769 99 L CB -0.137 41.929 42.059 0.012 0.000 0.908 99 L HN 0.207 nan 8.230 nan 0.000 0.438 100 L N -0.374 120.841 121.223 -0.014 0.000 2.607 100 L HA 0.329 4.669 4.340 0.001 0.000 0.228 100 L C 1.251 178.114 176.870 -0.011 0.000 1.123 100 L CA 0.344 55.174 54.840 -0.016 0.000 0.890 100 L CB -0.400 41.672 42.059 0.022 0.000 1.103 100 L HN 0.292 nan 8.230 nan 0.000 0.468 101 A N 0.277 123.090 122.820 -0.013 0.000 2.930 101 A HA -0.073 4.248 4.320 0.001 0.000 0.273 101 A C 1.259 178.854 177.584 0.018 0.000 1.435 101 A CA 0.847 52.884 52.037 0.000 0.000 0.780 101 A CB -1.859 17.141 19.000 -0.000 0.000 1.034 101 A HN 0.848 nan 8.150 nan 0.000 0.562 102 G N -3.492 105.317 108.800 0.016 0.000 2.428 102 G HA2 0.541 4.501 3.960 0.001 0.000 0.199 102 G HA3 0.541 4.501 3.960 0.001 0.000 0.199 102 G C 0.707 175.620 174.900 0.022 0.000 1.005 102 G CA 0.978 46.089 45.100 0.019 0.000 0.671 102 G HN 3.061 nan 8.290 nan 0.000 0.485 103 G N -0.601 108.216 108.800 0.029 0.000 2.340 103 G HA2 0.441 4.402 3.960 0.001 0.000 0.282 103 G HA3 0.441 4.402 3.960 0.001 0.000 0.282 103 G C -1.172 173.761 174.900 0.054 0.000 1.312 103 G CA -0.253 44.869 45.100 0.036 0.000 0.942 103 G HN 0.822 nan 8.290 nan 0.000 0.495 104 I N 1.492 122.101 120.570 0.066 0.000 2.496 104 I HA 0.360 4.531 4.170 0.001 0.000 0.285 104 I C 0.719 176.868 176.117 0.054 0.000 1.080 104 I CA -0.015 61.331 61.300 0.077 0.000 1.404 104 I CB 1.097 39.156 38.000 0.099 0.000 1.403 104 I HN 0.644 nan 8.210 nan 0.000 0.539 105 E N 4.238 124.466 120.200 0.048 0.000 2.183 105 E HA 0.356 4.707 4.350 0.001 0.000 0.271 105 E C -0.386 176.227 176.600 0.020 0.000 0.919 105 E CA -0.591 55.829 56.400 0.034 0.000 0.781 105 E CB 1.439 31.161 29.700 0.037 0.000 1.140 105 E HN 0.715 nan 8.360 nan 0.000 0.402 106 T N 1.557 116.121 114.554 0.016 0.000 2.813 106 T HA 0.246 4.597 4.350 0.001 0.000 0.297 106 T C 0.518 175.215 174.700 -0.005 0.000 1.036 106 T CA -0.270 61.837 62.100 0.010 0.000 1.044 106 T CB 0.747 69.624 68.868 0.015 0.000 0.993 106 T HN 0.839 nan 8.240 nan 0.000 0.535 107 R N -1.545 118.951 120.500 -0.008 0.000 3.963 107 R HA -0.139 4.201 4.340 0.001 0.000 0.394 107 R C -0.005 176.274 176.300 -0.035 0.000 1.131 107 R CA 1.161 57.247 56.100 -0.024 0.000 1.059 107 R CB -2.966 27.314 30.300 -0.033 0.000 1.614 107 R HN 1.113 nan 8.270 nan 0.000 0.546 108 T N -2.814 111.723 114.554 -0.028 0.000 2.883 108 T HA 0.660 5.010 4.350 0.001 0.000 0.301 108 T C -0.382 174.303 174.700 -0.026 0.000 1.158 108 T CA -1.025 61.055 62.100 -0.034 0.000 1.007 108 T CB 2.512 71.359 68.868 -0.037 0.000 1.186 108 T HN 0.193 nan 8.240 nan 0.000 0.499 109 M N 2.074 121.654 119.600 -0.033 0.000 2.167 109 M HA 0.524 5.004 4.480 0.001 0.000 0.333 109 M C -1.299 174.978 176.300 -0.039 0.000 1.030 109 M CA -0.191 55.088 55.300 -0.035 0.000 0.963 109 M CB 1.384 33.956 32.600 -0.045 0.000 1.589 109 M HN 0.827 nan 8.290 nan 0.000 0.431 110 T N 3.869 118.396 114.554 -0.045 0.000 2.797 110 T HA 0.335 4.685 4.350 0.001 0.000 0.279 110 T C -1.037 173.586 174.700 -0.129 0.000 0.991 110 T CA -0.597 61.434 62.100 -0.115 0.000 0.979 110 T CB 1.372 70.156 68.868 -0.138 0.000 0.943 110 T HN 0.705 nan 8.240 nan 0.000 0.444 111 E N 2.811 122.905 120.200 -0.177 0.000 2.158 111 E HA 0.455 4.806 4.350 0.001 0.000 0.271 111 E C -1.414 175.084 176.600 -0.171 0.000 0.911 111 E CA -0.677 55.677 56.400 -0.076 0.000 0.767 111 E CB 0.762 30.471 29.700 0.015 0.000 1.120 111 E HN 0.437 nan 8.360 nan 0.000 0.405 112 F N 5.219 125.241 119.950 0.120 0.000 2.444 112 F HA 0.425 4.953 4.527 0.000 0.000 0.342 112 F C -0.360 175.550 175.800 0.183 0.000 1.121 112 F CA -0.809 57.250 58.000 0.099 0.000 0.997 112 F CB 0.939 39.957 39.000 0.030 0.000 1.130 112 F HN 0.365 nan 8.300 nan 0.000 0.454 113 F N 0.718 120.780 119.950 0.187 0.000 2.576 113 F HA 1.027 5.554 4.527 0.001 0.000 0.313 113 F C -0.289 175.582 175.800 0.119 0.000 1.078 113 F CA -1.030 57.047 58.000 0.128 0.000 0.921 113 F CB 1.894 40.941 39.000 0.077 0.000 1.232 113 F HN 0.705 nan 8.300 nan 0.000 0.459 114 G N 1.415 110.316 108.800 0.168 0.000 2.321 114 G HA2 0.303 4.263 3.960 0.001 0.000 0.296 114 G HA3 0.303 4.263 3.960 0.001 0.000 0.296 114 G C -1.927 173.042 174.900 0.116 0.000 1.287 114 G CA -1.038 44.100 45.100 0.064 0.000 0.846 114 G HN 0.805 nan 8.290 nan 0.000 0.508 115 E N -0.733 119.515 120.200 0.080 0.000 2.369 115 E HA 0.388 4.738 4.350 0.001 0.000 0.255 115 E C -0.454 176.201 176.600 0.091 0.000 1.172 115 E CA -0.578 55.889 56.400 0.111 0.000 0.932 115 E CB 1.249 31.008 29.700 0.099 0.000 1.040 115 E HN 0.371 nan 8.360 nan 0.000 0.454 116 F N 0.550 120.531 119.950 0.052 0.000 2.608 116 F HA 0.156 4.683 4.527 0.001 0.000 0.380 116 F C 1.302 177.118 175.800 0.027 0.000 1.083 116 F CA 1.588 59.615 58.000 0.045 0.000 1.266 116 F CB 0.134 39.157 39.000 0.038 0.000 1.076 116 F HN 0.612 nan 8.300 nan 0.000 0.574 117 G N 2.902 111.106 108.800 -0.993 0.000 2.176 117 G HA2 -0.358 3.602 3.960 0.001 0.000 0.253 117 G HA3 -0.358 3.602 3.960 0.001 0.000 0.253 117 G C 1.085 175.841 174.900 -0.240 0.000 0.979 117 G CA 0.728 45.496 45.100 -0.553 0.000 0.641 117 G HN 1.319 nan 8.290 nan 0.000 0.530 118 S N -0.430 115.167 115.700 -0.171 0.000 2.515 118 S HA 0.390 4.861 4.470 0.001 0.000 0.231 118 S C 2.217 176.789 174.600 -0.046 0.000 0.987 118 S CA 1.587 59.734 58.200 -0.089 0.000 0.936 118 S CB 0.182 63.356 63.200 -0.044 0.000 0.766 118 S HN 2.397 nan 8.310 nan 0.000 0.528 119 G N 2.019 110.777 108.800 -0.070 0.000 2.229 119 G HA2 -0.273 3.688 3.960 0.001 0.000 0.189 119 G HA3 -0.273 3.688 3.960 0.001 0.000 0.189 119 G C 0.817 175.692 174.900 -0.041 0.000 1.000 119 G CA 0.182 45.283 45.100 0.001 0.000 0.663 119 G HN 0.636 nan 8.290 nan 0.000 0.493 120 K N -0.115 120.261 120.400 -0.040 0.000 2.063 120 K HA -0.030 4.290 4.320 0.001 0.000 0.208 120 K C 2.042 178.641 176.600 -0.002 0.000 1.048 120 K CA 1.970 58.238 56.287 -0.030 0.000 0.928 120 K CB -0.599 31.949 32.500 0.080 0.000 0.713 120 K HN 0.230 nan 8.250 nan 0.000 0.442 121 T N 1.469 116.038 114.554 0.026 0.000 2.896 121 T HA -0.053 4.297 4.350 0.001 0.000 0.263 121 T C 1.903 176.740 174.700 0.229 0.000 1.050 121 T CA 1.015 63.208 62.100 0.154 0.000 1.140 121 T CB -0.041 68.911 68.868 0.140 0.000 0.877 121 T HN 0.314 nan 8.240 nan 0.000 0.457 122 Q N 0.508 120.337 119.800 0.048 0.000 2.170 122 Q HA 0.032 4.373 4.340 0.001 0.000 0.203 122 Q C 2.324 178.370 176.000 0.077 0.000 0.976 122 Q CA 0.904 56.722 55.803 0.024 0.000 0.858 122 Q CB -0.381 28.318 28.738 -0.065 0.000 0.907 122 Q HN 0.458 nan 8.270 nan 0.000 0.433 123 L N -0.102 121.108 121.223 -0.022 0.000 2.017 123 L HA -0.253 4.088 4.340 0.001 0.000 0.208 123 L C 2.597 179.467 176.870 -0.000 0.000 1.073 123 L CA 0.995 55.758 54.840 -0.129 0.000 0.745 123 L CB -0.394 41.398 42.059 -0.445 0.000 0.894 123 L HN 0.351 nan 8.230 nan 0.000 0.432 124 C N -0.971 118.376 119.300 0.079 0.000 2.413 124 C HA -0.222 4.238 4.460 0.001 0.000 0.276 124 C C 2.627 177.816 174.990 0.332 