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 1k38_1_B DATA FIRST_RESID 20 DATA SEQUENCE TLERSDWRKF FSEFQAKGTI VVADERQADR AMLVFDPVRS KKRYSPASTF DATA SEQUENCE XIPHTLFALD AGAVRDEFQI FRWDGVNRGX XXHNQDQDLR SAMRNSTVWV DATA SEQUENCE YELFAKEIGD DKARRYLKKI DYGNADPSTX XXDYWIEGSL AISAQEQIAF DATA SEQUENCE LRKLYRNELP FRVEHQRLVK DLMIVEAGRN WILRAKTGWE GRMGWWVGWV DATA SEQUENCE EWPTGSVFFA LNIDTPNRMD DLFKREAIVR AILRSIEALP P 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 20 T HA 0.000 nan 4.350 nan 0.000 0.228 20 T C 0.000 174.692 174.700 -0.013 0.000 1.109 20 T CA 0.000 62.102 62.100 0.003 0.000 1.349 20 T CB 0.000 68.876 68.868 0.013 0.000 0.612 21 L N 1.293 122.501 121.223 -0.025 0.000 2.319 21 L HA 0.658 4.997 4.340 -0.001 0.000 0.281 21 L C 0.089 176.906 176.870 -0.089 0.000 1.005 21 L CA -0.449 54.358 54.840 -0.055 0.000 0.828 21 L CB 1.219 43.240 42.059 -0.065 0.000 1.227 21 L HN 0.926 nan 8.230 nan 0.000 0.415 22 E N 4.622 124.773 120.200 -0.082 0.000 2.217 22 E HA 0.172 4.522 4.350 -0.001 0.000 0.279 22 E C -0.598 175.918 176.600 -0.139 0.000 1.068 22 E CA -0.502 55.843 56.400 -0.092 0.000 0.882 22 E CB 0.539 30.197 29.700 -0.070 0.000 1.039 22 E HN 0.425 nan 8.360 nan 0.000 0.418 23 R N 3.446 123.815 120.500 -0.219 0.000 3.570 23 R HA 0.063 4.402 4.340 -0.001 0.000 0.233 23 R C 0.913 177.212 176.300 -0.002 0.000 1.492 23 R CA 0.035 55.916 56.100 -0.365 0.000 1.504 23 R CB 0.170 29.737 30.300 -1.222 0.000 1.314 23 R HN 0.634 nan 8.270 nan 0.000 0.687 24 S N 0.098 115.841 115.700 0.070 0.000 2.442 24 S HA -0.175 4.294 4.470 -0.001 0.000 0.236 24 S C 1.279 176.055 174.600 0.294 0.000 1.007 24 S CA 1.287 59.625 58.200 0.230 0.000 0.965 24 S CB -0.041 63.215 63.200 0.093 0.000 0.773 24 S HN 0.532 nan 8.310 nan 0.000 0.504 25 D N -0.117 120.377 120.400 0.157 0.000 2.310 25 D HA -0.157 4.482 4.640 -0.001 0.000 0.212 25 D C 0.878 177.351 176.300 0.288 0.000 0.965 25 D CA 0.430 54.526 54.000 0.161 0.000 0.879 25 D CB -0.579 40.283 40.800 0.103 0.000 0.921 25 D HN 0.519 nan 8.370 nan 0.000 0.510 26 W N 2.570 123.972 121.300 0.171 0.000 2.961 26 W HA 0.056 4.716 4.660 -0.000 0.000 0.240 26 W C 2.278 178.692 176.519 -0.175 0.000 1.305 26 W CA -0.253 57.192 57.345 0.167 0.000 1.465 26 W CB -0.625 29.020 29.460 0.308 0.000 1.135 26 W HN 0.250 nan 8.180 nan 0.000 0.688 27 R N 1.695 122.166 120.500 -0.049 0.000 2.159 27 R HA -0.196 4.143 4.340 -0.001 0.000 0.237 27 R C 1.824 178.102 176.300 -0.036 0.000 1.131 27 R CA 1.921 57.911 56.100 -0.183 0.000 0.982 27 R CB -0.975 29.423 30.300 0.164 0.000 0.868 27 R HN 0.228 nan 8.270 nan 0.000 0.453 28 K N 0.096 120.438 120.400 -0.096 0.000 2.147 28 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 28 K C 1.357 177.801 176.600 -0.259 0.000 1.049 28 K CA 1.336 57.491 56.287 -0.220 0.000 0.936 28 K CB -0.299 31.980 32.500 -0.367 0.000 0.722 28 K HN 0.152 nan 8.250 nan 0.000 0.446 29 F N 0.565 120.498 119.950 -0.028 0.000 2.259 29 F HA 0.076 4.602 4.527 -0.001 0.000 0.298 29 F C 1.790 177.535 175.800 -0.091 0.000 1.088 29 F CA 0.658 58.595 58.000 -0.105 0.000 1.358 29 F CB -0.402 38.446 39.000 -0.253 0.000 1.040 29 F HN -0.121 nan 8.300 nan 0.000 0.505 30 F N 0.196 120.166 119.950 0.033 0.000 2.163 30 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 30 F C 2.764 178.590 175.800 0.043 0.000 1.094 30 F CA 1.312 59.333 58.000 0.036 0.000 1.290 30 F CB -1.179 37.785 39.000 -0.059 0.000 1.017 30 F HN -0.055 nan 8.300 nan 0.000 0.483 31 S N -0.383 115.414 115.700 0.161 0.000 2.402 31 S HA -0.229 4.240 4.470 -0.001 0.000 0.229 31 S C 1.911 176.489 174.600 -0.038 0.000 1.021 31 S CA 1.205 59.443 58.200 0.063 0.000 0.974 31 S CB -0.749 62.466 63.200 0.025 0.000 0.800 31 S HN 0.545 nan 8.310 nan 0.000 0.484 32 E N 0.302 120.422 120.200 -0.133 0.000 2.160 32 E HA -0.138 4.212 4.350 -0.001 0.000 0.195 32 E C 0.125 176.375 176.600 -0.583 0.000 0.991 32 E CA 1.036 57.202 56.400 -0.390 0.000 0.810 32 E CB -0.096 29.285 29.700 -0.532 0.000 0.742 32 E HN 0.723 nan 8.360 nan 0.000 0.466 33 F N 0.443 120.380 119.950 -0.022 0.000 2.735 33 F HA 0.266 4.793 4.527 -0.001 0.000 0.304 33 F C -0.086 175.701 175.800 -0.021 0.000 1.119 33 F CA -0.276 57.703 58.000 -0.035 0.000 1.280 33 F CB 0.366 39.273 39.000 -0.155 0.000 0.994 33 F HN -0.138 nan 8.300 nan 0.000 0.520 34 Q N 0.426 120.288 119.800 0.103 0.000 2.423 34 Q HA -0.193 4.146 4.340 -0.001 0.000 0.332 34 Q C -0.087 175.981 176.000 0.113 0.000 1.355 34 Q CA 0.533 56.394 55.803 0.095 0.000 0.947 34 Q CB -1.282 27.505 28.738 0.082 0.000 1.189 34 Q HN 0.460 nan 8.270 nan 0.000 0.418 35 A N 0.577 123.493 122.820 0.159 0.000 2.423 35 A HA 0.820 5.139 4.320 -0.001 0.000 0.304 35 A C -0.722 177.024 177.584 0.270 0.000 1.104 35 A CA -0.844 51.298 52.037 0.175 0.000 0.757 35 A CB 1.505 20.586 19.000 0.134 0.000 1.313 35 A HN 0.065 nan 8.150 nan 0.000 0.423 36 K N 0.443 120.975 120.400 0.220 0.000 2.376 36 K HA 0.755 5.074 4.320 -0.001 0.000 0.257 36 K C -0.067 176.637 176.600 0.174 0.000 0.939 36 K CA 0.033 56.428 56.287 0.180 0.000 0.809 36 K CB 1.656 34.217 32.500 0.100 0.000 1.121 36 K HN 1.332 nan 8.250 nan 0.000 0.425 37 G N 0.026 108.889 108.800 0.104 0.000 2.435 37 G HA2 0.329 4.288 3.960 -0.001 0.000 0.296 37 G HA3 0.329 4.288 3.960 -0.001 0.000 0.296 37 G C -1.408 173.487 174.900 -0.009 0.000 1.240 37 G CA -0.265 44.902 45.100 0.111 0.000 0.872 37 G HN 0.446 nan 8.290 nan 0.000 0.480 38 T N -0.941 113.724 114.554 0.186 0.000 2.883 38 T HA 0.740 5.089 4.350 -0.001 0.000 0.296 38 T C -1.666 173.327 174.700 0.489 0.000 1.117 38 T CA -0.400 61.849 62.100 0.247 0.000 1.006 38 T CB 1.519 70.467 68.868 0.133 0.000 1.191 38 T HN 1.097 nan 8.240 nan 0.000 0.508 39 I N 2.474 123.373 120.570 0.548 0.000 2.775 39 I HA 0.670 4.839 4.170 -0.001 0.000 0.295 39 I C -1.790 174.622 176.117 0.490 0.000 1.287 39 I CA -0.755 60.866 61.300 0.536 0.000 1.029 39 I CB 1.963 40.306 38.000 0.571 0.000 1.282 39 I HN 0.471 nan 8.210 nan 0.000 0.426 40 V N 7.175 127.341 119.914 0.420 0.000 2.540 40 V HA 0.559 4.678 4.120 -0.001 0.000 0.302 40 V C -0.669 175.657 176.094 0.386 0.000 1.035 40 V CA -0.605 61.912 62.300 0.362 0.000 0.873 40 V CB 1.891 33.878 31.823 0.274 0.000 0.992 40 V HN 0.435 nan 8.190 nan 0.000 0.428 41 V N 3.574 123.724 119.914 0.394 0.000 2.531 41 V HA 0.784 4.903 4.120 -0.001 0.000 0.301 41 V C 0.105 176.377 176.094 0.296 0.000 1.034 41 V CA -0.517 62.012 62.300 0.382 0.000 0.865 41 V CB 1.893 33.989 31.823 0.456 0.000 0.995 41 V HN 0.981 nan 8.190 nan 0.000 0.424 42 A N 2.937 125.930 122.820 0.289 0.000 2.328 42 A HA 0.587 4.906 4.320 -0.001 0.000 0.318 42 A C -0.503 177.240 177.584 0.265 0.000 1.347 42 A CA -0.398 51.774 52.037 0.226 0.000 0.842 42 A CB 0.437 19.523 19.000 0.144 0.000 1.148 42 A HN 0.732 nan 8.150 nan 0.000 0.499 43 D N 2.573 123.089 120.400 0.192 0.000 2.411 43 D HA 0.158 4.798 4.640 -0.001 0.000 0.225 43 D C 0.630 177.006 176.300 0.127 0.000 1.156 43 D CA 0.038 54.132 54.000 0.157 0.000 0.874 43 D CB 0.679 41.553 40.800 0.125 0.000 1.034 43 D HN 0.623 nan 8.370 nan 0.000 0.502 44 E N 2.308 122.593 120.200 0.141 0.000 2.489 44 E HA 0.028 4.377 4.350 -0.001 0.000 0.193 44 E C 1.270 177.926 176.600 0.093 0.000 1.057 44 E CA -0.026 56.443 56.400 0.115 0.000 0.866 44 E CB 0.478 30.265 29.700 0.146 0.000 0.916 44 E HN 0.379 nan 8.360 nan 0.000 0.500 45 R N 0.672 121.222 120.500 0.083 0.000 2.280 45 R HA 0.009 4.348 4.340 -0.001 0.000 0.207 45 R C 0.706 177.036 176.300 0.051 0.000 1.043 45 R CA 0.668 56.809 56.100 0.069 0.000 1.006 45 R CB 0.130 30.454 30.300 0.039 0.000 0.885 45 R HN 0.176 nan 8.270 nan 0.000 0.467 46 Q N -0.286 119.544 119.800 0.051 0.000 2.342 46 Q HA 0.495 4.834 4.340 -0.001 0.000 0.267 46 Q C -1.168 174.858 176.000 0.042 0.000 1.038 46 Q CA -0.678 55.149 55.803 0.040 0.000 0.832 46 Q CB 2.363 31.122 28.738 0.035 0.000 1.323 46 Q HN 0.096 nan 8.270 nan 0.000 