0.000 1.248 124 C CA 0.847 59.947 59.018 0.137 0.000 1.742 124 C CB -1.266 26.513 27.740 0.066 0.000 2.017 124 C HN 0.537 nan 8.230 nan 0.000 0.481 125 H N -0.155 119.124 119.070 0.348 0.000 2.357 125 H HA -0.132 4.424 4.556 0.000 0.000 0.301 125 H C 2.226 177.651 175.328 0.161 0.000 1.082 125 H CA 1.954 58.175 56.048 0.288 0.000 1.342 125 H CB -0.365 29.451 29.762 0.090 0.000 1.389 125 H HN 0.428 nan 8.280 nan 0.000 0.511 126 Q N 0.683 120.610 119.800 0.212 0.000 2.084 126 Q HA -0.078 4.262 4.340 0.001 0.000 0.202 126 Q C 2.077 178.132 176.000 0.091 0.000 0.978 126 Q CA 1.241 57.108 55.803 0.107 0.000 0.844 126 Q CB -0.367 28.393 28.738 0.036 0.000 0.898 126 Q HN 0.483 nan 8.270 nan 0.000 0.426 127 L N -0.251 121.022 121.223 0.083 0.000 2.131 127 L HA -0.149 4.192 4.340 0.001 0.000 0.210 127 L C 2.274 179.207 176.870 0.105 0.000 1.092 127 L CA 1.164 56.047 54.840 0.072 0.000 0.759 127 L CB -0.271 41.823 42.059 0.059 0.000 0.903 127 L HN 0.176 nan 8.230 nan 0.000 0.435 128 S N -1.093 114.702 115.700 0.159 0.000 2.423 128 S HA -0.094 4.377 4.470 0.001 0.000 0.231 128 S C 1.860 176.548 174.600 0.146 0.000 1.014 128 S CA 0.815 59.126 58.200 0.186 0.000 0.965 128 S CB 0.100 63.481 63.200 0.301 0.000 0.785 128 S HN 0.181 nan 8.310 nan 0.000 0.495 129 V N 2.109 122.100 119.914 0.128 0.000 2.374 129 V HA -0.014 4.106 4.120 0.001 0.000 0.241 129 V C 1.941 178.077 176.094 0.070 0.000 1.034 129 V CA 1.069 63.427 62.300 0.096 0.000 1.037 129 V CB -0.666 31.209 31.823 0.088 0.000 0.682 129 V HN 0.338 nan 8.190 nan 0.000 0.463 130 N N 0.562 119.299 118.700 0.062 0.000 2.149 130 N HA -0.164 4.577 4.740 0.001 0.000 0.188 130 N C 1.777 177.314 175.510 0.046 0.000 1.019 130 N CA 1.406 54.483 53.050 0.045 0.000 0.857 130 N CB -0.794 37.714 38.487 0.034 0.000 0.997 130 N HN 0.324 nan 8.380 nan 0.000 0.426 131 V N 1.410 121.357 119.914 0.055 0.000 2.546 131 V HA -0.265 3.855 4.120 0.001 0.000 0.254 131 V C 1.783 177.905 176.094 0.047 0.000 1.076 131 V CA 1.767 64.099 62.300 0.052 0.000 1.087 131 V CB -0.302 31.558 31.823 0.063 0.000 0.674 131 V HN 0.408 nan 8.190 nan 0.000 0.470 132 Q N -0.476 119.353 119.800 0.049 0.000 2.297 132 Q HA 0.081 4.421 4.340 0.001 0.000 0.204 132 Q C 0.700 176.720 176.000 0.032 0.000 0.962 132 Q CA 0.234 56.061 55.803 0.040 0.000 0.879 132 Q CB -0.031 28.732 28.738 0.041 0.000 0.947 132 Q HN 0.537 nan 8.270 nan 0.000 0.462 133 L N 3.111 124.353 121.223 0.031 0.000 2.467 133 L HA 0.105 4.446 4.340 0.001 0.000 0.270 133 L C -1.877 175.007 176.870 0.023 0.000 1.205 133 L CA -1.731 53.124 54.840 0.025 0.000 0.828 133 L CB -0.153 41.920 42.059 0.024 0.000 1.101 133 L HN -0.021 nan 8.230 nan 0.000 0.479 134 P HA 0.106 nan 4.420 nan 0.000 0.272 134 P C -2.360 174.950 177.300 0.018 0.000 1.240 134 P CA -1.504 61.607 63.100 0.018 0.000 0.791 134 P CB 0.230 31.939 31.700 0.015 0.000 0.978 135 P HA -0.191 nan 4.420 nan 0.000 0.216 135 P C 1.412 178.721 177.300 0.015 0.000 1.150 135 P CA 1.722 64.832 63.100 0.016 0.000 0.843 135 P CB -0.251 31.458 31.700 0.015 0.000 0.787 136 E N -0.019 120.188 120.200 0.013 0.000 2.478 136 E HA -0.131 4.220 4.350 0.001 0.000 0.198 136 E C 0.797 177.404 176.600 0.012 0.000 1.046 136 E CA 0.992 57.399 56.400 0.012 0.000 0.870 136 E CB -0.488 29.219 29.700 0.011 0.000 0.818 136 E HN 0.304 nan 8.360 nan 0.000 0.527 137 K N -0.085 120.323 120.400 0.014 0.000 2.478 137 K HA 0.228 4.548 4.320 0.001 0.000 0.205 137 K C 0.620 177.229 176.600 0.015 0.000 1.033 137 K CA 0.302 56.597 56.287 0.014 0.000 1.091 137 K CB 1.278 33.787 32.500 0.014 0.000 0.844 137 K HN 0.252 nan 8.250 nan 0.000 0.507 138 G N 1.076 109.885 108.800 0.015 0.000 2.175 138 G HA2 -0.230 3.731 3.960 0.001 0.000 0.244 138 G HA3 -0.230 3.731 3.960 0.001 0.000 0.244 138 G C 0.413 175.325 174.900 0.021 0.000 0.982 138 G CA -0.019 45.091 45.100 0.017 0.000 0.641 138 G HN 0.516 nan 8.290 nan 0.000 0.527 139 G N -1.259 107.554 108.800 0.022 0.000 2.795 139 G HA2 0.697 4.658 3.960 0.001 0.000 0.267 139 G HA3 0.697 4.658 3.960 0.001 0.000 0.267 139 G C 0.519 175.435 174.900 0.027 0.000 1.362 139 G CA -0.489 44.627 45.100 0.027 0.000 1.048 139 G HN 0.658 nan 8.290 nan 0.000 0.547 140 L N -0.566 120.675 121.223 0.030 0.000 3.298 140 L HA 0.238 4.578 4.340 0.001 0.000 0.296 140 L C 0.940 177.828 176.870 0.030 0.000 1.237 140 L CA -0.138 54.719 54.840 0.029 0.000 1.038 140 L CB 0.757 42.836 42.059 0.032 0.000 1.423 140 L HN 0.516 nan 8.230 nan 0.000 0.605 141 S N 1.036 116.753 115.700 0.029 0.000 3.549 141 S HA -0.159 4.311 4.470 0.001 0.000 0.366 141 S C 0.584 175.204 174.600 0.034 0.000 1.012 141 S CA 0.720 58.937 58.200 0.028 0.000 1.141 141 S CB -1.119 62.094 63.200 0.023 0.000 0.910 141 S HN 0.724 nan 8.310 nan 0.000 0.471 142 G N -0.213 108.612 108.800 0.041 0.000 3.013 142 G HA2 0.698 4.658 3.960 0.001 0.000 0.278 142 G HA3 0.698 4.658 3.960 0.001 0.000 0.278 142 G C -0.706 174.231 174.900 0.061 0.000 1.353 142 G CA -0.956 44.175 45.100 0.051 0.000 1.043 142 G HN 0.275 nan 8.290 nan 0.000 0.523 143 K N -0.951 119.498 120.400 0.082 0.000 2.258 143 K HA 0.730 5.050 4.320 0.001 0.000 0.236 143 K C -0.517 176.160 176.600 0.129 0.000 1.008 143 K CA -0.599 55.751 56.287 0.104 0.000 0.869 143 K CB 2.271 34.854 32.500 0.138 0.000 1.171 143 K HN 0.590 nan 8.250 nan 0.000 0.447 144 A N 0.806 123.719 122.820 0.155 0.000 2.380 144 A HA 0.646 4.966 4.320 0.001 0.000 0.315 144 A C -1.159 176.561 177.584 0.225 0.000 1.101 144 A CA -0.687 51.447 52.037 0.161 0.000 0.771 144 A CB 1.413 20.508 19.000 0.158 0.000 1.287 144 A HN 0.340 nan 8.150 nan 0.000 0.436 145 V N 1.625 121.633 119.914 0.156 0.000 2.487 145 V HA 0.344 4.464 4.120 0.001 0.000 0.298 145 V C -1.456 174.700 176.094 0.103 0.000 1.028 145 V CA -0.344 62.038 62.300 0.137 0.000 0.860 145 V CB 1.363 33.184 31.823 -0.002 0.000 0.991 145 V HN 0.783 nan 8.190 nan 0.000 0.427 146 Y N 5.873 126.163 120.300 -0.017 0.000 2.356 146 Y HA 0.637 5.187 4.550 0.000 0.000 0.334 146 Y C -0.233 175.579 175.900 -0.147 0.000 0.958 146 Y CA -0.910 57.158 58.100 -0.053 0.000 1.196 146 Y CB 1.255 39.671 38.460 -0.073 0.000 1.137 146 Y HN 0.541 nan 8.280 nan 0.000 0.485 147 I N 5.687 126.199 120.570 -0.097 0.000 2.328 147 I HA 0.196 4.366 4.170 0.001 0.000 0.287 147 I C -0.778 175.341 176.117 0.003 0.000 1.012 147 I CA -0.622 60.624 61.300 -0.089 0.000 1.195 147 I CB 1.063 39.004 38.000 -0.099 0.000 1.350 147 I HN 0.495 nan 8.210 nan 0.000 0.464 148 D N 4.399 124.863 120.400 0.106 0.000 2.329 148 D HA 0.169 4.810 4.640 0.001 0.000 0.232 148 D C 1.094 177.494 176.300 0.167 0.000 1.088 148 D CA -0.349 53.822 54.000 0.285 0.000 0.835 148 D CB 1.446 42.583 40.800 0.562 0.000 1.078 148 D HN 0.634 nan 8.370 nan 0.000 0.495 149 T N 0.536 115.163 114.554 0.122 0.000 3.044 149 T HA 0.051 4.401 4.350 0.001 0.000 0.255 149 T C 1.048 175.738 174.700 -0.017 0.000 1.073 149 T CA 0.447 62.558 62.100 0.019 0.000 1.125 149 T CB 0.013 68.790 68.868 -0.152 0.000 0.908 149 T HN 0.410 nan 8.240 nan 0.000 0.480 150 E N 