0.448 47 A N 1.786 124.626 122.820 0.034 0.000 2.328 47 A HA 0.309 4.629 4.320 -0.001 0.000 0.284 47 A C -0.151 177.448 177.584 0.025 0.000 1.160 47 A CA 0.041 52.096 52.037 0.031 0.000 0.818 47 A CB 0.162 19.178 19.000 0.027 0.000 1.087 47 A HN 0.910 nan 8.150 nan 0.000 0.504 48 D N 0.546 120.959 120.400 0.023 0.000 3.082 48 D HA -0.143 4.496 4.640 -0.001 0.000 0.234 48 D C -0.047 176.264 176.300 0.018 0.000 1.159 48 D CA 1.352 55.362 54.000 0.017 0.000 0.875 48 D CB -0.765 40.043 40.800 0.014 0.000 0.946 48 D HN 0.690 nan 8.370 nan 0.000 0.411 49 R N 0.217 120.731 120.500 0.023 0.000 2.837 49 R HA 0.853 5.193 4.340 -0.001 0.000 0.271 49 R C -0.319 175.996 176.300 0.024 0.000 0.993 49 R CA -0.645 55.469 56.100 0.024 0.000 0.931 49 R CB 1.628 31.948 30.300 0.034 0.000 1.206 49 R HN 0.172 nan 8.270 nan 0.000 0.474 50 A N 2.099 124.931 122.820 0.021 0.000 2.302 50 A HA 0.509 4.828 4.320 -0.001 0.000 0.285 50 A C 0.232 177.837 177.584 0.036 0.000 1.105 50 A CA -0.546 51.503 52.037 0.020 0.000 0.816 50 A CB 0.528 19.533 19.000 0.008 0.000 1.067 50 A HN 0.610 nan 8.150 nan 0.000 0.489 51 M N 1.280 120.907 119.600 0.043 0.000 2.243 51 M HA 0.234 4.713 4.480 -0.001 0.000 0.341 51 M C -0.665 175.674 176.300 0.066 0.000 1.130 51 M CA 0.447 55.792 55.300 0.076 0.000 1.162 51 M CB 0.266 32.915 32.600 0.083 0.000 1.497 51 M HN 0.472 nan 8.290 nan 0.000 0.456 52 L N 2.787 124.074 121.223 0.105 0.000 2.289 52 L HA 0.601 4.940 4.340 -0.001 0.000 0.285 52 L C -0.720 176.221 176.870 0.117 0.000 1.049 52 L CA -0.797 54.053 54.840 0.018 0.000 0.804 52 L CB 1.121 43.187 42.059 0.013 0.000 1.195 52 L HN 0.408 nan 8.230 nan 0.000 0.428 53 V N 3.070 123.001 119.914 0.028 0.000 2.760 53 V HA 0.372 4.491 4.120 -0.001 0.000 0.309 53 V C -0.980 175.228 176.094 0.190 0.000 1.077 53 V CA -0.595 61.806 62.300 0.168 0.000 0.910 53 V CB 2.293 34.177 31.823 0.102 0.000 1.008 53 V HN 0.450 nan 8.190 nan 0.000 0.424 54 F N 4.248 124.338 119.950 0.232 0.000 2.411 54 F HA 0.656 5.182 4.527 -0.000 0.000 0.352 54 F C 0.332 176.163 175.800 0.051 0.000 1.123 54 F CA -0.339 57.767 58.000 0.175 0.000 1.044 54 F CB 0.910 40.123 39.000 0.354 0.000 1.135 54 F HN 0.774 nan 8.300 nan 0.000 0.461 55 D N 7.171 127.098 120.400 -0.787 0.000 3.187 55 D HA -0.134 4.506 4.640 -0.001 0.000 0.244 55 D C -1.904 174.266 176.300 -0.216 0.000 1.114 55 D CA 0.477 54.128 54.000 -0.582 0.000 0.920 55 D CB 0.107 40.529 40.800 -0.630 0.000 0.970 55 D HN 0.420 nan 8.370 nan 0.000 0.418 56 P HA -0.168 nan 4.420 nan 0.000 0.216 56 P C 1.774 179.051 177.300 -0.039 0.000 1.150 56 P CA 0.568 63.635 63.100 -0.055 0.000 0.837 56 P CB 0.281 31.950 31.700 -0.052 0.000 0.786 57 V N 1.016 120.890 119.914 -0.066 0.000 2.261 57 V HA -0.209 3.911 4.120 -0.001 0.000 0.246 57 V C 3.025 179.108 176.094 -0.019 0.000 1.047 57 V CA 2.202 64.476 62.300 -0.043 0.000 1.015 57 V CB -1.186 30.603 31.823 -0.056 0.000 0.642 57 V HN 0.080 nan 8.190 nan 0.000 0.446 58 R N 0.612 121.098 120.500 -0.023 0.000 2.148 58 R HA -0.148 4.191 4.340 -0.001 0.000 0.227 58 R C 2.469 178.827 176.300 0.096 0.000 1.103 58 R CA 1.548 57.673 56.100 0.042 0.000 0.983 58 R CB -0.322 29.998 30.300 0.034 0.000 0.874 58 R HN 0.674 nan 8.270 nan 0.000 0.451 59 S N -0.013 115.730 115.700 0.072 0.000 2.442 59 S HA -0.102 4.368 4.470 -0.001 0.000 0.236 59 S C 1.370 176.045 174.600 0.126 0.000 1.007 59 S CA 1.011 59.285 58.200 0.125 0.000 0.965 59 S CB 0.015 63.285 63.200 0.115 0.000 0.773 59 S HN 0.384 nan 8.310 nan 0.000 0.504 60 K N 0.573 121.020 120.400 0.077 0.000 2.358 60 K HA 0.242 4.561 4.320 -0.001 0.000 0.197 60 K C 0.321 176.941 176.600 0.033 0.000 1.025 60 K CA -0.153 56.169 56.287 0.059 0.000 1.104 60 K CB 0.345 32.862 32.500 0.029 0.000 0.855 60 K HN 0.344 nan 8.250 nan 0.000 0.531 61 K N 1.980 122.393 120.400 0.022 0.000 2.276 61 K HA 0.140 4.459 4.320 -0.001 0.000 0.283 61 K C -0.581 175.936 176.600 -0.138 0.000 1.044 61 K CA -0.320 55.904 56.287 -0.105 0.000 0.944 61 K CB 0.695 33.085 32.500 -0.183 0.000 1.012 61 K HN -0.066 nan 8.250 nan 0.000 0.472 62 R N 3.105 123.500 120.500 -0.176 0.000 2.357 62 R HA 0.219 4.559 4.340 -0.001 0.000 0.296 62 R C -0.945 175.228 176.300 -0.213 0.000 1.052 62 R CA -0.216 55.848 56.100 -0.060 0.000 0.988 62 R CB 0.581 30.878 30.300 -0.005 0.000 1.025 62 R HN 0.500 nan 8.270 nan 0.000 0.469 63 Y N -0.523 119.915 120.300 0.231 0.000 2.576 63 Y HA 0.184 4.734 4.550 -0.001 0.000 0.346 63 Y C 0.418 176.530 175.900 0.353 0.000 1.018 63 Y CA -0.835 57.404 58.100 0.232 0.000 1.050 63 Y CB 1.996 40.539 38.460 0.138 0.000 1.280 63 Y HN 0.510 nan 8.280 nan 0.000 0.474 64 S N 3.924 119.894 115.700 0.450 0.000 2.552 64 S HA 0.040 4.509 4.470 -0.001 0.000 0.289 64 S C -1.468 173.448 174.600 0.527 0.000 1.304 64 S CA -0.931 57.480 58.200 0.351 0.000 1.063 64 S CB 0.512 63.845 63.200 0.221 0.000 0.848 64 S HN 0.530 nan 8.310 nan 0.000 0.499 65 P HA 0.084 nan 4.420 nan 0.000 0.229 65 P C 0.935 178.330 177.300 0.158 0.000 1.160 65 P CA 1.244 64.421 63.100 0.129 0.000 0.777 65 P CB -0.524 31.281 31.700 0.176 0.000 0.814 66 A N 0.364 123.356 122.820 0.286 0.000 5.695 66 A HA -0.256 4.064 4.320 -0.001 0.000 0.297 66 A C 1.751 179.538 177.584 0.338 0.000 1.947 66 A CA 1.617 53.832 52.037 0.297 0.000 0.717 66 A CB -2.403 16.794 19.000 0.328 0.000 1.252 66 A HN 0.199 nan 8.150 nan 0.000 0.378 67 S N 0.358 116.215 115.700 0.262 0.000 2.547 67 S HA 0.006 4.475 4.470 -0.001 0.000 0.235 67 S C 1.815 176.415 174.600 -0.000 0.000 0.980 67 S CA 1.849 60.132 58.200 0.137 0.000 0.941 67 S CB -0.777 62.494 63.200 0.119 0.000 0.763 67 S HN 1.600 nan 8.310 nan 0.000 0.532 68 T N -0.681 113.870 114.554 -0.005 0.000 3.072 68 T HA 0.054 4.403 4.350 -0.001 0.000 0.266 68 T C 0.591 175.208 174.700 -0.139 0.000 1.127 68 T CA 0.096 62.127 62.100 -0.114 0.000 1.107 68 T CB -0.472 68.213 68.868 -0.305 0.000 0.910 68 T HN 0.222 nan 8.240 nan 0.000 0.513 72 P HA -0.147 nan 4.420 nan 0.000 0.219 72 P C 1.318 177.688 177.300 -1.550 0.000 1.150 72 P CA 1.717 64.227 63.100 -0.983 0.000 0.814 72 P CB -0.122 30.763 31.700 -1.357 0.000 0.787 73 H N -0.196 117.804 119.070 -1.783 0.000 2.387 73 H HA -0.066 4.489 4.556 -0.001 0.000 0.299 73 H C 1.511 176.429 175.328 -0.683 0.000 1.090 73 H CA 1.435 56.652 56.048 -1.385 0.000 1.332 73 H CB 0.174 29.277 29.762 -1.098 0.000 1.386 73 H HN 0.025 nan 8.280 nan 0.000 0.516 74 T N 0.774 115.087 114.554 -0.401 0.000 2.821 74 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 74 T C 2.129 176.534 174.700 -0.493 0.000 1.046 74 T CA 0.920 62.822 62.100 -0.330 0.000 1.139 74 T CB -0.108 68.641 68.868 -0.198 0.000 0.871 74 T HN 0.257 nan 8.240 nan 0.000 0.454 75 L N -0.156 120.710 121.223 -0.595 0.000 2.056 75 L HA -0.027 4.313 4.340 -0.001 0.000 0.207 75 L C 2.381 178.833 176.870 -0.697 0.000 1.078 75 L CA 1.074 55.460 54.840 -0.756 0.000 0.749 75 L CB -0.594 40.780 42.059 -1.142 0.000 0.901 75 L HN 0.189 nan 8.230 nan 0.000 0.433 76 F N 0.537 119.984 119.950 -0.838 0.000 2.095 76 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 76 F C 2.694 178.216 175.800 -0.464 0.000 1.104 76 F CA 0.934 58.458 58.000 -0.794 0.000 1.232 76 F CB -1.475 37.262 39.000 -0.438 0.000 0.987 76 F HN 0.038 nan 8.300 nan 0.000 0.475 77 A N 0.167 122.811 122.820 -0.293 0.000 1.902 77 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 77 A C 2.382 179.667 177.584 -0.498 0.000 1.181 77 A CA 1.379 53.092 52.037 -0.540 0.000 0.623 77 A CB -1.106 17.120 19.000 -1.290 0.000 0.818 77 A HN 0.368 nan 8.150 nan 0.000 0.443 78 L N -0.885 120.009 121.223 -0.548 0.000 2.056 78 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 78 L C 2.367 179.016 176.870 -0.369 0.000 1.078 78 L CA 1.788 56.255 54.840 -0.621 0.000 0.749 78 L CB -0.500 40.901 42.059 -1.096 0.000 0.901 78 L HN 0.462 nan 8.230 nan 0.000 0.433 79 D N -0.075 120.222 120.400 -0.172 0.000 2.144 79 D HA -0.172 4.467 