0.818 121.064 120.200 0.076 0.000 2.481 150 E HA 0.377 4.727 4.350 0.001 0.000 0.198 150 E C 1.163 177.864 176.600 0.168 0.000 1.027 150 E CA 0.030 56.489 56.400 0.097 0.000 0.900 150 E CB 0.368 30.133 29.700 0.108 0.000 0.993 150 E HN 0.607 nan 8.360 nan 0.000 0.482 151 G N 2.177 111.119 108.800 0.236 0.000 2.160 151 G HA2 -0.305 3.655 3.960 0.001 0.000 0.244 151 G HA3 -0.305 3.655 3.960 0.001 0.000 0.244 151 G C 0.902 175.957 174.900 0.259 0.000 1.022 151 G CA 0.753 46.012 45.100 0.265 0.000 0.741 151 G HN 0.375 nan 8.290 nan 0.000 0.508 152 T N -2.477 112.258 114.554 0.301 0.000 3.086 152 T HA 0.410 4.761 4.350 0.001 0.000 0.250 152 T C 0.973 175.859 174.700 0.311 0.000 1.074 152 T CA 0.204 62.469 62.100 0.275 0.000 0.988 152 T CB 0.219 69.260 68.868 0.289 0.000 0.988 152 T HN 0.882 nan 8.240 nan 0.000 0.530 153 F N 3.859 123.930 119.950 0.201 0.000 2.608 153 F HA 0.324 4.851 4.527 0.001 0.000 0.380 153 F C 0.327 176.140 175.800 0.022 0.000 1.083 153 F CA -0.690 57.322 58.000 0.020 0.000 1.266 153 F CB 0.397 39.212 39.000 -0.308 0.000 1.076 153 F HN -0.095 nan 8.300 nan 0.000 0.574 154 R N 8.564 128.750 120.500 -0.524 0.000 2.388 154 R HA 0.041 4.382 4.340 0.001 0.000 0.314 154 R C 0.826 176.580 176.300 -0.910 0.000 0.959 154 R CA -0.463 55.255 56.100 -0.636 0.000 0.851 154 R CB 0.698 30.702 30.300 -0.495 0.000 1.168 154 R HN 0.994 nan 8.270 nan 0.000 0.472 155 W N 3.070 123.950 121.300 -0.699 0.000 2.465 155 W HA -0.088 4.572 4.660 0.000 0.000 0.268 155 W C 0.129 176.487 176.519 -0.268 0.000 1.242 155 W CA 0.474 57.542 57.345 -0.462 0.000 1.248 155 W CB -0.154 29.213 29.460 -0.156 0.000 1.118 155 W HN 0.450 nan 8.180 nan 0.000 0.587 156 E N 1.144 120.789 120.200 -0.925 0.000 2.110 156 E HA -0.192 4.158 4.350 0.001 0.000 0.193 156 E C 2.253 178.631 176.600 -0.369 0.000 0.988 156 E CA 1.774 57.688 56.400 -0.810 0.000 0.804 156 E CB -0.516 28.604 29.700 -0.968 0.000 0.745 156 E HN 0.233 nan 8.360 nan 0.000 0.458 157 R N 0.358 120.628 120.500 -0.383 0.000 2.090 157 R HA -0.065 4.276 4.340 0.001 0.000 0.228 157 R C 1.889 178.116 176.300 -0.122 0.000 1.110 157 R CA 0.804 56.736 56.100 -0.279 0.000 0.973 157 R CB -0.024 30.009 30.300 -0.446 0.000 0.869 157 R HN 0.119 nan 8.270 nan 0.000 0.440 158 I N 1.378 121.910 120.570 -0.063 0.000 2.208 158 I HA -0.269 3.901 4.170 0.001 0.000 0.245 158 I C 2.288 178.442 176.117 0.062 0.000 1.097 158 I CA 1.576 62.908 61.300 0.054 0.000 1.363 158 I CB -1.164 36.903 38.000 0.111 0.000 1.051 158 I HN 0.361 nan 8.210 nan 0.000 0.413 159 E N 1.306 121.553 120.200 0.078 0.000 2.077 159 E HA -0.219 4.132 4.350 0.001 0.000 0.193 159 E C 1.912 178.535 176.600 0.038 0.000 0.989 159 E CA 1.704 58.163 56.400 0.098 0.000 0.800 159 E CB -0.088 29.726 29.700 0.190 0.000 0.746 159 E HN 0.542 nan 8.360 nan 0.000 0.452 160 N N -0.476 118.218 118.700 -0.009 0.000 2.120 160 N HA -0.152 4.588 4.740 0.001 0.000 0.188 160 N C 1.908 177.412 175.510 -0.009 0.000 1.024 160 N CA 1.554 54.589 53.050 -0.024 0.000 0.852 160 N CB -0.104 38.345 38.487 -0.064 0.000 1.003 160 N HN 0.203 nan 8.380 nan 0.000 0.424 161 M N 0.546 120.144 119.600 -0.003 0.000 2.132 161 M HA -0.071 4.409 4.480 0.001 0.000 0.263 161 M C 2.377 178.692 176.300 0.024 0.000 1.065 161 M CA 1.172 56.479 55.300 0.012 0.000 1.122 161 M CB -0.159 32.457 32.600 0.026 0.000 1.365 161 M HN 0.225 nan 8.290 nan 0.000 0.411 162 A N 0.296 123.137 122.820 0.035 0.000 1.902 162 A HA -0.162 4.159 4.320 0.001 0.000 0.217 162 A C 2.139 179.739 177.584 0.026 0.000 1.181 162 A CA 1.591 53.650 52.037 0.036 0.000 0.623 162 A CB -0.513 18.515 19.000 0.046 0.000 0.818 162 A HN 0.381 nan 8.150 nan 0.000 0.443 163 K N -0.450 119.964 120.400 0.024 0.000 2.032 163 K HA -0.117 4.203 4.320 0.001 0.000 0.209 163 K C 2.256 178.863 176.600 0.012 0.000 1.048 163 K CA 1.173 57.471 56.287 0.017 0.000 0.927 163 K CB -0.344 32.166 32.500 0.015 0.000 0.712 163 K HN 0.440 nan 8.250 nan 0.000 0.441 164 A N 0.941 123.766 122.820 0.009 0.000 2.024 164 A HA -0.122 4.198 4.320 0.001 0.000 0.220 164 A C 1.800 179.390 177.584 0.009 0.000 1.164 164 A CA 1.282 53.323 52.037 0.006 0.000 0.643 164 A CB -0.369 18.633 19.000 0.003 0.000 0.806 164 A HN 0.220 nan 8.150 nan 0.000 0.451 165 L N -1.381 119.850 121.223 0.013 0.000 2.628 165 L HA 0.260 4.600 4.340 0.001 0.000 0.229 165 L C 1.519 178.397 176.870 0.014 0.000 1.137 165 L CA 0.373 55.222 54.840 0.014 0.000 0.909 165 L CB -0.066 42.004 42.059 0.019 0.000 1.137 165 L HN 0.509 nan 8.230 nan 0.000 0.470 166 G N 0.908 109.716 108.800 0.013 0.000 2.179 166 G HA2 -0.276 3.684 3.960 0.001 0.000 0.257 166 G HA3 -0.276 3.684 3.960 0.001 0.000 0.257 166 G C 0.200 175.108 174.900 0.013 0.000 1.010 166 G CA 0.135 45.242 45.100 0.011 0.000 0.736 166 G HN 0.271 nan 8.290 nan 0.000 0.513 167 L N -0.126 121.106 121.223 0.016 0.000 2.421 167 L HA 0.411 4.751 4.340 0.001 0.000 0.263 167 L C 0.720 177.599 176.870 0.016 0.000 1.122 167 L CA -0.948 53.902 54.840 0.017 0.000 0.804 167 L CB 0.730 42.802 42.059 0.022 0.000 1.150 167 L HN 0.138 nan 8.230 nan 0.000 0.457 168 D N 1.749 122.156 120.400 0.012 0.000 2.358 168 D HA 0.011 4.651 4.640 0.001 0.000 0.258 168 D C 1.146 177.453 176.300 0.012 0.000 1.223 168 D CA -0.399 53.606 54.000 0.008 0.000 0.886 168 D CB 1.057 41.858 40.800 0.003 0.000 1.120 168 D HN 0.317 nan 8.370 nan 0.000 0.482 169 I N 3.902 124.481 120.570 0.015 0.000 2.118 169 I HA -0.282 3.888 4.170 0.001 0.000 0.241 169 I C 1.743 177.867 176.117 0.012 0.000 1.070 169 I CA 1.179 62.493 61.300 0.024 0.000 1.327 169 I CB -1.073 36.945 38.000 0.031 0.000 1.034 169 I HN 0.414 nan 8.210 nan 0.000 0.405 170 D N 0.713 121.109 120.400 -0.007 0.000 2.149 170 D HA -0.201 4.439 4.640 0.001 0.000 0.198 170 D C 2.009 178.295 176.300 -0.024 0.000 0.990 170 D CA 1.269 55.254 54.000 -0.026 0.000 0.839 170 D CB -0.400 40.379 40.800 -0.034 0.000 0.948 170 D HN 0.328 nan 8.370 nan 0.000 0.460 171 N N -0.050 118.642 118.700 -0.015 0.000 2.142 171 N HA -0.116 4.624 4.740 0.001 0.000 0.186 171 N C 1.661 177.166 175.510 -0.009 0.000 1.023 171 N CA 0.776 53.817 53.050 -0.016 0.000 0.852 171 N CB -0.190 38.292 38.487 -0.008 0.000 0.998 171 N HN -0.033 nan 8.380 nan 0.000 0.424 172 V N 1.104 121.023 119.914 0.008 0.000 2.287 172 V HA -0.258 3.862 4.120 0.001 0.000 0.248 172 V C 2.326 178.438 176.094 0.030 0.000 1.053 172 V CA 1.807 64.122 62.300 0.026 0.000 1.027 172 V CB -0.498 31.352 31.823 0.044 0.000 0.646 172 V HN 0.414 nan 8.190 nan 0.000 0.447 173 M N -0.230 119.385 119.600 0.026 0.000 2.254 173 M HA -0.132 4.348 4.480 0.001 0.000 0.265 173 M C 2.116 178.403 176.300 -0.023 0.000 1.066 173 M CA 1.480 56.797 55.300 0.030 0.000 1.123 173 M CB -0.731 31.879 32.600 0.018 0.000 1.388 173 M HN 0.450 nan 8.290 nan 0.000 0.425 174 N N 0.770 119.438 118.700 -0.053 0.000 2.459 174 N HA -0.105 4.636 4.740 0.001 0.000 0.181 174 N C 0.656 176.070 175.510 -0.160 0.000 1.046 174 N CA 0.764 53.753 53.050 -0.101 0.000 0.904 174 N CB 0.080 38.517 38.487 -0.084 0.000 0.964 174 