4.640 -0.001 0.000 0.199 79 D C 1.998 178.414 176.300 0.193 0.000 0.984 79 D CA 1.192 55.302 54.000 0.183 0.000 0.834 79 D CB 0.151 41.184 40.800 0.388 0.000 0.955 79 D HN 0.268 nan 8.370 nan 0.000 0.465 80 A N -0.946 121.961 122.820 0.146 0.000 2.208 80 A HA 0.424 4.744 4.320 -0.001 0.000 0.209 80 A C 1.815 179.444 177.584 0.074 0.000 1.161 80 A CA 0.921 53.058 52.037 0.167 0.000 0.782 80 A CB -0.462 18.674 19.000 0.227 0.000 0.816 80 A HN 0.436 nan 8.150 nan 0.000 0.477 81 G N -1.849 106.957 108.800 0.010 0.000 2.143 81 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.248 81 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.248 81 G C 1.025 175.915 174.900 -0.016 0.000 0.991 81 G CA 0.783 45.885 45.100 0.002 0.000 0.689 81 G HN 1.386 nan 8.290 nan 0.000 0.522 82 A N -1.342 121.425 122.820 -0.088 0.000 2.066 82 A HA 0.559 4.878 4.320 -0.001 0.000 0.218 82 A C 1.270 178.814 177.584 -0.066 0.000 1.157 82 A CA 1.853 53.850 52.037 -0.067 0.000 0.670 82 A CB 0.346 19.252 19.000 -0.157 0.000 0.804 82 A HN 1.768 nan 8.150 nan 0.000 0.453 83 V N -0.842 118.946 119.914 -0.210 0.000 2.733 83 V HA 0.418 4.538 4.120 -0.001 0.000 0.306 83 V C 0.458 176.506 176.094 -0.077 0.000 1.084 83 V CA -0.837 61.435 62.300 -0.047 0.000 0.905 83 V CB 1.693 33.379 31.823 -0.228 0.000 1.010 83 V HN 0.517 nan 8.190 nan 0.000 0.424 84 R N 2.841 123.344 120.500 0.005 0.000 2.057 84 R HA 0.238 4.577 4.340 -0.001 0.000 0.224 84 R C -0.128 176.181 176.300 0.015 0.000 1.136 84 R CA 1.580 57.687 56.100 0.012 0.000 0.968 84 R CB 0.111 30.431 30.300 0.034 0.000 0.863 84 R HN 0.943 nan 8.270 nan 0.000 0.433 85 D N -1.853 118.558 120.400 0.018 0.000 2.970 85 D HA -0.091 4.548 4.640 -0.001 0.000 0.344 85 D C 0.027 176.291 176.300 -0.061 0.000 1.365 85 D CA -0.668 53.332 54.000 -0.000 0.000 0.910 85 D CB -0.079 40.769 40.800 0.080 0.000 1.445 85 D HN -0.045 nan 8.370 nan 0.000 0.532 86 E N -0.263 119.810 120.200 -0.212 0.000 2.511 86 E HA -0.036 4.314 4.350 -0.001 0.000 0.196 86 E C 0.351 176.678 176.600 -0.456 0.000 1.066 86 E CA 0.584 56.769 56.400 -0.359 0.000 0.871 86 E CB -0.394 28.998 29.700 -0.514 0.000 0.863 86 E HN 0.423 nan 8.360 nan 0.000 0.520 87 F N 1.158 121.107 119.950 -0.002 0.000 2.731 87 F HA 0.216 4.742 4.527 -0.001 0.000 0.298 87 F C 1.409 177.181 175.800 -0.047 0.000 1.106 87 F CA -0.408 57.582 58.000 -0.017 0.000 1.329 87 F CB 0.047 39.035 39.000 -0.019 0.000 1.100 87 F HN -0.045 nan 8.300 nan 0.000 0.592 88 Q N 1.808 121.643 119.800 0.058 0.000 2.337 88 Q HA 0.137 4.476 4.340 -0.001 0.000 0.270 88 Q C -0.647 175.210 176.000 -0.239 0.000 1.002 88 Q CA 0.109 55.839 55.803 -0.122 0.000 0.888 88 Q CB 0.552 29.169 28.738 -0.200 0.000 1.222 88 Q HN 0.018 nan 8.270 nan 0.000 0.400 89 I N 4.711 125.098 120.570 -0.305 0.000 2.377 89 I HA 0.282 4.452 4.170 -0.001 0.000 0.293 89 I C -0.666 175.198 176.117 -0.420 0.000 0.987 89 I CA -0.423 60.748 61.300 -0.214 0.000 1.185 89 I CB 0.885 38.861 38.000 -0.040 0.000 1.341 89 I HN 0.592 nan 8.210 nan 0.000 0.455 90 F N 5.157 125.174 119.950 0.112 0.000 2.388 90 F HA 0.431 4.958 4.527 -0.001 0.000 0.358 90 F C 0.769 176.773 175.800 0.340 0.000 1.122 90 F CA -0.920 57.191 58.000 0.184 0.000 1.056 90 F CB 0.897 39.944 39.000 0.079 0.000 1.155 90 F HN 0.199 nan 8.300 nan 0.000 0.461 91 R N 1.895 122.631 120.500 0.393 0.000 2.401 91 R HA -0.014 4.326 4.340 -0.001 0.000 0.299 91 R C -0.582 175.915 176.300 0.329 0.000 1.064 91 R CA -0.517 55.779 56.100 0.326 0.000 1.000 91 R CB 0.250 30.646 30.300 0.160 0.000 0.973 91 R HN 0.709 nan 8.270 nan 0.000 0.438 92 W N 5.067 126.431 121.300 0.106 0.000 2.251 92 W HA 0.005 4.664 4.660 -0.001 0.000 0.327 92 W C 0.490 176.856 176.519 -0.256 0.000 1.361 92 W CA -0.733 56.497 57.345 -0.191 0.000 1.234 92 W CB 0.455 29.933 29.460 0.029 0.000 1.212 92 W HN 0.688 nan 8.180 nan 0.000 0.557 93 D N 2.780 122.748 120.400 -0.719 0.000 2.363 93 D HA 0.054 4.694 4.640 -0.001 0.000 0.226 93 D C 1.720 177.456 176.300 -0.939 0.000 1.020 93 D CA 0.808 54.411 54.000 -0.662 0.000 0.892 93 D CB -0.384 40.118 40.800 -0.496 0.000 0.900 93 D HN 0.782 nan 8.370 nan 0.000 0.531 94 G N -0.730 106.895 108.800 -1.959 0.000 2.176 94 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.253 94 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.253 94 G C 0.215 174.465 174.900 -1.084 0.000 0.979 94 G CA 0.176 44.079 45.100 -1.996 0.000 0.641 94 G HN 0.409 nan 8.290 nan 0.000 0.530 95 V N 1.550 121.082 119.914 -0.637 0.000 2.555 95 V HA 0.333 4.452 4.120 -0.001 0.000 0.286 95 V C 0.767 177.032 176.094 0.285 0.000 1.044 95 V CA -0.276 61.955 62.300 -0.114 0.000 1.026 95 V CB 1.471 33.238 31.823 -0.094 0.000 0.981 95 V HN 0.418 nan 8.190 nan 0.000 0.480 96 N N 4.816 123.663 118.700 0.244 0.000 2.415 96 N HA 0.150 4.889 4.740 -0.001 0.000 0.250 96 N C 0.859 176.491 175.510 0.203 0.000 1.127 96 N CA 0.054 53.282 53.050 0.297 0.000 0.945 96 N CB 0.283 38.889 38.487 0.199 0.000 1.196 96 N HN 0.509 nan 8.380 nan 0.000 0.499 97 R N 2.237 122.878 120.500 0.235 0.000 2.317 97 R HA 0.226 4.565 4.340 -0.001 0.000 0.208 97 R C 0.901 177.280 176.300 0.132 0.000 0.914 97 R CA 0.269 56.486 56.100 0.194 0.000 1.060 97 R CB -0.107 30.366 30.300 0.288 0.000 1.015 97 R HN 0.742 nan 8.270 nan 0.000 0.498 103 N N 3.298 121.773 118.700 -0.375 0.000 3.303 103 N HA 0.154 4.894 4.740 -0.001 0.000 0.304 103 N C -0.051 174.454 175.510 -1.675 0.000 1.302 103 N CA 0.168 52.381 53.050 -1.394 0.000 1.213 103 N CB 0.414 38.431 38.487 -0.784 0.000 1.481 103 N HN 0.642 nan 8.380 nan 0.000 0.546 104 Q N -1.854 117.266 119.800 -1.134 0.000 2.848 104 Q HA 0.267 4.606 4.340 -0.001 0.000 0.288 104 Q C -1.917 174.185 176.000 0.170 0.000 0.907 104 Q CA -0.932 54.681 55.803 -0.316 0.000 0.792 104 Q CB 0.613 29.244 28.738 -0.177 0.000 1.534 104 Q HN -0.134 nan 8.270 nan 0.000 0.419 105 D N 1.483 122.051 120.400 0.279 0.000 2.400 105 D HA 0.154 4.794 4.640 -0.001 0.000 0.238 105 D C -0.337 176.113 176.300 0.249 0.000 1.157 105 D CA 0.516 54.724 54.000 0.348 0.000 0.889 105 D CB 0.683 41.632 40.800 0.247 0.000 1.199 105 D HN 0.342 nan 8.370 nan 0.000 0.436 106 Q N 0.901 120.857 119.800 0.261 0.000 2.421 106 Q HA 0.396 4.735 4.340 -0.001 0.000 0.280 106 Q C -0.947 175.158 176.000 0.174 0.000 1.085 106 Q CA -0.851 55.025 55.803 0.121 0.000 0.807 106 Q CB 2.422 31.108 28.738 -0.086 0.000 1.405 106 Q HN 0.457 nan 8.270 nan 0.000 0.419 107 D N -0.530 119.934 120.400 0.106 0.000 2.553 107 D HA 0.321 4.960 4.640 -0.001 0.000 0.249 107 D C 0.949 177.296 176.300 0.079 0.000 1.062 107 D CA -0.844 53.237 54.000 0.136 0.000 1.085 107 D CB 0.771 41.602 40.800 0.052 0.000 1.350 107 D HN 0.387 nan 8.370 nan 0.000 0.575 108 L N -0.739 120.530 121.223 0.076 0.000 2.042 108 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 108 L C 2.650 179.509 176.870 -0.018 0.000 1.076 108 L CA 1.309 56.159 54.840 0.016 0.000 0.749 108 L CB -0.298 41.753 42.059 -0.013 0.000 0.893 108 L HN 0.447 nan 8.230 nan 0.000 0.432 109 R N -0.123 120.351 120.500 -0.043 0.000 2.075 109 R HA -0.160 4.179 4.340 -0.001 0.000 0.232 109 R C 2.639 178.918 176.300 -0.035 0.000 1.126 109 R CA 1.665 57.735 56.100 -0.050 0.000 0.963 109 R CB -0.085 30.175 30.300 -0.067 0.000 0.858 109 R HN 0.472 nan 8.270 nan 0.000 0.435 110 S N -0.117 115.567 115.700 -0.027 0.000 2.383 110 S HA -0.058 4.412 4.470 -0.001 0.000 0.227 110 S C 2.150 176.725 174.600 -0.042 0.000 1.026 110 S CA 0.853 59.039 58.200 -0.024 0.000 0.981 110 S CB -0.180 63.013 63.200 -0.012 0.000 0.818 110 S HN 0.404 nan 8.310 nan 0.000 0.472 111 A N 1.758 124.535 122.820 -0.072 0.000 1.933 111 A HA 0.092 4.411 4.320 -0.001 0.000 0.218 111 A C 2.330 179.890 177.584 -0.040 0.000 1.175 111 A CA 1.633 53.606 52.037 -0.108 0.000 0.628 111 A CB -0.706 18.214 19.000 -0.132 0.000 0.814 111 A HN 0.626 nan 8.150 nan 0.000 0.444 112 M N -1.049 118.540 119.600 -0.019 0.000 