N HN 0.326 nan 8.380 nan 0.000 0.444 175 N N 0.396 119.033 118.700 -0.105 0.000 2.314 175 N HA 0.180 4.920 4.740 0.001 0.000 0.200 175 N C -0.619 174.840 175.510 -0.084 0.000 1.135 175 N CA 0.153 53.135 53.050 -0.114 0.000 0.835 175 N CB 0.758 39.224 38.487 -0.034 0.000 0.989 175 N HN 0.291 nan 8.380 nan 0.000 0.478 176 I N 1.062 121.588 120.570 -0.073 0.000 2.382 176 I HA 0.207 4.377 4.170 0.001 0.000 0.285 176 I C -0.699 175.415 176.117 -0.006 0.000 1.007 176 I CA -0.761 60.557 61.300 0.030 0.000 1.142 176 I CB 0.791 38.855 38.000 0.106 0.000 1.289 176 I HN -0.108 nan 8.210 nan 0.000 0.453 177 Y N 5.898 126.224 120.300 0.042 0.000 2.319 177 Y HA 0.307 4.857 4.550 0.000 0.000 0.328 177 Y C -0.312 175.608 175.900 0.033 0.000 1.133 177 Y CA 0.049 58.165 58.100 0.027 0.000 1.265 177 Y CB 0.789 39.250 38.460 0.001 0.000 1.218 177 Y HN 0.442 nan 8.280 nan 0.000 0.508 178 Y N 4.481 124.801 120.300 0.033 0.000 2.512 178 Y HA 0.726 5.276 4.550 0.000 0.000 0.348 178 Y C -1.533 174.346 175.900 -0.035 0.000 0.990 178 Y CA -1.835 56.196 58.100 -0.115 0.000 1.033 178 Y CB 1.462 39.690 38.460 -0.387 0.000 1.259 178 Y HN 0.612 nan 8.280 nan 0.000 0.461 179 I N 5.313 125.229 120.570 -1.090 0.000 2.743 179 I HA 0.436 4.607 4.170 0.001 0.000 0.292 179 I C -1.813 173.808 176.117 -0.828 0.000 1.343 179 I CA -0.919 59.920 61.300 -0.768 0.000 1.038 179 I CB 1.561 39.384 38.000 -0.296 0.000 1.311 179 I HN 0.772 nan 8.210 nan 0.000 0.426 180 R N 6.339 126.588 120.500 -0.418 0.000 2.202 180 R HA 0.704 5.044 4.340 0.001 0.000 0.334 180 R C -0.893 175.433 176.300 0.044 0.000 1.036 180 R CA -0.035 56.015 56.100 -0.083 0.000 0.878 180 R CB 1.280 31.672 30.300 0.154 0.000 1.067 180 R HN 0.612 nan 8.270 nan 0.000 0.457 181 A N 5.872 128.716 122.820 0.041 0.000 2.404 181 A HA 0.258 4.579 4.320 0.001 0.000 0.273 181 A C 0.883 178.659 177.584 0.320 0.000 1.144 181 A CA -0.497 51.579 52.037 0.066 0.000 0.806 181 A CB -0.141 18.866 19.000 0.012 0.000 1.080 181 A HN 1.003 nan 8.150 nan 0.000 0.509 182 I N 1.364 122.163 120.570 0.382 0.000 2.500 182 I HA -0.040 4.130 4.170 0.001 0.000 0.252 182 I C 0.771 176.703 176.117 -0.308 0.000 1.142 182 I CA 0.861 62.240 61.300 0.131 0.000 1.451 182 I CB -0.284 37.742 38.000 0.043 0.000 1.093 182 I HN 0.898 nan 8.210 nan 0.000 0.430 183 N N -1.989 116.399 118.700 -0.520 0.000 3.277 183 N HA 0.038 4.778 4.740 0.001 0.000 0.278 183 N C 0.482 175.627 175.510 -0.607 0.000 1.544 183 N CA -0.026 52.469 53.050 -0.925 0.000 0.869 183 N CB 0.164 38.391 38.487 -0.435 0.000 1.584 183 N HN -0.122 nan 8.380 nan 0.000 0.564 184 T N -3.732 110.507 114.554 -0.525 0.000 2.833 184 T HA -0.104 4.246 4.350 0.001 0.000 0.269 184 T C 0.573 175.082 174.700 -0.318 0.000 1.054 184 T CA 1.546 63.316 62.100 -0.550 0.000 1.135 184 T CB -0.475 67.881 68.868 -0.854 0.000 0.869 184 T HN 0.426 nan 8.240 nan 0.000 0.466 185 D N 0.366 120.653 120.400 -0.188 0.000 2.149 185 D HA -0.077 4.563 4.640 0.001 0.000 0.201 185 D C 1.873 178.168 176.300 -0.009 0.000 0.972 185 D CA 1.101 55.055 54.000 -0.077 0.000 0.835 185 D CB -0.493 40.278 40.800 -0.049 0.000 0.966 185 D HN 0.651 nan 8.370 nan 0.000 0.476 186 H N 0.677 119.666 119.070 -0.135 0.000 2.357 186 H HA -0.060 4.497 4.556 0.001 0.000 0.301 186 H C 2.113 177.406 175.328 -0.058 0.000 1.082 186 H CA 1.105 57.099 56.048 -0.089 0.000 1.342 186 H CB 0.400 30.103 29.762 -0.098 0.000 1.389 186 H HN 0.086 nan 8.280 nan 0.000 0.511 187 Q N 0.517 120.242 119.800 -0.126 0.000 2.096 187 Q HA -0.138 4.202 4.340 0.001 0.000 0.204 187 Q C 2.435 178.420 176.000 -0.025 0.000 0.982 187 Q CA 1.704 57.436 55.803 -0.118 0.000 0.850 187 Q CB 0.087 28.775 28.738 -0.083 0.000 0.901 187 Q HN 0.561 nan 8.270 nan 0.000 0.422 188 I N 0.172 120.707 120.570 -0.059 0.000 2.315 188 I HA -0.243 3.927 4.170 0.001 0.000 0.248 188 I C 2.336 178.498 176.117 0.074 0.000 1.117 188 I CA 0.883 62.221 61.300 0.063 0.000 1.404 188 I CB -0.324 37.701 38.000 0.043 0.000 1.071 188 I HN 0.230 nan 8.210 nan 0.000 0.419 189 A N 0.902 123.741 122.820 0.030 0.000 1.930 189 A HA -0.131 4.189 4.320 0.001 0.000 0.217 189 A C 2.289 179.870 177.584 -0.005 0.000 1.175 189 A CA 1.263 53.319 52.037 0.031 0.000 0.627 189 A CB -0.694 18.348 19.000 0.071 0.000 0.815 189 A HN 0.343 nan 8.150 nan 0.000 0.443 190 I N -0.466 120.063 120.570 -0.069 0.000 2.179 190 I HA -0.223 3.947 4.170 0.001 0.000 0.242 190 I C 2.321 178.401 176.117 -0.062 0.000 1.088 190 I CA 1.166 62.400 61.300 -0.110 0.000 1.357 190 I CB -0.239 37.626 38.000 -0.225 0.000 1.051 190 I HN 0.150 nan 8.210 nan 0.000 0.409 191 V N 0.557 120.469 119.914 -0.003 0.000 2.490 191 V HA -0.313 3.807 4.120 0.001 0.000 0.250 191 V C 2.115 178.192 176.094 -0.028 0.000 1.061 191 V CA 2.129 64.424 62.300 -0.008 0.000 1.064 191 V CB -0.619 31.240 31.823 0.059 0.000 0.670 191 V HN 0.450 nan 8.190 nan 0.000 0.461 192 D N 0.001 120.400 120.400 -0.001 0.000 2.144 192 D HA -0.149 4.492 4.640 0.001 0.000 0.200 192 D C 1.745 178.019 176.300 -0.044 0.000 0.978 192 D CA 0.973 54.966 54.000 -0.011 0.000 0.833 192 D CB -0.133 40.674 40.800 0.011 0.000 0.961 192 D HN 0.384 nan 8.370 nan 0.000 0.470 193 D N -0.333 120.036 120.400 -0.052 0.000 2.269 193 D HA -0.057 4.584 4.640 0.001 0.000 0.208 193 D C 2.117 178.344 176.300 -0.122 0.000 0.963 193 D CA 0.117 54.073 54.000 -0.074 0.000 0.864 193 D CB -0.092 40.671 40.800 -0.062 0.000 0.936 193 D HN 0.315 nan 8.370 nan 0.000 0.505 194 L N 0.504 121.644 121.223 -0.138 0.000 2.187 194 L HA -0.220 4.121 4.340 0.001 0.000 0.213 194 L C 2.324 179.034 176.870 -0.266 0.000 1.100 194 L CA 1.098 55.821 54.840 -0.195 0.000 0.765 194 L CB -0.317 41.636 42.059 -0.176 0.000 0.904 194 L HN 0.088 nan 8.230 nan 0.000 0.437 195 Q N -0.241 119.410 119.800 -0.248 0.000 2.050 195 Q HA -0.280 4.060 4.340 0.001 0.000 0.202 195 Q C 2.093 177.907 176.000 -0.311 0.000 0.980 195 Q CA 1.887 57.479 55.803 -0.351 0.000 0.840 195 Q CB -0.154 28.483 28.738 -0.169 0.000 0.898 195 Q HN 0.490 nan 8.270 nan 0.000 0.424 196 E N 0.490 120.580 120.200 -0.184 0.000 2.072 196 E HA -0.197 4.153 4.350 0.001 0.000 0.191 196 E C 1.962 178.465 176.600 -0.163 0.000 0.985 196 E CA 0.511 56.830 56.400 -0.136 0.000 0.801 196 E CB 0.023 29.672 29.700 -0.086 0.000 0.750 196 E HN 0.178 nan 8.360 nan 0.000 0.452 197 L N 0.813 121.915 121.223 -0.201 0.000 1.989 197 L HA -0.181 4.159 4.340 0.001 0.000 0.211 197 L C 2.490 179.213 176.870 -0.245 0.000 1.071 197 L CA 2.064 56.756 54.840 -0.246 0.000 0.749 197 L CB -0.707 41.154 42.059 -0.330 0.000 0.890 197 L HN 0.262 nan 8.230 nan 0.000 0.431 198 V N -4.097 115.645 119.914 -0.287 0.000 2.667 198 V HA -0.124 3.996 4.120 0.001 0.000 0.252 198 V C 2.480 178.469 176.094 -0.176 0.000 1.065 198 V CA 1.627 63.777 62.300 -0.250 0.000 1.083 198 V CB -1.104 30.516 31.823 -0.339 0.000 0.692 198 V HN 0.511 nan 8.190 nan 0.000 0.468 199 S N 0.780 116.354 115.700 -0.209 0.000 2.368 199 S HA -0.184 4.286 4.470 0.001 0.000 0.225 199 S C 1.996 176.584 174.600 -0.020 0.000 1.030 199 S CA 