2.160 112 M HA -0.081 4.399 4.480 -0.001 0.000 0.264 112 M C 2.280 178.556 176.300 -0.041 0.000 1.073 112 M CA 1.340 56.604 55.300 -0.061 0.000 1.142 112 M CB -0.094 32.470 32.600 -0.061 0.000 1.358 112 M HN 0.351 nan 8.290 nan 0.000 0.422 113 R N 0.196 120.683 120.500 -0.023 0.000 2.127 113 R HA -0.089 4.251 4.340 -0.001 0.000 0.238 113 R C 1.063 177.375 176.300 0.020 0.000 1.134 113 R CA 1.408 57.506 56.100 -0.003 0.000 0.975 113 R CB -0.380 29.915 30.300 -0.009 0.000 0.865 113 R HN 0.522 nan 8.270 nan 0.000 0.447 114 N N -0.292 118.430 118.700 0.037 0.000 2.236 114 N HA 0.049 4.789 4.740 -0.001 0.000 0.196 114 N C -0.490 175.150 175.510 0.217 0.000 1.114 114 N CA 0.175 53.294 53.050 0.114 0.000 0.859 114 N CB 1.091 39.670 38.487 0.154 0.000 0.982 114 N HN -0.091 nan 8.380 nan 0.000 0.493 115 S N 0.523 116.268 115.700 0.076 0.000 3.631 115 S HA -0.126 4.343 4.470 -0.001 0.000 0.366 115 S C -0.086 174.495 174.600 -0.031 0.000 0.993 115 S CA 0.507 58.732 58.200 0.042 0.000 1.167 115 S CB -1.768 61.515 63.200 0.139 0.000 0.909 115 S HN 0.303 nan 8.310 nan 0.000 0.478 116 T N 1.730 116.108 114.554 -0.294 0.000 3.182 116 T HA 0.200 4.550 4.350 -0.001 0.000 0.274 116 T C 1.763 176.139 174.700 -0.540 0.000 0.997 116 T CA -0.100 61.460 62.100 -0.899 0.000 1.082 116 T CB 0.479 68.854 68.868 -0.822 0.000 1.005 116 T HN 0.293 nan 8.240 nan 0.000 0.688 117 V N 3.184 122.926 119.914 -0.286 0.000 2.392 117 V HA -0.192 3.927 4.120 -0.001 0.000 0.249 117 V C 2.455 178.598 176.094 0.082 0.000 1.059 117 V CA 1.585 63.915 62.300 0.051 0.000 1.051 117 V CB -0.745 31.184 31.823 0.177 0.000 0.658 117 V HN 0.996 nan 8.190 nan 0.000 0.455 118 W N -0.021 121.256 121.300 -0.038 0.000 2.364 118 W HA -0.112 4.548 4.660 -0.001 0.000 0.281 118 W C 1.791 178.214 176.519 -0.160 0.000 1.219 118 W CA 1.182 58.507 57.345 -0.033 0.000 1.220 118 W CB -1.273 28.191 29.460 0.008 0.000 1.127 118 W HN 0.197 nan 8.180 nan 0.000 0.556 119 V N 1.226 120.672 119.914 -0.780 0.000 2.358 119 V HA -0.320 3.800 4.120 -0.001 0.000 0.246 119 V C 2.134 177.437 176.094 -1.318 0.000 1.047 119 V CA 1.912 63.500 62.300 -1.187 0.000 1.035 119 V CB -1.167 29.786 31.823 -1.450 0.000 0.658 119 V HN 0.049 nan 8.190 nan 0.000 0.452 120 Y N 0.438 120.253 120.300 -0.807 0.000 2.457 120 Y HA -0.052 4.497 4.550 -0.001 0.000 0.292 120 Y C 2.461 178.271 175.900 -0.151 0.000 1.125 120 Y CA 0.852 58.548 58.100 -0.672 0.000 1.254 120 Y CB -0.239 37.922 38.460 -0.498 0.000 1.012 120 Y HN 0.352 nan 8.280 nan 0.000 0.555 121 E N -0.364 119.945 120.200 0.182 0.000 2.106 121 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 121 E C 1.933 178.636 176.600 0.172 0.000 0.984 121 E CA 0.921 57.519 56.400 0.329 0.000 0.806 121 E CB -0.233 29.626 29.700 0.264 0.000 0.750 121 E HN 0.297 nan 8.360 nan 0.000 0.458 122 L N 0.453 121.658 121.223 -0.029 0.000 2.017 122 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 122 L C 1.900 178.802 176.870 0.053 0.000 1.073 122 L CA 1.649 56.473 54.840 -0.027 0.000 0.745 122 L CB -0.426 41.537 42.059 -0.160 0.000 0.894 122 L HN 0.007 nan 8.230 nan 0.000 0.432 123 F N 0.119 119.970 119.950 -0.165 0.000 2.134 123 F HA -0.100 4.426 4.527 -0.001 0.000 0.299 123 F C 2.624 178.476 175.800 0.086 0.000 1.097 123 F CA 0.798 58.695 58.000 -0.173 0.000 1.264 123 F CB -1.817 36.870 39.000 -0.522 0.000 1.001 123 F HN 0.198 nan 8.300 nan 0.000 0.479 124 A N -0.140 122.936 122.820 0.426 0.000 1.940 124 A HA -0.255 4.065 4.320 -0.001 0.000 0.219 124 A C 2.351 180.178 177.584 0.406 0.000 1.176 124 A CA 1.984 54.367 52.037 0.575 0.000 0.631 124 A CB -0.826 18.616 19.000 0.736 0.000 0.814 124 A HN 0.370 nan 8.150 nan 0.000 0.446 125 K N -0.352 120.233 120.400 0.307 0.000 2.057 125 K HA -0.198 4.122 4.320 -0.001 0.000 0.206 125 K C 2.089 178.812 176.600 0.205 0.000 1.050 125 K CA 1.701 58.126 56.287 0.230 0.000 0.935 125 K CB -0.161 32.449 32.500 0.183 0.000 0.715 125 K HN 0.638 nan 8.250 nan 0.000 0.439 126 E N 0.459 120.788 120.200 0.214 0.000 2.107 126 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 126 E C 1.967 178.678 176.600 0.185 0.000 0.982 126 E CA 0.895 57.405 56.400 0.184 0.000 0.809 126 E CB 0.001 29.814 29.700 0.187 0.000 0.756 126 E HN 0.344 nan 8.360 nan 0.000 0.459 127 I N 0.551 121.265 120.570 0.240 0.000 2.202 127 I HA -0.043 4.127 4.170 -0.001 0.000 0.242 127 I C 1.276 177.513 176.117 0.201 0.000 1.091 127 I CA 0.935 62.388 61.300 0.254 0.000 1.368 127 I CB -0.479 37.751 38.000 0.384 0.000 1.058 127 I HN 0.335 nan 8.210 nan 0.000 0.410 128 G N 0.910 109.842 108.800 0.220 0.000 2.690 128 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.686 128 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.686 128 G C 0.087 175.075 174.900 0.146 0.000 1.277 128 G CA -0.029 45.167 45.100 0.160 0.000 0.799 128 G HN 0.241 nan 8.290 nan 0.000 0.613 129 D N -0.099 120.362 120.400 0.101 0.000 2.084 129 D HA -0.097 4.542 4.640 -0.001 0.000 0.194 129 D C 1.930 178.226 176.300 -0.008 0.000 0.990 129 D CA 1.935 55.960 54.000 0.042 0.000 0.826 129 D CB -0.054 40.762 40.800 0.026 0.000 0.971 129 D HN 0.411 nan 8.370 nan 0.000 0.453 130 D N 0.098 120.493 120.400 -0.009 0.000 2.104 130 D HA -0.183 4.456 4.640 -0.001 0.000 0.194 130 D C 1.943 178.194 176.300 -0.082 0.000 0.994 130 D CA 0.963 54.938 54.000 -0.042 0.000 0.830 130 D CB -0.262 40.517 40.800 -0.036 0.000 0.959 130 D HN 0.356 nan 8.370 nan 0.000 0.452 131 K N 0.708 121.062 120.400 -0.077 0.000 2.097 131 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 131 K C 2.049 178.538 176.600 -0.186 0.000 1.050 131 K CA 1.139 57.313 56.287 -0.189 0.000 0.938 131 K CB -0.004 32.423 32.500 -0.121 0.000 0.718 131 K HN 0.013 nan 8.250 nan 0.000 0.442 132 A N 1.484 124.316 122.820 0.020 0.000 1.902 132 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 132 A C 2.154 179.732 177.584 -0.010 0.000 1.181 132 A CA 1.604 53.712 52.037 0.120 0.000 0.623 132 A CB -0.577 18.519 19.000 0.160 0.000 0.818 132 A HN 0.388 nan 8.150 nan 0.000 0.443 133 R N -0.626 119.828 120.500 -0.078 0.000 2.096 133 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 133 R C 2.455 178.716 176.300 -0.065 0.000 1.127 133 R CA 1.520 57.578 56.100 -0.071 0.000 0.968 133 R CB -0.270 29.984 30.300 -0.077 0.000 0.861 133 R HN 0.563 nan 8.270 nan 0.000 0.440 134 R N -0.688 119.730 120.500 -0.136 0.000 2.073 134 R HA -0.189 4.151 4.340 -0.001 0.000 0.234 134 R C 1.875 178.083 176.300 -0.154 0.000 1.134 134 R CA 1.800 57.795 56.100 -0.176 0.000 0.952 134 R CB -0.347 29.778 30.300 -0.291 0.000 0.850 134 R HN 0.249 nan 8.270 nan 0.000 0.433 135 Y N 0.903 121.050 120.300 -0.254 0.000 2.145 135 Y HA -0.183 4.366 4.550 -0.001 0.000 0.286 135 Y C 2.206 178.012 175.900 -0.157 0.000 1.145 135 Y CA 1.241 59.085 58.100 -0.426 0.000 1.148 135 Y CB -0.530 37.114 38.460 -1.361 0.000 0.981 135 Y HN 0.050 nan 8.280 nan 0.000 0.507 136 L N -0.309 120.998 121.223 0.141 0.000 2.046 136 L HA -0.264 4.075 4.340 -0.001 0.000 0.208 136 L C 2.254 179.263 176.870 0.232 0.000 1.077 136 L CA 1.628 56.652 54.840 0.307 0.000 0.747 136 L CB -0.469 41.753 42.059 0.271 0.000 0.896 136 L HN 0.156 nan 8.230 nan 0.000 0.432 137 K N -0.125 120.351 120.400 0.126 0.000 2.103 137 K HA -0.187 4.132 4.320 -0.001 0.000 0.204 137 K C 2.127 178.786 176.600 0.099 0.000 1.052 137 K CA 0.968 57.312 56.287 0.096 0.000 0.945 137 K CB -0.069 32.455 32.500 0.039 0.000 0.722 137 K HN 0.151 nan 8.250 nan 0.000 0.443 138 K N 1.726 122.179 120.400 0.089 0.000 2.057 138 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 138 K C 1.852 178.532 176.600 0.133 0.000 1.049 138 K CA 1.544 57.876 56.287 0.074 0.000 0.931 138 K CB -0.049 32.472 32.500 0.035 0.000 0.714 138 K HN 0.279 nan 8.250 nan 0.000 0.440 139 I N -2.246 118.467 120.570 0.238 0.000 3.793 139 I HA 0.135 4.304 4.170 -0.001 0.000 0.315 139 I C -0.360 175.939 176.117 0.304 0.000 1.275 