1.950 60.117 58.200 -0.055 0.000 0.999 199 S CB -0.344 62.828 63.200 -0.047 0.000 0.844 199 S HN 0.751 nan 8.310 nan 0.000 0.459 200 K N 0.078 120.449 120.400 -0.048 0.000 2.432 200 K HA 0.063 4.383 4.320 0.001 0.000 0.196 200 K C -0.064 176.536 176.600 0.001 0.000 1.038 200 K CA 0.679 56.955 56.287 -0.019 0.000 0.986 200 K CB 0.105 32.589 32.500 -0.028 0.000 0.782 200 K HN 0.201 nan 8.250 nan 0.000 0.485 201 D N -0.176 120.219 120.400 -0.008 0.000 2.472 201 D HA 0.140 4.780 4.640 0.001 0.000 0.248 201 D C -2.480 173.839 176.300 0.031 0.000 1.271 201 D CA -2.120 51.900 54.000 0.034 0.000 0.888 201 D CB 1.322 42.173 40.800 0.084 0.000 1.337 201 D HN -0.215 nan 8.370 nan 0.000 0.526 202 P HA -0.037 nan 4.420 nan 0.000 0.239 202 P C 1.172 178.504 177.300 0.053 0.000 1.184 202 P CA 0.525 63.655 63.100 0.050 0.000 0.760 202 P CB 0.144 31.876 31.700 0.054 0.000 0.884 203 S N -1.267 114.470 115.700 0.061 0.000 2.489 203 S HA 0.008 4.479 4.470 0.001 0.000 0.228 203 S C 0.870 175.515 174.600 0.076 0.000 0.995 203 S CA -0.015 58.224 58.200 0.064 0.000 0.934 203 S CB -1.043 62.196 63.200 0.065 0.000 0.771 203 S HN 0.054 nan 8.310 nan 0.000 0.522 204 I N 2.526 123.146 120.570 0.084 0.000 2.581 204 I HA 0.119 4.289 4.170 0.001 0.000 0.285 204 I C 1.083 177.233 176.117 0.054 0.000 1.129 204 I CA -0.041 61.309 61.300 0.083 0.000 1.397 204 I CB 0.645 38.669 38.000 0.040 0.000 1.399 204 I HN 0.105 nan 8.210 nan 0.000 0.537 205 K N 5.762 126.197 120.400 0.058 0.000 2.402 205 K HA 0.356 4.676 4.320 0.001 0.000 0.204 205 K C -0.602 176.024 176.600 0.042 0.000 1.056 205 K CA -0.090 56.225 56.287 0.048 0.000 1.069 205 K CB 0.806 33.335 32.500 0.048 0.000 0.888 205 K HN 0.407 nan 8.250 nan 0.000 0.546 206 L N 0.721 121.972 121.223 0.046 0.000 2.455 206 L HA 0.531 4.872 4.340 0.001 0.000 0.264 206 L C -1.612 175.273 176.870 0.024 0.000 0.968 206 L CA -0.541 54.322 54.840 0.038 0.000 0.827 206 L CB 1.755 43.847 42.059 0.055 0.000 1.317 206 L HN -0.082 nan 8.230 nan 0.000 0.407 207 I N 5.220 125.787 120.570 -0.005 0.000 2.466 207 I HA 0.521 4.691 4.170 0.001 0.000 0.289 207 I C -1.020 175.060 176.117 -0.061 0.000 1.026 207 I CA -0.911 60.367 61.300 -0.036 0.000 1.078 207 I CB 2.129 40.094 38.000 -0.059 0.000 1.249 207 I HN 0.258 nan 8.210 nan 0.000 0.429 208 V N 7.149 126.991 119.914 -0.120 0.000 2.448 208 V HA 0.411 4.532 4.120 0.001 0.000 0.295 208 V C -0.303 175.631 176.094 -0.265 0.000 1.025 208 V CA -0.615 61.554 62.300 -0.218 0.000 0.859 208 V CB 2.250 33.827 31.823 -0.410 0.000 0.988 208 V HN 0.392 nan 8.190 nan 0.000 0.431 209 V N 4.051 123.867 119.914 -0.164 0.000 2.349 209 V HA 0.326 4.446 4.120 0.001 0.000 0.284 209 V C -0.396 175.659 176.094 -0.065 0.000 1.014 209 V CA -0.617 61.622 62.300 -0.101 0.000 0.826 209 V CB 1.620 33.434 31.823 -0.014 0.000 1.009 209 V HN 0.959 nan 8.190 nan 0.000 0.431 210 D N 2.914 123.265 120.400 -0.082 0.000 2.256 210 D HA 0.372 5.012 4.640 0.001 0.000 0.250 210 D C 0.577 176.926 176.300 0.082 0.000 1.093 210 D CA 0.359 54.368 54.000 0.016 0.000 0.882 210 D CB 1.049 41.890 40.800 0.068 0.000 1.185 210 D HN 0.586 nan 8.370 nan 0.000 0.437 211 S N 1.671 117.432 115.700 0.103 0.000 3.608 211 S HA -0.183 4.287 4.470 0.001 0.000 0.382 211 S C 1.162 175.824 174.600 0.105 0.000 0.945 211 S CA 0.432 58.696 58.200 0.106 0.000 1.256 211 S CB -1.380 61.878 63.200 0.097 0.000 0.913 211 S HN 0.534 nan 8.310 nan 0.000 0.518 212 V N 1.563 121.552 119.914 0.125 0.000 2.469 212 V HA -0.219 3.901 4.120 0.001 0.000 0.251 212 V C 2.372 178.624 176.094 0.264 0.000 1.064 212 V CA 2.761 65.171 62.300 0.183 0.000 1.066 212 V CB -0.501 31.414 31.823 0.152 0.000 0.667 212 V HN 1.024 nan 8.190 nan 0.000 0.461 213 T N -3.614 111.060 114.554 0.199 0.000 3.067 213 T HA -0.074 4.276 4.350 0.001 0.000 0.257 213 T C 1.997 176.866 174.700 0.282 0.000 1.105 213 T CA 1.240 63.494 62.100 0.256 0.000 1.104 213 T CB -0.178 68.769 68.868 0.132 0.000 0.925 213 T HN 0.504 nan 8.240 nan 0.000 0.498 214 S N 1.808 117.600 115.700 0.153 0.000 2.401 214 S HA -0.356 4.114 4.470 0.001 0.000 0.236 214 S C 2.024 176.679 174.600 0.092 0.000 1.058 214 S CA 1.996 60.229 58.200 0.056 0.000 1.151 214 S CB -0.854 62.285 63.200 -0.102 0.000 1.049 214 S HN 0.756 nan 8.310 nan 0.000 0.432 215 H N -0.664 118.460 119.070 0.091 0.000 2.457 215 H HA 0.033 4.589 4.556 0.001 0.000 0.294 215 H C 1.961 177.263 175.328 -0.044 0.000 1.064 215 H CA 1.283 57.311 56.048 -0.034 0.000 1.330 215 H CB -0.617 29.046 29.762 -0.165 0.000 1.395 215 H HN 0.552 nan 8.280 nan 0.000 0.541 216 F N 0.964 121.049 119.950 0.227 0.000 2.259 216 F HA -0.038 4.489 4.527 0.001 0.000 0.298 216 F C 2.611 178.564 175.800 0.254 0.000 1.088 216 F CA 0.739 58.893 58.000 0.257 0.000 1.358 216 F CB -0.012 39.079 39.000 0.151 0.000 1.040 216 F HN -0.019 nan 8.300 nan 0.000 0.505 217 R N -0.009 120.689 120.500 0.330 0.000 2.073 217 R HA -0.047 4.294 4.340 0.001 0.000 0.229 217 R C 2.445 178.836 176.300 0.152 0.000 1.120 217 R CA 1.107 57.337 56.100 0.216 0.000 0.967 217 R CB -0.710 29.684 30.300 0.156 0.000 0.862 217 R HN 0.251 nan 8.270 nan 0.000 0.436 218 A N 1.271 124.167 122.820 0.126 0.000 1.930 218 A HA -0.163 4.157 4.320 0.001 0.000 0.217 218 A C 1.712 179.286 177.584 -0.017 0.000 1.175 218 A CA 1.317 53.392 52.037 0.063 0.000 0.627 218 A CB -0.164 18.887 19.000 0.084 0.000 0.815 218 A HN 0.300 nan 8.150 nan 0.000 0.443 219 E N -2.327 117.832 120.200 -0.069 0.000 2.385 219 E HA 0.023 4.374 4.350 0.001 0.000 0.194 219 E C -0.672 175.511 176.600 -0.694 0.000 1.013 219 E CA 0.306 56.488 56.400 -0.363 0.000 0.866 219 E CB 0.146 29.576 29.700 -0.450 0.000 0.832 219 E HN 0.765 nan 8.360 nan 0.000 0.500 220 Y N 0.641 120.976 120.300 0.059 0.000 2.470 220 Y HA 0.247 4.797 4.550 0.000 0.000 0.352 220 Y C -2.381 173.557 175.900 0.063 0.000 0.967 220 Y CA -2.555 55.584 58.100 0.066 0.000 1.121 220 Y CB 0.627 39.147 38.460 0.099 0.000 1.149 220 Y HN -0.029 nan 8.280 nan 0.000 0.641 221 P HA 0.362 nan 4.420 nan 0.000 0.276 221 P C 0.436 177.781 177.300 0.075 0.000 1.244 221 P CA 0.306 63.453 63.100 0.079 0.000 0.801 221 P CB 1.698 33.421 31.700 0.039 0.000 1.006 222 G N 1.368 110.207 108.800 0.064 0.000 2.728 222 G HA2 -0.213 3.747 3.960 0.001 0.000 0.686 222 G HA3 -0.213 3.747 3.960 0.001 0.000 0.686 222 G C 0.737 175.671 174.900 0.056 0.000 1.337 222 G CA -0.469 44.662 45.100 0.052 0.000 0.861 222 G HN 0.602 nan 8.290 nan 0.000 0.597 223 R N 1.152 121.678 120.500 0.043 0.000 2.249 223 R HA -0.122 4.219 4.340 0.001 0.000 0.230 223 R C 2.542 178.865 176.300 0.038 0.000 1.121 223 R CA 2.199 58.321 56.100 0.037 0.000 0.997 223 R CB -0.322 29.994 30.300 0.027 0.000 0.867 223 R HN 0.904 nan 8.270 nan 0.000 0.465 224 E N -0.792 119.432 120.200 0.041 0.000 2.160 224 E HA -0.145 4.205 4.350 0.001 0.000 0.195 224 E C 0.886 177.519 176.600 0.055 0.000 0.991 224 E CA 1.158 57.583 56.400 0.041 0.000 0.810 224 E CB -0.142 29.582 29.700 0.039 0.000 0.742 224 E HN 0.187 nan 8.360 nan 0.000 0.466 225 N N 0.056 118.801 118.700 0.076 0.000 2.204 225 N HA 0.063 4.803 4.740 0.001 0.000 0.219 225 N C 1.130 176.697 175.510 0.095 0.000 1.151 225 N CA -0.084 53.032 53.050 0.110 0.000 0.867 225 N CB 0.649 39.243 38.487 0.178 0.000 1.043 225 N HN 0.133 nan 8.380 nan 0.000 0.516 226 L N 1.656 122.916 121.223 0.062 0.000 2.042 226 L HA -0.106 4.235 4.340 0.001 0.000 0.210 226 L C 2.135 179.012 176.870 0.012 0.000 1.076 226 L CA 1.663 56.527 54.840 0.039 0.000 0.749 226 L CB -0.610 41.465 42.059 0.026 0.000 0.893 226 L HN 0.111 nan 8.230 nan 0.000 0.432 227 A N -1.244 121.580 122.820 0.007 0.000 1.858 227 A HA -0.141 4.179 4.320 0.001 0.000 0.216 227 A C 2.238 179.800 177.584 -0.035 0.000 1.190 227 A CA 2.051 54.080 52.037 -0.014 0.000 0.617 227 A CB -1.155 17.841 19.000 -0.007 0.000 0.827 227 A HN 0.284 nan 8.150 nan 0.000 0.443 228 V N 0.187 120.083 119.914 -0.029 0.000 2.407 228 V HA -0.260 3.860 4.120 0.001 0.000 0.248 228 V C 2.639 178.619 176.094 -0.189 0.000 1.055 228 V CA 2.280 64.528 62.300 -0.088 0.000 1.049 228 V CB -0.889 30.905 31.823 -0.048 0.000 0.662 228 V HN 0.629 nan 8.190 nan 0.000 0.455 229 R N -0.368 120.060 120.500 -0.121 0.000 2.080 229 R HA -0.197 4.143 4.340 0.001 0.000 0.236 229 R C 2.507 178.723 176.300 -0.140 0.000 1.137 229 R CA 1.732 57.765 56.100 -0.111 0.000 0.943 229 R CB -0.320 30.028 30.300 0.080 0.000 0.846 229 R HN 0.429 nan 8.270 nan 0.000 0.431 230 Q N 0.238 119.978 119.800 -0.099 0.000 2.112 230 Q HA -0.254 4.087 4.340 0.001 0.000 0.206 230 Q C 2.028 177.946 176.000 -0.137 0.000 0.987 230 Q CA 1.594 57.329 55.803 -0.114 0.000 0.858 230 Q CB -0.224 28.469 28.738 -0.074 0.000 0.905 230 Q HN 0.431 nan 8.270 nan 0.000 0.420 231 Q N 0.875 120.601 119.800 -0.123 0.000 2.079 231 Q HA -0.124 4.217 4.340 0.001 0.000 0.200 231 Q C 1.634 177.561 176.000 -0.122 0.000 0.974 231 Q CA 1.432 57.169 55.803 -0.109 0.000 0.840 231 Q CB 0.099 28.785 28.738 -0.086 0.000 0.898 231 Q HN 0.309 nan 8.270 nan 0.000 0.430 232 K N -0.020 120.285 120.400 -0.158 0.000 2.116 232 K HA -0.090 4.230 4.320 0.001 0.000 0.203 232 K C 2.130 178.575 176.600 -0.258 0.000 1.052 232 K CA 0.729 56.950 56.287 -0.110 0.000 0.952 232 K CB -0.112 32.377 32.500 -0.018 0.000 0.729 232 K HN 0.076 nan 8.250 nan 0.000 0.446 233 L N 2.016 122.917 121.223 -0.537 0.000 2.017 233 L HA -0.156 4.185 4.340 0.001 0.000 0.208 233 L C 1.442 178.132 176.870 -0.300 0.000 1.073 233 L CA 1.808 56.188 54.840 -0.767 0.000 0.745 233 L CB -0.601 41.053 42.059 -0.675 0.000 0.894 233 L HN 0.141 nan 8.230 nan 0.000 0.432 234 N N -0.024 118.562 118.700 -0.191 0.000 2.223 234 N HA -0.221 4.519 4.740 0.001 0.000 0.185 234 N C 1.829 177.320 175.510 -0.031 0.000 1.016 234 N CA 1.290 54.281 53.050 -0.099 0.000 0.863 234 N CB -0.214 38.219 38.487 -0.091 0.000 0.983 234 N HN 0.466 nan 8.380 nan 0.000 0.429 235 K N 0.078 120.465 120.400 -0.022 0.000 2.057 235 K HA -0.121 4.200 4.320 0.001 0.000 0.206 235 K C 2.058 178.729 176.600 0.118 0.000 1.050 235 K CA 0.945 57.264 56.287 0.053 0.000 0.935 235 K CB -0.103 32.425 32.500 0.047 0.000 0.715 235 K HN 0.306 nan 8.250 nan 0.000 0.439 236 H N 0.460 119.517 119.070 -0.022 0.000 2.321 236 H HA -0.089 4.467 4.556 0.001 0.000 0.300 236 H C 1.997 177.321 175.328 -0.006 0.000 1.087 236 H CA 1.628 57.682 56.048 0.011 0.000 1.319 236 H CB 0.115 29.887 29.762 0.018 0.000 1.379 236 H HN 0.168 nan 8.280 nan 0.000 0.501 237 L N -0.175 120.997 121.223 -0.085 0.000 2.201 237 L HA -0.175 4.165 4.340 0.001 0.000 0.212 237 L C 2.650 179.481 176.870 -0.065 0.000 1.105 237 L CA 1.180 55.948 54.840 -0.120 0.000 0.775 237 L CB -0.506 41.506 42.059 -0.077 0.000 0.913 237 L HN 0.348 nan 8.230 nan 0.000 0.440 238 H N 0.144 119.161 119.070 -0.089 0.000 2.357 238 H HA -0.212 4.344 4.556 0.000 0.000 0.301 238 H C 2.330 177.622 175.328 -0.060 0.000 1.082 238 H CA 1.973 57.983 56.048 -0.063 0.000 1.342 238 H CB 0.116 29.853 29.762 -0.042 0.000 1.389 238 H HN 0.286 nan 8.280 nan 0.000 0.511 239 Q N -0.020 119.705 119.800 -0.125 0.000 2.084 239 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 239 Q C 2.234 178.118 176.000 -0.193 0.000 0.978 239 Q CA 1.799 57.504 55.803 -0.163 0.000 0.844 239 Q CB -0.103 28.601 28.738 -0.056 0.000 0.898 239 Q HN 0.561 nan 8.270 nan 0.000 0.426 240 L N 0.327 121.423 121.223 -0.210 0.000 2.046 240 L HA -0.185 4.155 4.340 0.001 0.000 0.208 240 L C 2.839 179.624 176.870 -0.143 0.000 1.077 240 L CA 1.756 56.488 54.840 -0.181 0.000 0.747 240 L CB -0.893 41.042 42.059 -0.206 0.000 0.896 240 L HN 0.492 nan 8.230 nan 0.000 0.432 241 T N -2.800 111.659 114.554 -0.159 0.000 2.788 241 T HA -0.167 4.183 4.350 0.001 0.000 0.268 241 T C 2.070 176.680 174.700 -0.150 0.000 1.044 241 T CA 0.610 62.630 62.100 -0.133 0.000 1.139 241 T CB -0.223 68.582 68.868 -0.105 0.000 0.867 241 T HN 0.154 nan 8.240 nan 0.000 0.454 242 R N 0.455 120.808 120.500 -0.244 0.000 2.115 242 R HA 0.135 4.476 4.340 0.001 0.000 0.230 242 R C 2.355 178.626 176.300 -0.048 0.000 1.111 242 R CA 0.638 56.627 56.100 -0.185 0.000 0.976 242 R CB -1.115 29.029 30.300 -0.259 0.000 0.870 242 R HN 0.370 nan 8.270 nan 0.000 0.445 243 L N 0.826 122.035 121.223 -0.024 0.000 2.027 243 L HA -0.038 4.302 4.340 0.001 0.000 0.206 243 L C 2.274 179.210 176.870 0.110 0.000 1.074 243 L CA 1.911 56.810 54.840 0.098 0.000 0.745 243 L CB -1.041 41.009 42.059 -0.014 0.000 0.898 243 L HN 0.123 nan 8.230 nan 0.000 0.433 244 A N -0.526 122.302 122.820 0.013 0.000 1.859 244 A HA -0.279 4.041 4.320 0.001 0.000 0.217 244 A C 2.129 179.718 177.584 0.008 0.000 1.198 244 A CA 2.151 54.193 52.037 0.009 0.000 0.629 244 A CB -0.777 18.208 19.000 -0.025 0.000 0.830 244 A HN 0.618 nan 8.150 nan 0.000 0.446 245 E N -0.624 119.561 120.200 -0.025 0.000 2.077 245 E HA -0.106 4.244 4.350 0.001 0.000 0.193 245 E C 1.948 178.501 176.600 -0.077 0.000 0.989 245 E CA 1.327 57.699 56.400 -0.048 0.000 0.800 245 E CB -0.270 29.393 29.700 -0.061 0.000 0.746 245 E HN 0.425 nan 8.360 nan 0.000 0.452 246 V N 0.056 119.907 119.914 -0.105 0.000 2.535 246 V HA -0.170 3.950 4.120 0.001 0.000 0.246 246 V C 1.194 177.017 176.094 -0.451 0.000 1.045 246 V CA 1.357 63.486 62.300 -0.286 0.000 1.058 246 V CB -0.316 31.286 31.823 -0.368 0.000 0.689 246 V HN 0.260 nan 8.190 nan 0.000 0.461 247 Y N -0.516 119.760 120.300 -0.041 0.000 2.485 247 Y HA 0.321 4.872 4.550 0.000 0.000 0.260 247 Y C 0.825 176.710 175.900 -0.026 0.000 1.173 247 Y CA -0.293 57.788 58.100 -0.033 0.000 1.252 247 Y CB -0.038 38.399 38.460 -0.038 0.000 1.123 247 Y HN 0.306 nan 8.280 nan 0.000 0.524 248 D N 1.240 121.667 120.400 0.045 0.000 2.828 248 D HA -0.215 4.426 4.640 0.001 0.000 0.241 248 D C -0.800 175.528 176.300 0.048 0.000 1.142 248 D CA 0.622 54.639 54.000 0.028 0.000 0.755 248 D CB -1.175 39.635 40.800 0.015 0.000 1.014 248 D HN 0.384 nan 8.370 nan 0.000 0.420 249 I N -0.140 120.459 120.570 0.048 0.000 2.828 249 I HA 0.666 4.836 4.170 0.001 0.000 0.302 249 I C 0.353 176.483 176.117 0.020 0.000 1.101 249 I CA -1.116 60.207 61.300 0.039 0.000 1.031 