139 I CA -0.008 61.484 61.300 0.320 0.000 1.214 139 I CB -0.103 38.209 38.000 0.520 0.000 1.018 139 I HN 0.050 nan 8.210 nan 0.000 0.439 140 D N 1.960 122.504 120.400 0.240 0.000 2.740 140 D HA -0.322 4.318 4.640 -0.001 0.000 0.231 140 D C -0.403 176.041 176.300 0.239 0.000 1.194 140 D CA 0.662 54.781 54.000 0.199 0.000 0.673 140 D CB -1.349 39.532 40.800 0.136 0.000 0.995 140 D HN 0.676 nan 8.370 nan 0.000 0.411 141 Y N 0.907 121.299 120.300 0.154 0.000 2.539 141 Y HA 0.432 4.982 4.550 -0.001 0.000 0.352 141 Y C 1.482 177.438 175.900 0.093 0.000 1.004 141 Y CA 1.016 59.182 58.100 0.110 0.000 1.278 141 Y CB 0.136 38.668 38.460 0.121 0.000 1.136 141 Y HN 0.427 nan 8.280 nan 0.000 0.528 142 G N 5.113 113.842 108.800 -0.118 0.000 2.596 142 G HA2 -0.471 3.488 3.960 -0.001 0.000 0.295 142 G HA3 -0.471 3.488 3.960 -0.001 0.000 0.295 142 G C 0.675 175.609 174.900 0.056 0.000 1.240 142 G CA 0.614 45.679 45.100 -0.059 0.000 0.985 142 G HN 0.986 nan 8.290 nan 0.000 0.555 143 N N 1.570 120.315 118.700 0.076 0.000 2.461 143 N HA 0.399 5.138 4.740 -0.001 0.000 0.188 143 N C 1.469 177.036 175.510 0.094 0.000 1.134 143 N CA 1.755 54.847 53.050 0.071 0.000 0.878 143 N CB -0.422 38.097 38.487 0.053 0.000 0.972 143 N HN 2.234 nan 8.380 nan 0.000 0.456 144 A N -0.256 122.656 122.820 0.153 0.000 2.665 144 A HA -0.223 4.096 4.320 -0.001 0.000 0.301 144 A C -0.282 177.354 177.584 0.086 0.000 1.509 144 A CA 1.127 53.263 52.037 0.165 0.000 0.789 144 A CB -2.091 16.999 19.000 0.149 0.000 1.024 144 A HN 0.541 nan 8.150 nan 0.000 0.460 145 D N -0.381 120.060 120.400 0.068 0.000 2.461 145 D HA 0.411 5.051 4.640 -0.001 0.000 0.240 145 D C -1.803 174.478 176.300 -0.031 0.000 1.094 145 D CA -1.511 52.497 54.000 0.012 0.000 0.868 145 D CB 1.315 42.129 40.800 0.022 0.000 1.062 145 D HN 0.218 nan 8.370 nan 0.000 0.530 146 P HA 0.070 nan 4.420 nan 0.000 0.257 146 P C -0.058 177.135 177.300 -0.179 0.000 1.325 146 P CA -0.253 62.613 63.100 -0.390 0.000 0.850 146 P CB 0.174 31.372 31.700 -0.836 0.000 1.324 147 S N 0.150 115.809 115.700 -0.067 0.000 2.552 147 S HA 0.273 4.742 4.470 -0.001 0.000 0.289 147 S C 0.584 175.194 174.600 0.017 0.000 1.304 147 S CA 0.680 58.867 58.200 -0.021 0.000 1.063 147 S CB -0.003 63.191 63.200 -0.010 0.000 0.848 147 S HN 0.237 nan 8.310 nan 0.000 0.499 153 Y N 0.484 120.553 120.300 -0.386 0.000 2.403 153 Y HA -0.117 4.432 4.550 -0.001 0.000 0.291 153 Y C 1.782 177.572 175.900 -0.184 0.000 1.143 153 Y CA 0.657 58.654 58.100 -0.171 0.000 1.257 153 Y CB -0.432 38.025 38.460 -0.006 0.000 0.984 153 Y HN 0.537 nan 8.280 nan 0.000 0.550 154 W N -0.049 120.899 121.300 -0.586 0.000 3.256 154 W HA 0.350 5.009 4.660 -0.001 0.000 0.269 154 W C 0.881 177.273 176.519 -0.212 0.000 1.310 154 W CA -0.009 57.012 57.345 -0.540 0.000 1.673 154 W CB -0.434 28.455 29.460 -0.952 0.000 1.115 154 W HN 0.057 nan 8.180 nan 0.000 0.686 155 I N 0.042 120.295 120.570 -0.528 0.000 4.033 155 I HA 0.104 4.274 4.170 -0.001 0.000 0.296 155 I C 1.527 177.521 176.117 -0.206 0.000 1.210 155 I CA 0.276 61.385 61.300 -0.318 0.000 1.341 155 I CB 0.252 37.992 38.000 -0.434 0.000 1.369 155 I HN -0.130 nan 8.210 nan 0.000 0.453 156 E N 1.130 121.185 120.200 -0.241 0.000 2.583 156 E HA 0.232 4.582 4.350 -0.001 0.000 0.213 156 E C 0.742 177.294 176.600 -0.080 0.000 0.989 156 E CA -0.211 56.106 56.400 -0.139 0.000 0.991 156 E CB 1.179 30.791 29.700 -0.148 0.000 1.040 156 E HN 0.381 nan 8.360 nan 0.000 0.481 157 G N 0.989 109.755 108.800 -0.058 0.000 2.606 157 G HA2 0.101 4.061 3.960 -0.001 0.000 0.262 157 G HA3 0.101 4.061 3.960 -0.001 0.000 0.262 157 G C 0.841 175.759 174.900 0.030 0.000 1.394 157 G CA -0.042 45.065 45.100 0.013 0.000 1.044 157 G HN 0.129 nan 8.290 nan 0.000 0.553 158 S N -1.301 114.425 115.700 0.044 0.000 2.548 158 S HA 0.132 4.602 4.470 -0.001 0.000 0.215 158 S C 0.946 175.584 174.600 0.063 0.000 0.976 158 S CA -0.280 57.944 58.200 0.041 0.000 0.908 158 S CB -0.180 63.035 63.200 0.026 0.000 0.781 158 S HN 0.374 nan 8.310 nan 0.000 0.519 159 L N 2.824 124.102 121.223 0.090 0.000 2.499 159 L HA 0.512 4.851 4.340 -0.001 0.000 0.273 159 L C -0.070 176.879 176.870 0.130 0.000 1.195 159 L CA 0.188 55.098 54.840 0.117 0.000 0.882 159 L CB 0.034 42.177 42.059 0.140 0.000 1.133 159 L HN 0.375 nan 8.230 nan 0.000 0.483 160 A N 6.409 129.311 122.820 0.138 0.000 2.549 160 A HA 0.783 5.102 4.320 -0.001 0.000 0.297 160 A C -1.367 176.290 177.584 0.121 0.000 1.061 160 A CA -0.501 51.629 52.037 0.155 0.000 0.690 160 A CB 1.126 20.188 19.000 0.105 0.000 1.287 160 A HN 0.815 nan 8.150 nan 0.000 0.402 161 I N 1.009 121.676 120.570 0.162 0.000 2.827 161 I HA 0.586 4.755 4.170 -0.001 0.000 0.298 161 I C 0.079 176.360 176.117 0.273 0.000 1.235 161 I CA -0.355 60.974 61.300 0.048 0.000 1.021 161 I CB 2.376 40.199 38.000 -0.295 0.000 1.259 161 I HN 0.931 nan 8.210 nan 0.000 0.427 162 S N 4.881 120.702 115.700 0.202 0.000 2.693 162 S HA 0.611 5.080 4.470 -0.001 0.000 0.276 162 S C 1.006 175.858 174.600 0.420 0.000 1.192 162 S CA 0.057 58.453 58.200 0.327 0.000 0.994 162 S CB 1.731 65.033 63.200 0.169 0.000 1.012 162 S HN 0.843 nan 8.310 nan 0.000 0.550 163 A N 0.634 123.737 122.820 0.471 0.000 1.902 163 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 163 A C 2.291 180.043 177.584 0.281 0.000 1.181 163 A CA 1.521 53.846 52.037 0.480 0.000 0.623 163 A CB -1.160 18.077 19.000 0.396 0.000 0.818 163 A HN 0.903 nan 8.150 nan 0.000 0.443 164 Q N -0.635 119.285 119.800 0.201 0.000 2.124 164 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 164 Q C 1.904 177.961 176.000 0.095 0.000 0.977 164 Q CA 1.578 57.460 55.803 0.132 0.000 0.850 164 Q CB -0.168 28.629 28.738 0.098 0.000 0.901 164 Q HN 0.777 nan 8.270 nan 0.000 0.429 165 E N 0.224 120.474 120.200 0.083 0.000 2.150 165 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 165 E C 2.107 178.719 176.600 0.021 0.000 0.985 165 E CA 0.537 56.953 56.400 0.027 0.000 0.814 165 E CB 0.118 29.800 29.700 -0.030 0.000 0.752 165 E HN 0.325 nan 8.360 nan 0.000 0.466 166 Q N 0.275 120.098 119.800 0.038 0.000 2.079 166 Q HA -0.144 4.195 4.340 -0.001 0.000 0.200 166 Q C 2.301 178.384 176.000 0.138 0.000 0.974 166 Q CA 0.820 56.654 55.803 0.050 0.000 0.840 166 Q CB -0.003 28.741 28.738 0.009 0.000 0.898 166 Q HN 0.341 nan 8.270 nan 0.000 0.430 167 I N 0.785 121.418 120.570 0.105 0.000 2.179 167 I HA -0.230 3.940 4.170 -0.001 0.000 0.242 167 I C 2.387 178.465 176.117 -0.065 0.000 1.088 167 I CA 1.271 62.594 61.300 0.038 0.000 1.357 167 I CB -1.407 36.621 38.000 0.045 0.000 1.051 167 I HN 0.053 nan 8.210 nan 0.000 0.409 168 A N 0.601 123.414 122.820 -0.012 0.000 1.902 168 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 168 A C 2.298 179.886 177.584 0.008 0.000 1.181 168 A CA 1.579 53.596 52.037 -0.034 0.000 0.623 168 A CB -1.079 17.931 19.000 0.017 0.000 0.818 168 A HN 0.404 nan 8.150 nan 0.000 0.443 169 F N 0.649 120.582 119.950 -0.029 0.000 2.102 169 F HA -0.123 4.404 4.527 -0.001 0.000 0.298 169 F C 1.875 177.702 175.800 0.045 0.000 1.105 169 F CA 1.730 59.754 58.000 0.041 0.000 1.239 169 F CB -0.382 38.671 39.000 0.088 0.000 0.991 169 F HN 0.136 nan 8.300 nan 0.000 0.474 170 L N 0.092 121.291 121.223 -0.039 0.000 2.079 170 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 170 L C 2.643 179.372 176.870 -0.235 0.000 1.081 170 L CA 1.501 56.326 54.840 -0.024 0.000 0.752 170 L CB -0.675 41.572 42.059 0.313 0.000 0.896 170 L HN 0.086 nan 8.230 nan 0.000 0.433 171 R N 0.095 120.309 120.500 -0.476 0.000 2.096 171 R HA -0.144 4.196 4.340 -0.001 0.000 0.235 171 R C 2.313 178.445 176.300 -0.281 0.000 1.127 171 R CA 1.169 56.878 56.100 -0.652 0.000 0.968 171 R CB -0.196 29.660 30.300 -0.741 0.000 0.861 171 R HN 0.354 nan 8.270 nan 0.000 0.440 172 K N 0.456 120.714 120.400 -0.237 0.000 2.057 172 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 172 K C 2.056 178.561 176.600 -0.158 0.000 1.049 172 K CA 1.005 57.197 56.287 -0.158 0.000 0.931 172 K CB -0.232 32.201 32.500 -0.112 0.000 0.714 172 K HN 0.036 nan 8.250 nan 0.000 0.440 173 L N 0.572 121.645 121.223 -0.250 0.000 2.046 173 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 173 L C 2.257 179.118 176.870 -0.016 0.000 1.077 173 L CA 1.640 56.393 54.840 -0.144 0.000 0.747 173 L CB -0.710 41.244 42.059 -0.174 0.000 0.896 173 L HN 0.163 nan 8.230 nan 0.000 0.432 174 Y N 0.500 120.644 120.300 -0.260 0.000 2.165 174 Y HA -0.211 4.338 4.550 -0.001 0.000 0.286 174 Y C 2.203 178.016 175.900 -0.144 0.000 1.155 174 Y CA 1.711 59.616 58.100 -0.325 0.000 1.164 174 Y CB -0.140 37.942 38.460 -0.630 0.000 0.978 174 Y HN 0.133 nan 8.280 nan 0.000 0.513 175 R N 1.013 121.404 120.500 -0.181 0.000 2.313 175 R HA -0.001 4.339 4.340 -0.001 0.000 0.199 175 R C 0.053 176.266 176.300 -0.144 0.000 0.958 175 R CA 0.685 56.657 56.100 -0.212 0.000 1.047 175 R CB -0.976 29.263 30.300 -0.102 0.000 0.955 175 R HN 0.520 nan 8.270 nan 0.000 0.481 176 N N 1.128 119.765 118.700 -0.105 0.000 2.747 176 N HA -0.185 4.554 4.740 -0.001 0.000 0.249 176 N C -0.025 175.468 175.510 -0.028 0.000 1.107 176 N CA 0.996 54.015 53.050 -0.051 0.000 0.707 176 N CB -1.031 37.420 38.487 -0.061 0.000 1.054 176 N HN 0.510 nan 8.380 nan 0.000 0.555 177 E N -0.006 120.175 120.200 -0.033 0.000 2.474 177 E HA 0.146 4.495 4.350 -0.001 0.000 0.194 177 E C 0.690 177.301 176.600 0.019 0.000 1.041 177 E CA -0.010 56.381 56.400 -0.016 0.000 0.874 177 E CB 0.430 30.112 29.700 -0.031 0.000 0.914 177 E HN 0.381 nan 8.360 nan 0.000 0.498 178 L N 2.918 124.174 121.223 0.056 0.000 2.467 178 L HA 0.087 4.426 4.340 -0.001 0.000 0.270 178 L C -1.645 175.293 176.870 0.114 0.000 1.205 178 L CA -1.447 53.484 54.840 0.152 0.000 0.828 178 L CB 0.066 42.297 42.059 0.287 0.000 1.101 178 L HN -0.111 nan 8.230 nan 0.000 0.479 179 P HA 0.120 nan 4.420 nan 0.000 0.228 179 P C -1.021 175.910 177.300 -0.615 0.000 1.748 179 P CA 0.403 63.345 63.100 -0.263 0.000 0.909 179 P CB -0.381 31.146 31.700 -0.288 0.000 1.882 180 F N -0.719 119.276 119.950 0.075 0.000 2.643 180 F HA 0.419 4.945 4.527 -0.001 0.000 0.314 180 F C 1.039 176.862 175.800 0.039 0.000 1.096 180 F CA -1.297 56.757 58.000 0.089 0.000 0.953 180 F CB 1.304 40.374 39.000 0.117 0.000 1.345 180 F HN -0.288 nan 8.300 nan 0.000 0.468 181 R N 0.628 121.253 120.500 0.208 0.000 2.638 181 R HA 0.102 4.442 4.340 -0.001 0.000 0.268 181 R C 0.731 177.032 176.300 0.002 0.000 1.006 181 R CA -0.094 55.988 56.100 -0.029 0.000 1.088 181 R CB 0.389 30.457 30.300 -0.386 0.000 0.950 181 R HN 0.527 nan 8.270 nan 0.000 0.419 182 V N 3.161 123.061 119.914 -0.024 0.000 2.407 182 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 182 V C 2.307 178.390 176.094 -0.018 0.000 1.055 182 V CA 2.333 64.629 62.300 -0.008 0.000 1.049 182 V CB -0.729 31.081 31.823 -0.023 0.000 0.662 182 V HN 0.862 nan 8.190 nan 0.000 0.455 183 E N -0.690 119.464 120.200 -0.077 0.000 2.153 183 E HA -0.286 4.063 4.350 -0.001 0.000 0.194 183 E C 2.029 178.648 176.600 0.033 0.000 0.988 183 E CA 1.753 58.120 56.400 -0.055 0.000 0.811 183 E CB -0.422 29.218 29.700 -0.099 0.000 0.746 183 E HN 0.655 nan 8.360 nan 0.000 0.466 184 H N 0.987 120.059 119.070 0.003 0.000 2.395 184 H HA 0.016 4.572 4.556 -0.001 0.000 0.299 184 H C 2.057 177.358 175.328 -0.044 0.000 1.070 184 H CA 1.523 57.553 56.048 -0.030 0.000 1.356 184 H CB -0.193 29.557 29.762 -0.021 0.000 1.401 184 H HN 0.359 nan 8.280 nan 0.000 0.524 185 Q N 0.368 120.238 119.800 0.117 0.000 2.124 185 Q HA -0.080 4.260 4.340 -0.001 0.000 0.202 185 Q C 2.348 178.372 176.000 0.041 0.000 0.977 185 Q CA 0.896 56.735 55.803 0.060 0.000 0.850 185 Q CB 0.052 28.830 28.738 0.067 0.000 0.901 185 Q HN 0.396 nan 8.270 nan 0.000 0.429 186 R N 0.168 120.689 120.500 0.034 0.000 2.092 186 R HA -0.119 4.220 4.340 -0.001 0.000 0.231 186 R C 2.300 178.603 176.300 0.005 0.000 1.119 186 R CA 0.848 56.961 56.100 0.021 0.000 0.970 186 R CB -0.354 29.951 30.300 0.007 0.000 0.864 186 R HN 0.168 nan 8.270 nan 0.000 0.440 187 L N 0.858 122.085 121.223 0.007 0.000 2.017 187 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 187 L C 2.050 178.887 176.870 -0.055 0.000 1.073 187 L CA 1.604 56.429 54.840 -0.026 0.000 0.745 187 L CB -0.408 41.643 42.059 -0.013 0.000 0.894 187 L HN -0.111 nan 8.230 nan 0.000 0.432 188 V N -0.194 119.687 119.914 -0.055 0.000 2.343 188 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 188 V C 2.601 178.649 176.094 -0.077 0.000 1.051 188 V CA 2.038 64.288 62.300 -0.083 0.000 1.036 188 V CB -0.714 31.050 31.823 -0.098 0.000 0.654 188 V HN 0.464 nan 8.190 nan 0.000 0.451 189 K N -0.256 120.125 120.400 -0.033 0.000 2.147 189 K HA -0.209 4.111 4.320 -0.001 0.000 0.205 189 K C 1.941 178.483 176.600 -0.096 0.000 1.049 189 K CA 1.552 57.814 56.287 -0.041 0.000 0.936 189 K CB -0.252 32.311 32.500 0.105 0.000 0.722 189 K HN 0.481 nan 8.250 nan 0.000 0.446 190 D N 1.207 121.564 120.400 -0.072 0.000 2.097 190 D HA -0.119 4.521 4.640 -0.001 0.000 0.197 190 D C 1.757 177.994 176.300 -0.106 0.000 0.984 190 D CA 1.065 55.014 54.000 -0.085 0.000 0.826 190 D CB -0.054 40.703 40.800 -0.071 0.000 0.973 190 D HN 0.056 nan 8.370 nan 0.000 0.460 191 L N -0.305 120.856 121.223 -0.104 0.000 2.191 191 L HA -0.089 4.250 4.340 -0.001 0.000 0.212 191 L C 2.532 179.335 176.870 -0.112 0.000 1.103 191 L CA 0.693 55.471 54.840 -0.103 0.000 0.769 191 L CB -0.369 41.633 42.059 -0.096 0.000 0.908 191 L HN 0.119 nan 8.230 nan 0.000 0.438 192 M N -0.620 118.891 119.600 -0.148 0.000 2.619 192 M HA 0.031 4.510 4.480 -0.001 0.000 0.251 192 M C 0.544 176.733 176.300 -0.185 0.000 1.106 192 M CA 0.494 55.682 55.300 -0.186 0.000 1.086 192 M CB 0.030 32.453 32.600 -0.295 0.000 1.465 192 M HN 0.071 nan 8.290 nan 0.000 0.506 193 I N 0.483 120.954 120.570 -0.164 0.000 2.662 193 I HA -0.109 4.060 4.170 -0.001 0.000 0.285 193 I C 0.974 177.038 176.117 -0.088 0.000 1.161 193 I CA -0.111 61.100 61.300 -0.150 0.000 1.415 193 I CB 0.613 38.529 38.000 -0.140 0.000 1.385 193 I HN -0.043 nan 8.210 nan 0.000 0.552 194 V N 4.894 124.776 119.914 -0.053 0.000 3.455 194 V HA 0.194 4.313 4.120 -0.001 0.000 0.250 194 V C 0.423 176.527 176.094 0.017 0.000 1.230 194 V CA 0.545 62.860 62.300 0.026 0.000 1.105 194 V CB 0.262 32.178 31.823 0.155 0.000 0.850 194 V HN 0.859 nan 8.190 nan 0.000 0.461 195 E N -1.017 119.169 120.200 -0.022 0.000 2.396 195 E HA 0.638 4.987 4.350 -0.001 0.000 0.280 195 E C -1.702 174.700 176.600 -0.330 0.000 1.065 195 E CA -0.001 56.355 56.400 -0.073 0.000 0.831 195 E CB 2.289 32.068 29.700 0.131 0.000 1.272 195 E HN 0.173 nan 8.360 nan 0.000 0.443 196 A N 1.221 123.655 122.820 -0.643 0.000 2.605 196 A HA 0.813 5.133 4.320 -0.001 0.000 0.294 196 A C -0.841 175.956 177.584 -1.312 0.000 1.062 196 A CA -0.054 51.303 52.037 -1.133 0.000 0.682 196 A CB 1.629 20.259 19.000 -0.616 0.000 1.278 196 A HN 0.636 nan 8.150 nan 0.000 0.410 197 G N -0.668 107.030 108.800 -1.837 0.000 3.042 197 G HA2 0.539 4.499 3.960 -0.001 0.000 0.278 197 G HA3 0.539 4.499 3.960 -0.001 0.000 0.278 197 G C 0.236 174.774 174.900 -0.603 0.000 1.371 197 G CA -0.620 43.841 45.100 -1.065 0.000 1.009 197 G HN 0.730 nan 8.290 nan 0.000 0.523 198 R N -0.158 120.200 120.500 -0.238 0.000 2.127 198 R HA -0.089 4.250 4.340 -0.001 0.000 0.238 198 R C 1.105 177.352 176.300 -0.090 0.000 1.134 198 R CA 1.664 57.692 56.100 -0.120 0.000 0.975 198 R CB 0.063 30.354 30.300 -0.014 0.000 0.865 198 R HN 0.594 nan 8.270 nan 0.000 0.447 199 N N -0.815 117.863 118.700 -0.036 0.000 2.241 199 N HA -0.019 4.721 4.740 -0.001 0.000 0.238 199 N C -0.696 174.776 175.510 -0.064 0.000 1.244 199 N CA -0.360 52.713 53.050 0.038 0.000 0.880 199 N CB 0.256 38.869 38.487 0.209 0.000 1.179 199 N HN 0.251 nan 8.380 nan 0.000 0.513 200 W N 0.122 121.155 121.300 -0.445 0.000 3.217 200 W HA 0.673 5.333 4.660 -0.001 0.000 0.323 200 W C -2.067 174.174 176.519 -0.464 0.000 1.216 200 W CA -1.097 55.772 57.345 -0.793 0.000 1.194 200 W CB 0.456 28.932 29.460 -1.641 0.000 1.397 200 W HN -0.290 nan 8.180 nan 0.000 0.537 201 I N 3.881 124.307 120.570 -0.241 0.000 2.512 201 I HA 0.239 4.409 4.170 -0.001 0.000 0.287 201 I C -1.131 174.936 176.117 -0.084 0.000 1.069 201 I CA -0.921 60.234 61.300 -0.242 0.000 1.056 201 I CB 2.222 40.107 38.000 -0.191 0.000 1.229 201 I HN 0.275 nan 8.210 nan 0.000 0.429 202 L N 7.527 128.730 121.223 -0.033 0.000 2.265 202 L HA 0.537 4.877 4.340 -0.001 0.000 0.289 202 L C -0.568 176.188 176.870 -0.190 0.000 1.033 202 L CA 0.078 54.915 54.840 -0.006 0.000 0.814 202 L CB 0.483 42.675 42.059 0.222 0.000 1.203 202 L HN 0.497 nan 8.230 nan 0.000 0.423 203 R N 4.877 125.106 120.500 -0.452 0.000 2.393 203 R HA 0.911 5.250 4.340 -0.001 0.000 0.315 203 R C -0.949 174.987 176.300 -0.608 0.000 0.952 203 R CA -0.566 55.171 56.100 -0.605 0.000 0.842 203 R CB 1.752 31.416 30.300 -1.060 0.000 1.163 203 R HN 0.811 nan 8.270 nan 0.000 0.450 204 A N 2.313 124.917 122.820 -0.360 0.000 2.581 204 A HA 0.730 5.049 4.320 -0.001 0.000 0.290 204 A C -1.692 175.834 177.584 -0.097 0.000 1.119 204 A CA -0.719 51.107 52.037 -0.351 0.000 0.670 204 A CB 2.077 20.803 19.000 -0.457 0.000 1.280 204 A HN 0.456 nan 8.150 nan 0.000 0.425 205 K N 0.330 120.708 120.400 -0.037 0.000 2.565 205 K HA 0.604 4.924 4.320 -0.001 0.000 0.251 205 K C -0.408 176.389 176.600 0.329 0.000 0.956 205 K CA 0.370 56.727 56.287 0.116 0.000 0.809 205 K CB 1.565 34.048 32.500 -0.027 0.000 1.267 205 K HN 1.098 nan 8.250 nan 0.000 0.438 206 T N -0.182 114.600 114.554 0.380 0.000 2.902 206 T HA 0.859 5.209 4.350 -0.001 0.000 0.280 206 T C 0.323 175.192 174.700 0.282 0.000 0.992 206 T CA -0.550 61.787 62.100 0.395 0.000 1.015 206 T CB 1.572 70.568 68.868 0.213 0.000 1.044 206 T HN 0.619 nan 8.240 nan 0.000 0.520 207 G N -0.557 108.459 108.800 0.360 0.000 2.742 207 G HA2 0.499 4.458 3.960 -0.001 0.000 0.296 207 G HA3 0.499 4.458 3.960 -0.001 0.000 0.296 207 G C -2.561 172.651 174.900 0.519 0.000 1.436 207 G CA -0.914 44.418 45.100 0.387 0.000 0.928 207 G HN 0.837 nan 8.290 nan 0.000 0.520 208 W N 2.498 123.931 121.300 0.222 0.000 3.216 208 W HA 0.501 5.160 4.660 -0.001 0.000 0.335 208 W C 0.176 176.781 176.519 0.143 0.000 1.077 208 W CA -1.267 56.175 57.345 0.161 0.000 1.252 208 W CB 1.891 31.410 29.460 0.098 0.000 1.312 208 W HN 0.705 nan 8.180 nan 0.000 0.446 209 E N 3.606 123.702 120.200 -0.173 0.000 2.481 209 E HA 0.466 4.816 4.350 -0.001 0.000 0.198 209 E C 1.375 177.607 176.600 -0.614 0.000 1.027 209 E CA 0.779 57.007 56.400 -0.288 0.000 0.900 209 E CB 0.653 30.332 29.700 -0.036 0.000 0.993 209 E HN 0.788 nan 8.360 nan 0.000 0.482 210 G N 0.956 109.011 108.800 -1.240 0.000 2.792 210 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.201 210 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.201 210 G C 1.360 176.142 174.900 -0.197 0.000 1.322 210 G CA 0.019 44.520 45.100 -0.999 0.000 0.910 210 G HN 0.092 nan 8.290 nan 0.000 0.535 211 R N 0.381 120.827 120.500 -0.090 0.000 2.223 211 R HA 0.379 4.718 4.340 -0.001 0.000 0.198 211 R C 1.037 177.390 176.300 0.088 0.000 0.984 211 R CA 1.723 57.852 56.100 0.048 0.000 1.018 211 R CB 0.011 30.326 30.300 0.024 0.000 0.945 211 R HN 0.690 nan 8.270 nan 0.000 0.479 212 M N -2.729 116.914 119.600 0.071 0.000 2.644 212 M HA 0.708 5.188 4.480 -0.001 0.000 0.273 212 M C -0.534 175.860 176.300 0.157 0.000 1.253 212 M CA -0.999 54.313 55.300 0.020 0.000 0.852 212 M CB 1.930 34.383 32.600 -0.246 0.000 1.708 212 M HN -0.092 nan 8.290 nan 0.000 0.471 213 G N -0.708 108.131 108.800 0.065 0.000 2.694 213 G HA2 0.808 4.768 3.960 -0.001 0.000 0.290 213 G HA3 0.808 4.768 3.960 -0.001 0.000 0.290 213 G C -2.572 172.363 174.900 0.059 0.000 1.386 213 G CA -0.736 44.494 45.100 0.217 0.000 0.872 213 G HN 0.752 nan 8.290 nan 0.000 0.475 214 W N -1.550 119.857 121.300 0.179 0.000 2.975 214 W HA 0.734 5.394 4.660 -0.001 0.000 0.342 214 W C -1.615 175.099 176.519 0.325 0.000 1.168 214 W CA -0.662 56.810 57.345 0.213 0.000 1.141 214 W CB 2.422 32.009 29.460 0.211 0.000 1.445 214 W HN 0.511 nan 8.180 nan 0.000 0.560 215 W N 3.175 124.744 121.300 0.448 0.000 3.216 215 W HA 0.572 5.231 4.660 -0.001 0.000 0.335 215 W C -1.660 175.138 176.519 0.464 0.000 1.077 215 W CA -1.509 56.049 57.345 0.356 0.000 1.252 215 W CB 0.938 30.549 29.460 0.252 0.000 1.312 215 W HN 0.358 nan 8.180 nan 0.000 0.446 216 V N 4.203 124.169 119.914 0.086 0.000 2.962 216 V HA 1.090 5.210 4.120 -0.001 0.000 0.313 216 V C -0.049 175.565 176.094 -0.800 0.000 1.099 216 V CA -0.090 62.054 62.300 -0.260 0.000 0.971 216 V CB 1.290 33.069 31.823 -0.074 0.000 1.028 216 V HN 1.303 nan 8.190 nan 0.000 0.430 217 G N 1.711 109.766 108.800 -1.242 0.000 2.398 217 G HA2 0.475 4.435 3.960 -0.001 0.000 0.251 217 G HA3 0.475 4.435 3.960 -0.001 0.000 0.251 217 G C -1.650 172.673 174.900 -0.962 0.000 1.277 217 G CA 0.237 44.714 45.100 -1.037 0.000 0.927 217 G HN 2.364 nan 8.290 nan 0.000 0.477 218 W N -1.406 119.455 121.300 -0.732 0.000 3.059 218 W HA 0.720 5.379 4.660 -0.001 0.000 0.329 218 W C -1.672 174.718 176.519 -0.214 0.000 1.246 218 W CA -1.256 55.782 57.345 -0.513 0.000 1.190 218 W CB 0.892 29.747 29.460 -1.009 0.000 1.423 218 W HN 0.725 nan 8.180 nan 0.000 0.571 219 V N 2.286 122.294 119.914 0.157 0.000 2.487 219 V HA 0.379 4.498 4.120 -0.001 0.000 0.298 219 V C -0.381 175.793 176.094 0.133 0.000 1.028 219 V CA -0.984 61.389 62.300 0.121 0.000 0.860 219 V CB 1.291 33.229 31.823 0.192 0.000 0.991 219 V HN 0.562 nan 8.190 nan 0.000 0.427 220 E N 3.593 123.828 120.200 0.060 0.000 2.216 220 E HA 0.487 4.837 4.350 -0.001 0.000 0.279 220 E C -1.424 175.098 176.600 -0.130 0.000 0.997 220 E CA -0.395 56.047 56.400 0.070 0.000 0.817 220 E CB 1.698 31.506 29.700 0.181 0.000 1.096 220 E HN 0.604 nan 8.360 nan 0.000 0.393 221 W N 1.609 122.988 121.300 0.131 0.000 2.929 221 W HA 0.289 4.949 4.660 -0.001 0.000 0.345 221 W C -1.745 174.841 176.519 0.111 0.000 1.151 221 W CA -1.712 55.713 57.345 0.133 0.000 1.111 221 W CB 0.440 29.954 29.460 0.090 0.000 1.449 221 W HN 0.425 nan 8.180 nan 0.000 0.572 222 P HA -0.177 nan 4.420 nan 0.000 0.216 222 P C 1.321 178.739 177.300 0.196 0.000 1.150 222 P CA 2.465 65.703 63.100 0.229 0.000 0.843 222 P CB -0.024 31.801 31.700 0.208 0.000 0.787 223 T N -4.957 109.722 114.554 0.208 0.000 3.129 223 T HA 0.452 4.802 4.350 -0.001 0.000 0.251 223 T C 0.828 175.617 174.700 0.149 0.000 1.117 223 T CA 0.247 62.433 62.100 0.144 0.000 1.034 223 T CB -0.295 68.631 68.868 0.096 0.000 0.968 223 T HN 0.269 nan 8.240 nan 0.000 0.526 224 G N -0.120 108.798 108.800 0.197 0.000 2.369 224 G HA2 0.366 4.325 3.960 -0.001 0.000 0.307 224 G HA3 0.366 4.325 3.960 -0.001 0.000 0.307 224 G C -1.292 173.701 174.900 0.155 0.000 1.327 224 G CA -0.768 44.433 45.100 0.169 0.000 0.963 224 G HN 0.266 nan 8.290 nan 0.000 0.590 225 S N -1.456 114.234 115.700 -0.017 0.000 2.593 225 S HA 0.728 5.197 4.470 -0.001 0.000 0.297 225 S C -0.130 174.354 174.600 -0.194 0.000 1.112 225 S CA -0.618 57.436 58.200 -0.244 0.000 1.043 225 S CB 1.852 64.444 63.200 -1.012 0.000 1.054 225 S HN 1.063 nan 8.310 nan 0.000 0.516 226 V N 3.570 123.410 119.914 -0.124 0.000 2.326 226 V HA 0.422 4.542 4.120 -0.001 0.000 0.281 226 V C -1.033 175.056 176.094 -0.008 0.000 1.015 226 V CA -0.539 61.787 62.300 0.044 0.000 0.823 226 V CB -0.027 31.900 31.823 0.174 0.000 1.009 226 V HN 0.712 nan 8.190 nan 0.000 0.436 227 F N 5.535 125.546 119.950 0.102 0.000 2.375 227 F HA 0.755 5.282 4.527 -0.001 0.000 0.333 227 F C 0.061 175.970 175.800 0.181 0.000 1.104 227 F CA -0.602 57.446 58.000 0.081 0.000 1.149 227 F CB 1.125 40.097 39.000 -0.046 0.000 1.190 227 F HN 0.526 nan 8.300 nan 0.000 0.533 228 F N 0.074 120.166 119.950 0.237 0.000 2.613 228 F HA 0.897 5.423 4.527 -0.001 