249 I CB 2.017 40.043 38.000 0.044 0.000 1.231 249 I HN 0.226 nan 8.210 nan 0.000 0.427 250 A N 4.917 127.749 122.820 0.020 0.000 2.274 250 A HA 0.713 5.033 4.320 0.001 0.000 0.309 250 A C -0.753 176.836 177.584 0.009 0.000 1.226 250 A CA -0.384 51.663 52.037 0.017 0.000 0.853 250 A CB 0.691 19.710 19.000 0.031 0.000 1.146 250 A HN 0.406 nan 8.150 nan 0.000 0.518 251 V N 4.591 124.504 119.914 -0.001 0.000 2.448 251 V HA 0.376 4.497 4.120 0.001 0.000 0.295 251 V C -0.536 175.559 176.094 0.001 0.000 1.025 251 V CA -0.532 61.760 62.300 -0.014 0.000 0.859 251 V CB 1.408 33.207 31.823 -0.039 0.000 0.988 251 V HN 0.714 nan 8.190 nan 0.000 0.431 252 I N 6.221 126.797 120.570 0.010 0.000 2.404 252 I HA 0.560 4.730 4.170 0.001 0.000 0.293 252 I C -0.106 176.028 176.117 0.028 0.000 0.992 252 I CA -0.499 60.833 61.300 0.053 0.000 1.149 252 I CB 1.680 39.745 38.000 0.108 0.000 1.315 252 I HN 0.613 nan 8.210 nan 0.000 0.446 253 I N 2.785 123.388 120.570 0.054 0.000 2.646 253 I HA 0.825 4.995 4.170 0.001 0.000 0.299 253 I C -0.036 176.153 176.117 0.120 0.000 1.036 253 I CA -0.491 60.840 61.300 0.052 0.000 1.074 253 I CB 2.370 40.385 38.000 0.025 0.000 1.258 253 I HN 0.606 nan 8.210 nan 0.000 0.430 254 T N 0.802 115.428 114.554 0.120 0.000 2.916 254 T HA 0.576 4.926 4.350 0.001 0.000 0.292 254 T C -0.707 174.087 174.700 0.157 0.000 1.055 254 T CA -0.839 61.367 62.100 0.177 0.000 1.009 254 T CB 1.953 70.924 68.868 0.173 0.000 1.118 254 T HN 0.706 nan 8.240 nan 0.000 0.497 255 N N 1.247 120.067 118.700 0.200 0.000 2.287 255 N HA 0.272 5.012 4.740 0.001 0.000 0.289 255 N C -1.540 174.096 175.510 0.210 0.000 1.066 255 N CA -0.561 52.594 53.050 0.175 0.000 0.841 255 N CB 2.818 41.386 38.487 0.135 0.000 1.599 255 N HN 0.780 nan 8.380 nan 0.000 0.476 256 Q N 1.663 121.566 119.800 0.172 0.000 2.296 256 Q HA 0.622 4.962 4.340 0.001 0.000 0.257 256 Q C -1.072 175.032 176.000 0.175 0.000 0.942 256 Q CA -0.280 55.629 55.803 0.177 0.000 0.939 256 Q CB 0.852 29.693 28.738 0.171 0.000 1.198 256 Q HN 0.374 nan 8.270 nan 0.000 0.429 282 G N -0.434 108.355 108.800 -0.019 0.000 4.166 282 G HA2 0.353 4.314 3.960 0.001 0.000 0.115 282 G HA3 0.353 4.314 3.960 0.001 0.000 0.115 282 G C -1.201 173.710 174.900 0.018 0.000 1.297 282 G CA 0.088 45.182 45.100 -0.010 0.000 1.045 282 G HN 0.285 nan 8.290 nan 0.000 0.346 283 I N 1.655 122.220 120.570 -0.009 0.000 2.610 283 I HA 0.480 4.650 4.170 0.001 0.000 0.289 283 I C -0.987 175.081 176.117 -0.081 0.000 1.163 283 I CA -0.729 60.559 61.300 -0.021 0.000 1.044 283 I CB 2.417 40.403 38.000 -0.024 0.000 1.251 283 I HN 0.073 nan 8.210 nan 0.000 0.424 284 R N 6.731 127.206 120.500 -0.042 0.000 2.437 284 R HA 0.777 5.118 4.340 0.001 0.000 0.310 284 R C -1.238 175.073 176.300 0.019 0.000 0.955 284 R CA -0.865 55.247 56.100 0.020 0.000 0.851 284 R CB 2.462 32.826 30.300 0.106 0.000 1.161 284 R HN 0.482 nan 8.270 nan 0.000 0.446 285 I N 1.764 122.307 120.570 -0.045 0.000 2.499 285 I HA 0.181 4.351 4.170 0.001 0.000 0.288 285 I C -0.286 175.705 176.117 -0.210 0.000 1.048 285 I CA -0.564 60.666 61.300 -0.117 0.000 1.062 285 I CB 2.435 40.283 38.000 -0.253 0.000 1.238 285 I HN 0.426 nan 8.210 nan 0.000 0.426 286 Q N 6.572 126.159 119.800 -0.354 0.000 2.241 286 Q HA 0.685 5.025 4.340 0.001 0.000 0.254 286 Q C -1.754 174.075 176.000 -0.285 0.000 0.917 286 Q CA -0.601 54.737 55.803 -0.774 0.000 0.919 286 Q CB 1.491 29.827 28.738 -0.670 0.000 1.237 286 Q HN 0.617 nan 8.270 nan 0.000 0.434 287 L N 3.220 124.301 121.223 -0.236 0.000 2.346 287 L HA 0.657 4.998 4.340 0.001 0.000 0.274 287 L C -0.530 176.294 176.870 -0.076 0.000 1.007 287 L CA -0.816 54.006 54.840 -0.030 0.000 0.818 287 L CB 2.042 44.148 42.059 0.078 0.000 1.284 287 L HN 0.606 nan 8.230 nan 0.000 0.424 288 K N 1.931 122.298 120.400 -0.055 0.000 2.502 288 K HA 0.416 4.736 4.320 0.001 0.000 0.257 288 K C -1.245 175.305 176.600 -0.083 0.000 0.938 288 K CA -1.050 55.201 56.287 -0.059 0.000 0.819 288 K CB 3.027 35.498 32.500 -0.047 0.000 1.333 288 K HN 0.431 nan 8.250 nan 0.000 0.434 289 K N 1.105 121.464 120.400 -0.069 0.000 2.382 289 K HA 0.116 4.436 4.320 0.001 0.000 0.275 289 K C 0.071 176.619 176.600 -0.086 0.000 1.009 289 K CA 0.253 56.488 56.287 -0.086 0.000 0.970 289 K CB 1.228 33.698 32.500 -0.050 0.000 0.934 289 K HN 0.435 nan 8.250 nan 0.000 0.479 290 S N 1.255 116.888 115.700 -0.112 0.000 2.837 290 S HA 0.282 4.753 4.470 0.001 0.000 0.314 290 S C -0.762 173.789 174.600 -0.081 0.000 1.098 290 S CA -0.933 57.211 58.200 -0.094 0.000 0.903 290 S CB 0.979 64.108 63.200 -0.119 0.000 1.310 290 S HN 0.648 nan 8.310 nan 0.000 0.581 291 R N 0.575 121.034 120.500 -0.069 0.000 2.473 291 R HA 0.382 4.723 4.340 0.001 0.000 0.315 291 R C 1.058 177.319 176.300 -0.064 0.000 0.972 291 R CA 1.266 57.333 56.100 -0.056 0.000 1.047 291 R CB -0.992 29.280 30.300 -0.046 0.000 0.932 291 R HN 0.927 nan 8.270 nan 0.000 0.411 292 G N 4.339 113.108 108.800 -0.053 0.000 2.583 292 G HA2 -0.478 3.483 3.960 0.001 0.000 0.292 292 G HA3 -0.478 3.483 3.960 0.001 0.000 0.292 292 G C 0.380 175.236 174.900 -0.073 0.000 1.203 292 G CA 0.572 45.640 45.100 -0.054 0.000 0.987 292 G HN 0.954 nan 8.290 nan 0.000 0.554 293 N N 0.475 119.128 118.700 -0.077 0.000 2.434 293 N HA 0.114 4.854 4.740 0.001 0.000 0.196 293 N C 0.794 176.211 175.510 -0.154 0.000 1.183 293 N CA 0.034 53.025 53.050 -0.098 0.000 0.849 293 N CB 0.094 38.536 38.487 -0.075 0.000 0.992 293 N HN 0.595 nan 8.380 nan 0.000 0.460 294 R N 0.934 121.337 120.500 -0.162 0.000 2.441 294 R HA 0.334 4.674 4.340 0.001 0.000 0.284 294 R C -0.178 175.925 176.300 -0.329 0.000 1.070 294 R CA -0.278 55.683 56.100 -0.231 0.000 1.047 294 R CB 0.745 30.951 30.300 -0.156 0.000 1.016 294 R HN 0.173 nan 8.270 nan 0.000 0.477 295 R N 2.152 122.306 120.500 -0.576 0.000 2.771 295 R HA 0.492 4.832 4.340 0.001 0.000 0.274 295 R C -0.751 175.210 176.300 -0.565 0.000 0.987 295 R CA -0.929 54.773 56.100 -0.662 0.000 0.908 295 R CB 1.681 31.354 30.300 -1.046 0.000 1.213 295 R HN 0.447 nan 8.270 nan 0.000 0.468 296 I N 1.343 121.765 120.570 -0.247 0.000 2.406 296 I HA 0.468 4.639 4.170 0.001 0.000 0.290 296 I C -0.113 176.062 176.117 0.097 0.000 0.999 296 I CA -0.816 60.454 61.300 -0.050 0.000 1.124 296 I CB 1.575 39.550 38.000 -0.042 0.000 1.289 296 I HN 0.596 nan 8.210 nan 0.000 0.441 297 A N 7.465 130.417 122.820 0.221 0.000 2.318 297 A HA 0.776 5.096 4.320 0.001 0.000 0.317 297 A C -0.165 177.479 177.584 0.100 0.000 1.159 297 A CA -0.712 51.456 52.037 0.217 0.000 0.799 297 A CB 1.123 20.313 19.000 0.316 0.000 1.194 297 A HN 0.797 nan 8.150 nan 0.000 0.479 298 R N 2.553 123.076 120.500 0.039 0.000 2.561 298 R HA 0.599 4.939 4.340 0.001 0.000 0.297 298 R C -1.656 174.643 176.300 -0.002 0.000 0.969 298 R CA -0.497 55.611 56.100 0.014 0.000 0.879 298 R CB 1.552 31.854 30.300 0.003 0.000 1.178 298 R HN 0.390 nan 8.270 nan 0.000 0.445 299 V N 4.986 124.897 119.914 -0.005 0.000 2.529 299 V HA -0.006 4.115 4.120 0.001 0.000 0.292 299 V C 0.868 176.967 176.094 