0.000 0.310 228 F C -1.269 174.632 175.800 0.168 0.000 1.085 228 F CA -1.662 56.434 58.000 0.160 0.000 0.945 228 F CB 1.576 40.597 39.000 0.035 0.000 1.298 228 F HN 0.567 nan 8.300 nan 0.000 0.455 229 A N 3.812 126.882 122.820 0.416 0.000 2.497 229 A HA 0.661 4.980 4.320 -0.001 0.000 0.280 229 A C -2.168 175.715 177.584 0.499 0.000 1.065 229 A CA -0.483 51.800 52.037 0.410 0.000 0.781 229 A CB 1.051 20.259 19.000 0.346 0.000 1.289 229 A HN 1.206 nan 8.150 nan 0.000 0.415 230 L N 3.054 124.604 121.223 0.545 0.000 2.362 230 L HA 0.887 5.226 4.340 -0.001 0.000 0.271 230 L C -0.994 176.066 176.870 0.317 0.000 1.002 230 L CA -0.612 54.481 54.840 0.422 0.000 0.818 230 L CB 2.187 44.457 42.059 0.351 0.000 1.298 230 L HN 0.865 nan 8.230 nan 0.000 0.420 231 N N 4.280 123.013 118.700 0.054 0.000 2.277 231 N HA 0.729 5.469 4.740 -0.001 0.000 0.286 231 N C -1.260 174.152 175.510 -0.163 0.000 1.140 231 N CA -0.777 52.081 53.050 -0.319 0.000 0.799 231 N CB 1.896 39.665 38.487 -1.197 0.000 1.596 231 N HN 0.726 nan 8.380 nan 0.000 0.473 232 I N -3.091 117.372 120.570 -0.178 0.000 2.994 232 I HA 0.631 4.801 4.170 -0.001 0.000 0.306 232 I C -1.348 174.703 176.117 -0.110 0.000 1.195 232 I CA -1.061 60.205 61.300 -0.056 0.000 1.001 232 I CB 2.210 40.234 38.000 0.041 0.000 1.244 232 I HN 0.262 nan 8.210 nan 0.000 0.437 233 D N 2.529 122.901 120.400 -0.046 0.000 2.339 233 D HA 0.320 4.959 4.640 -0.001 0.000 0.245 233 D C 0.128 176.448 176.300 0.033 0.000 1.115 233 D CA 0.175 54.165 54.000 -0.016 0.000 0.917 233 D CB 1.671 42.481 40.800 0.016 0.000 1.192 233 D HN 0.767 nan 8.370 nan 0.000 0.428 234 T N -1.958 112.651 114.554 0.093 0.000 3.466 234 T HA 0.274 4.624 4.350 -0.001 0.000 0.297 234 T C -1.910 172.875 174.700 0.143 0.000 1.640 234 T CA -1.331 60.844 62.100 0.124 0.000 1.631 234 T CB 1.305 70.323 68.868 0.250 0.000 0.928 234 T HN 0.085 nan 8.240 nan 0.000 0.688 235 P HA -0.071 nan 4.420 nan 0.000 0.219 235 P C 0.660 178.016 177.300 0.094 0.000 1.146 235 P CA 0.908 64.062 63.100 0.089 0.000 0.808 235 P CB 0.158 31.899 31.700 0.067 0.000 0.779 236 N N -0.409 118.341 118.700 0.082 0.000 2.314 236 N HA 0.044 4.783 4.740 -0.001 0.000 0.200 236 N C 0.702 176.259 175.510 0.078 0.000 1.135 236 N CA -0.033 53.060 53.050 0.073 0.000 0.835 236 N CB 0.039 38.562 38.487 0.060 0.000 0.989 236 N HN 0.010 nan 8.380 nan 0.000 0.478 237 R N 0.110 120.695 120.500 0.143 0.000 3.923 237 R HA -0.274 4.066 4.340 -0.001 0.000 0.400 237 R C 1.517 177.726 176.300 -0.151 0.000 0.241 237 R CA 1.491 57.734 56.100 0.239 0.000 1.284 237 R CB -1.677 28.802 30.300 0.297 0.000 1.006 237 R HN 0.183 nan 8.270 nan 0.000 0.559 238 M N 1.387 120.837 119.600 -0.250 0.000 2.279 238 M HA -0.109 4.371 4.480 -0.001 0.000 0.264 238 M C 1.242 177.402 176.300 -0.234 0.000 1.062 238 M CA 1.673 56.700 55.300 -0.456 0.000 1.099 238 M CB -0.357 32.081 32.600 -0.271 0.000 1.394 238 M HN 0.264 nan 8.290 nan 0.000 0.426 239 D N 0.441 120.788 120.400 -0.089 0.000 2.350 239 D HA -0.100 4.539 4.640 -0.001 0.000 0.216 239 D C 0.955 177.325 176.300 0.117 0.000 0.968 239 D CA 0.989 54.998 54.000 0.016 0.000 0.894 239 D CB -0.114 40.707 40.800 0.036 0.000 0.909 239 D HN 0.361 nan 8.370 nan 0.000 0.520 240 D N -0.272 120.107 120.400 -0.035 0.000 2.367 240 D HA 0.077 4.716 4.640 -0.001 0.000 0.207 240 D C 2.317 178.442 176.300 -0.291 0.000 1.034 240 D CA -0.084 53.845 54.000 -0.119 0.000 0.861 240 D CB 0.343 41.080 40.800 -0.106 0.000 0.943 240 D HN 0.207 nan 8.370 nan 0.000 0.515 241 L N 0.657 121.705 121.223 -0.292 0.000 2.079 241 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 241 L C 2.387 179.076 176.870 -0.302 0.000 1.081 241 L CA 1.165 55.796 54.840 -0.349 0.000 0.752 241 L CB -0.768 41.048 42.059 -0.405 0.000 0.896 241 L HN 0.125 nan 8.230 nan 0.000 0.433 242 F N 0.417 120.200 119.950 -0.278 0.000 2.333 242 F HA -0.123 4.403 4.527 -0.001 0.000 0.300 242 F C 2.112 177.691 175.800 -0.368 0.000 1.083 242 F CA 0.901 58.722 58.000 -0.298 0.000 1.395 242 F CB -0.829 38.032 39.000 -0.231 0.000 1.056 242 F HN -0.123 nan 8.300 nan 0.000 0.529 243 K N 0.652 120.231 120.400 -1.368 0.000 2.283 243 K HA -0.084 4.235 4.320 -0.001 0.000 0.202 243 K C 2.093 178.251 176.600 -0.737 0.000 1.048 243 K CA 1.207 56.769 56.287 -1.207 0.000 0.948 243 K CB -0.226 31.721 32.500 -0.922 0.000 0.742 243 K HN 0.363 nan 8.250 nan 0.000 0.458 244 R N 1.197 121.381 120.500 -0.527 0.000 2.082 244 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 244 R C 2.153 178.206 176.300 -0.411 0.000 1.136 244 R CA 1.604 57.504 56.100 -0.334 0.000 0.935 244 R CB -0.196 29.976 30.300 -0.213 0.000 0.842 244 R HN 0.283 nan 8.270 nan 0.000 0.430 245 E N 0.245 120.034 120.200 -0.685 0.000 2.107 245 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 245 E C 2.078 178.327 176.600 -0.585 0.000 0.982 245 E CA 0.764 56.625 56.400 -0.898 0.000 0.809 245 E CB -0.024 28.995 29.700 -1.134 0.000 0.756 245 E HN 0.356 nan 8.360 nan 0.000 0.459 246 A N 1.460 123.882 122.820 -0.663 0.000 1.883 246 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 246 A C 2.159 179.248 177.584 -0.825 0.000 1.186 246 A CA 1.265 52.811 52.037 -0.818 0.000 0.624 246 A CB -0.623 17.563 19.000 -1.357 0.000 0.822 246 A HN 0.138 nan 8.150 nan 0.000 0.444 247 I N -0.653 119.420 120.570 -0.828 0.000 2.202 247 I HA -0.188 3.981 4.170 -0.001 0.000 0.242 247 I C 2.362 178.164 176.117 -0.525 0.000 1.091 247 I CA 1.063 62.001 61.300 -0.604 0.000 1.368 247 I CB -0.382 37.195 38.000 -0.706 0.000 1.058 247 I HN 0.153 nan 8.210 nan 0.000 0.410 248 V N 0.924 120.597 119.914 -0.401 0.000 2.295 248 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 248 V C 2.574 178.424 176.094 -0.407 0.000 1.049 248 V CA 1.877 63.953 62.300 -0.374 0.000 1.024 248 V CB -0.788 30.916 31.823 -0.199 0.000 0.648 248 V HN 0.362 nan 8.190 nan 0.000 0.447 249 R N 0.051 120.385 120.500 -0.278 0.000 2.091 249 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 249 R C 2.436 178.560 176.300 -0.294 0.000 1.136 249 R CA 1.495 57.455 56.100 -0.233 0.000 0.959 249 R CB -0.617 29.587 30.300 -0.159 0.000 0.856 249 R HN 0.549 nan 8.270 nan 0.000 0.437 250 A N 1.118 123.743 122.820 -0.326 0.000 1.902 250 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 250 A C 2.134 179.268 177.584 -0.750 0.000 1.181 250 A CA 1.230 53.067 52.037 -0.333 0.000 0.623 250 A CB -0.431 18.515 19.000 -0.089 0.000 0.818 250 A HN 0.187 nan 8.150 nan 0.000 0.443 251 I N -0.445 119.494 120.570 -1.051 0.000 2.252 251 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 251 I C 2.339 178.026 176.117 -0.717 0.000 1.102 251 I CA 0.920 61.431 61.300 -1.316 0.000 1.385 251 I CB -0.311 36.864 38.000 -1.376 0.000 1.064 251 I HN 0.289 nan 8.210 nan 0.000 0.414 252 L N 0.225 121.147 121.223 -0.502 0.000 2.046 252 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 252 L C 2.770 179.500 176.870 -0.233 0.000 1.077 252 L CA 1.391 56.052 54.840 -0.299 0.000 0.747 252 L CB -0.605 41.301 42.059 -0.254 0.000 0.896 252 L HN 0.193 nan 8.230 nan 0.000 0.432 253 R N -0.050 120.303 120.500 -0.244 0.000 2.096 253 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 253 R C 2.551 178.769 176.300 -0.136 0.000 1.127 253 R CA 1.653 57.650 56.100 -0.172 0.000 0.968 253 R CB -0.433 29.785 30.300 -0.137 0.000 0.861 253 R HN 0.476 nan 8.270 nan 0.000 0.440 254 S N 1.159 116.761 115.700 -0.162 0.000 2.447 254 S HA -0.088 4.381 4.470 -0.001 0.000 0.233 254 S C 1.727 176.325 174.600 -0.003 0.000 1.006 254 S CA 0.983 59.161 58.200 -0.037 0.000 0.957 254 S CB -0.388 62.833 63.200 0.036 0.000 0.773 254 S HN 0.529 nan 8.310 nan 0.000 0.507 255 I N -2.288 118.250 120.570 -0.052 0.000 3.877 255 I HA 0.447 4.617 4.170 -0.001 0.000 0.332 255 I C -0.287 175.769 176.117 -0.102 0.000 1.525 255 I CA -0.466 60.825 61.300 -0.014 0.000 1.146 255 I CB 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