0.008 0.000 1.028 299 V CA 0.167 62.456 62.300 -0.018 0.000 1.074 299 V CB 1.339 33.139 31.823 -0.038 0.000 0.958 299 V HN 0.785 nan 8.190 nan 0.000 0.481 300 V N 2.745 122.680 119.914 0.035 0.000 3.212 300 V HA 0.251 4.371 4.120 0.001 0.000 0.244 300 V C 0.224 176.349 176.094 0.052 0.000 1.151 300 V CA 0.824 63.170 62.300 0.077 0.000 1.119 300 V CB 0.523 32.462 31.823 0.194 0.000 0.838 300 V HN 0.973 nan 8.190 nan 0.000 0.470 301 D N 0.082 120.502 120.400 0.034 0.000 2.452 301 D HA 0.569 5.209 4.640 0.001 0.000 0.226 301 D C -0.904 175.401 176.300 0.009 0.000 1.366 301 D CA 0.467 54.479 54.000 0.020 0.000 0.986 301 D CB 1.395 42.208 40.800 0.022 0.000 1.420 301 D HN 0.224 nan 8.370 nan 0.000 0.583 302 A N 4.629 127.452 122.820 0.005 0.000 2.333 302 A HA 0.446 4.766 4.320 0.001 0.000 0.298 302 A C -2.373 175.218 177.584 0.012 0.000 1.239 302 A CA -0.732 51.316 52.037 0.017 0.000 0.896 302 A CB 0.903 19.849 19.000 -0.091 0.000 1.421 302 A HN 0.330 nan 8.150 nan 0.000 0.433 303 P HA -0.236 nan 4.420 nan 0.000 0.217 303 P C 1.249 178.607 177.300 0.097 0.000 1.148 303 P CA 1.994 65.144 63.100 0.083 0.000 0.834 303 P CB -0.019 31.733 31.700 0.087 0.000 0.783 304 H N -2.248 116.816 119.070 -0.011 0.000 2.551 304 H HA 0.159 4.716 4.556 0.001 0.000 0.266 304 H C 0.529 175.852 175.328 -0.008 0.000 0.964 304 H CA 0.151 56.194 56.048 -0.009 0.000 1.180 304 H CB -0.806 28.950 29.762 -0.010 0.000 1.408 304 H HN 0.139 nan 8.280 nan 0.000 0.563 305 L N 2.369 123.299 121.223 -0.488 0.000 2.322 305 L HA 0.391 4.732 4.340 0.001 0.000 0.279 305 L C -2.229 174.548 176.870 -0.155 0.000 1.036 305 L CA -2.203 52.428 54.840 -0.348 0.000 0.807 305 L CB 1.486 43.315 42.059 -0.383 0.000 1.226 305 L HN -0.048 nan 8.230 nan 0.000 0.433 306 P HA 0.038 nan 4.420 nan 0.000 0.268 306 P C -0.596 176.676 177.300 -0.048 0.000 1.204 306 P CA -0.313 62.755 63.100 -0.054 0.000 0.768 306 P CB 0.512 32.190 31.700 -0.037 0.000 0.842 307 E N 1.992 122.173 120.200 -0.031 0.000 2.376 307 E HA 0.486 4.836 4.350 0.001 0.000 0.266 307 E C 0.326 176.918 176.600 -0.013 0.000 1.009 307 E CA 0.514 56.902 56.400 -0.021 0.000 0.902 307 E CB -0.072 29.622 29.700 -0.010 0.000 0.972 307 E HN 0.650 nan 8.360 nan 0.000 0.439 308 G N 3.090 111.885 108.800 -0.008 0.000 2.322 308 G HA2 0.344 4.304 3.960 0.001 0.000 0.295 308 G HA3 0.344 4.304 3.960 0.001 0.000 0.295 308 G C -1.335 173.570 174.900 0.009 0.000 1.369 308 G CA -0.812 44.288 45.100 0.000 0.000 0.821 308 G HN 0.476 nan 8.290 nan 0.000 0.536 309 E N -1.466 118.744 120.200 0.016 0.000 2.343 309 E HA 0.739 5.089 4.350 0.001 0.000 0.270 309 E C -1.091 175.534 176.600 0.041 0.000 0.895 309 E CA -0.858 55.559 56.400 0.029 0.000 0.767 309 E CB 3.105 32.818 29.700 0.022 0.000 1.248 309 E HN 0.403 nan 8.360 nan 0.000 0.440 310 V N 1.152 121.108 119.914 0.070 0.000 3.188 310 V HA 0.402 4.523 4.120 0.001 0.000 0.305 310 V C -1.145 175.026 176.094 0.127 0.000 1.232 310 V CA -0.887 61.466 62.300 0.088 0.000 1.043 310 V CB 2.303 34.184 31.823 0.096 0.000 1.068 310 V HN 0.434 nan 8.190 nan 0.000 0.439 311 V N 3.311 123.292 119.914 0.112 0.000 2.628 311 V HA 0.879 4.999 4.120 0.001 0.000 0.306 311 V C -1.022 175.167 176.094 0.157 0.000 1.045 311 V CA -0.333 62.006 62.300 0.065 0.000 0.905 311 V CB 1.555 33.372 31.823 -0.009 0.000 0.997 311 V HN 0.872 nan 8.190 nan 0.000 0.436 312 F N 3.951 123.888 119.950 -0.022 0.000 2.754 312 F HA 1.003 5.530 4.527 -0.000 0.000 0.320 312 F C -0.584 175.196 175.800 -0.034 0.000 1.156 312 F CA -0.643 57.341 58.000 -0.026 0.000 0.950 312 F CB 1.308 40.291 39.000 -0.028 0.000 1.388 312 F HN 0.699 nan 8.300 nan 0.000 0.485 313 A N 0.871 123.708 122.820 0.028 0.000 2.515 313 A HA 0.810 5.130 4.320 0.001 0.000 0.296 313 A C -1.920 175.684 177.584 0.032 0.000 1.094 313 A CA -0.971 51.002 52.037 -0.107 0.000 0.718 313 A CB 1.690 20.656 19.000 -0.055 0.000 1.307 313 A HN 0.846 nan 8.150 nan 0.000 0.408 314 L N 2.209 123.405 121.223 -0.045 0.000 2.276 314 L HA 0.533 4.873 4.340 0.001 0.000 0.286 314 L C 0.529 177.384 176.870 -0.025 0.000 1.024 314 L CA -0.343 54.494 54.840 -0.004 0.000 0.826 314 L CB 1.277 43.308 42.059 -0.046 0.000 1.211 314 L HN 0.950 nan 8.230 nan 0.000 0.422 315 T N -2.160 112.387 114.554 -0.011 0.000 2.927 315 T HA 0.312 4.662 4.350 0.001 0.000 0.286 315 T C 0.765 175.446 174.700 -0.031 0.000 1.040 315 T CA -0.754 61.333 62.100 -0.021 0.000 1.010 315 T CB 1.768 70.630 68.868 -0.009 0.000 1.177 315 T HN 0.555 nan 8.240 nan 0.000 0.546 316 E N -0.029 120.151 120.200 -0.034 0.000 2.204 316 E HA -0.116 4.235 4.350 0.001 0.000 0.195 316 E C 1.418 177.996 176.600 -0.037 0.000 0.990 316 E CA 1.064 57.439 56.400 -0.043 0.000 0.821 316 E CB 0.022 29.698 29.700 -0.040 0.000 0.750 316 E HN 0.635 nan 8.360 nan 0.000 0.477 317 E N -0.549 119.638 120.200 -0.023 0.000 2.435 317 E HA 0.132 4.482 4.350 0.001 0.000 0.195 317 E C 0.584 177.177 176.600 -0.011 0.000 1.029 317 E CA 0.546 56.937 56.400 -0.015 0.000 0.865 317 E CB 0.825 30.521 29.700 -0.006 0.000 0.833 317 E HN 0.284 nan 8.360 nan 0.000 0.510 318 G N -0.164 108.629 108.800 -0.013 0.000 2.280 318 G HA2 -0.121 3.839 3.960 0.001 0.000 0.277 318 G HA3 -0.121 3.839 3.960 0.001 0.000 0.277 318 G C -1.214 173.695 174.900 0.016 0.000 1.288 318 G CA -0.835 44.261 45.100 -0.006 0.000 1.075 318 G HN -0.031 nan 8.290 nan 0.000 0.480 319 I N 2.100 122.683 120.570 0.022 0.000 2.517 319 I HA 0.389 4.559 4.170 0.001 0.000 0.285 319 I C 0.785 176.933 176.117 0.051 0.000 1.106 319 I CA 0.400 61.732 61.300 0.052 0.000 1.402 319 I CB 0.266 38.244 38.000 -0.037 0.000 1.399 319 I HN 0.458 nan 8.210 nan 0.000 0.535 320 R N 3.945 124.507 120.500 0.104 0.000 2.846 320 R HA 0.421 4.761 4.340 0.001 0.000 0.263 320 R C -0.905 175.466 176.300 0.119 0.000 1.080 320 R CA -0.958 55.188 56.100 0.077 0.000 0.961 320 R CB 1.031 31.359 30.300 0.045 0.000 1.231 320 R HN 0.427 nan 8.270 nan 0.000 0.465 321 D N 0.669 121.118 120.400 0.080 0.000 2.339 321 D HA 0.273 4.914 4.640 0.001 0.000 0.245 321 D C -0.212 176.124 176.300 0.059 0.000 1.115 321 D CA 0.023 54.076 54.000 0.088 0.000 0.917 321 D CB 1.093 41.927 40.800 0.056 0.000 1.192 321 D HN 0.479 nan 8.370 nan 0.000 0.428 322 A N 1.728 124.575 122.820 0.046 0.000 2.451 322 A HA 0.097 4.417 4.320 0.001 0.000 0.266 322 A C 0.399 177.985 177.584 0.003 0.000 1.119 322 A CA -0.184 51.855 52.037 0.003 0.000 0.786 322 A CB 0.083 19.069 19.000 -0.024 0.000 1.061 322 A HN 0.439 nan 8.150 nan 0.000 0.503 323 E N 2.764 122.962 120.200 -0.003 0.000 2.328 323 E HA 0.370 4.721 4.350 0.001 0.000 0.265 323 E C -0.080 176.515 176.600 -0.007 0.000 1.057 323 E CA 0.933 57.332 56.400 -0.003 0.000 0.916 323 E CB -0.263 29.434 29.700 -0.006 0.000 0.993 323 E HN 0.746 nan 8.360 nan 0.000 0.446 324 E N 0.000 120.198 120.200 -0.004 0.000 2.725 324 E HA 0.000 4.350 4.350 0.001 0.000 0.291 324 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 324 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 324 E HN 0.000 nan 8.360 nan 0.000 0.440