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 2qs0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKVEELKKE IERLKKERNA IILAHNYQLP EVQDVADFVG DSLELARKAT DATA SEQUENCE KVDADVIVFA GVDFMAETAK ILNPDKIVLI PNKRXXXXMA NMLKVKHILE DATA SEQUENCE AKKKYPNAPV VLYVNSTAET KAYADVTVTS ANAVDIIRKL DSDVIIFGPD DATA SEQUENCE KNLAHYVAKV TGKTIIPIPP EGHCYVHKKF TIEDVERAKK LHPNAKLMVH DATA SEQUENCE PECNPEVQEH ADIIVSTGGM IRRACEWXXW VVFTEREMVY RLSKLYPXXX DATA SEQUENCE FYPAKEDAVC VGMKAITLQH VYESLRDMKY EVTVPEEIAE KARKAIERML DATA SEQUENCE EMS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 E N 1.212 121.398 120.200 -0.024 0.000 2.150 2 E HA -0.166 4.184 4.350 0.000 0.000 0.193 2 E C 1.869 178.444 176.600 -0.042 0.000 0.985 2 E CA 1.864 58.246 56.400 -0.030 0.000 0.814 2 E CB 0.226 29.909 29.700 -0.028 0.000 0.752 2 E HN 0.735 nan 8.360 nan 0.000 0.466 3 K N 0.526 120.900 120.400 -0.043 0.000 2.063 3 K HA -0.165 4.155 4.320 0.000 0.000 0.208 3 K C 1.994 178.554 176.600 -0.068 0.000 1.048 3 K CA 1.601 57.852 56.287 -0.060 0.000 0.928 3 K CB -0.087 32.383 32.500 -0.050 0.000 0.713 3 K HN 0.086 nan 8.250 nan 0.000 0.442 4 V N 1.152 121.039 119.914 -0.046 0.000 2.223 4 V HA -0.222 3.898 4.120 0.000 0.000 0.244 4 V C 2.310 178.378 176.094 -0.044 0.000 1.045 4 V CA 2.186 64.462 62.300 -0.039 0.000 1.000 4 V CB -0.646 31.164 31.823 -0.022 0.000 0.635 4 V HN 0.350 nan 8.190 nan 0.000 0.445 5 E N 0.002 120.180 120.200 -0.037 0.000 2.114 5 E HA -0.242 4.108 4.350 0.000 0.000 0.199 5 E C 2.261 178.833 176.600 -0.047 0.000 1.008 5 E CA 1.395 57.775 56.400 -0.034 0.000 0.810 5 E CB -0.273 29.410 29.700 -0.028 0.000 0.739 5 E HN 0.461 nan 8.360 nan 0.000 0.456 6 E N -0.062 120.099 120.200 -0.065 0.000 2.051 6 E HA -0.150 4.200 4.350 0.000 0.000 0.192 6 E C 2.212 178.736 176.600 -0.126 0.000 0.991 6 E CA 0.794 57.140 56.400 -0.089 0.000 0.799 6 E CB -0.301 29.337 29.700 -0.104 0.000 0.748 6 E HN 0.323 nan 8.360 nan 0.000 0.449 7 L N 0.607 121.739 121.223 -0.152 0.000 1.989 7 L HA -0.223 4.117 4.340 0.000 0.000 0.211 7 L C 2.592 179.420 176.870 -0.070 0.000 1.071 7 L CA 1.488 56.215 54.840 -0.188 0.000 0.749 7 L CB -0.391 41.582 42.059 -0.143 0.000 0.890 7 L HN 0.059 nan 8.230 nan 0.000 0.431 8 K N 0.041 120.419 120.400 -0.037 0.000 2.044 8 K HA -0.274 4.046 4.320 0.000 0.000 0.210 8 K C 2.169 178.768 176.600 -0.002 0.000 1.049 8 K CA 1.643 57.926 56.287 -0.006 0.000 0.927 8 K CB -0.224 32.272 32.500 -0.008 0.000 0.713 8 K HN 0.211 nan 8.250 nan 0.000 0.443 9 K N 1.122 121.510 120.400 -0.019 0.000 2.009 9 K HA -0.196 4.124 4.320 0.000 0.000 0.210 9 K C 2.072 178.676 176.600 0.005 0.000 1.049 9 K CA 1.424 57.705 56.287 -0.011 0.000 0.929 9 K CB 0.100 32.586 32.500 -0.023 0.000 0.714 9 K HN 0.025 nan 8.250 nan 0.000 0.440 10 E N 0.830 121.024 120.200 -0.009 0.000 2.051 10 E HA -0.180 4.170 4.350 0.000 0.000 0.192 10 E C 2.082 178.765 176.600 0.139 0.000 0.991 10 E CA 1.149 57.582 56.400 0.055 0.000 0.799 10 E CB -0.187 29.497 29.700 -0.027 0.000 0.748 10 E HN 0.424 nan 8.360 nan 0.000 0.449 11 I N 0.741 121.393 120.570 0.137 0.000 2.226 11 I HA -0.268 3.902 4.170 0.000 0.000 0.245 11 I C 2.423 178.585 176.117 0.075 0.000 1.100 11 I CA 1.071 62.453 61.300 0.137 0.000 1.374 11 I CB -0.156 37.913 38.000 0.115 0.000 1.057 11 I HN 0.048 nan 8.210 nan 0.000 0.413 12 E N 0.934 121.164 120.200 0.050 0.000 2.058 12 E HA -0.251 4.099 4.350 0.000 0.000 0.194 12 E C 2.172 178.791 176.600 0.033 0.000 0.997 12 E CA 1.350 57.769 56.400 0.033 0.000 0.801 12 E CB -0.172 29.540 29.700 0.020 0.000 0.746 12 E HN 0.230 nan 8.360 nan 0.000 0.450 13 R N -0.188 120.334 120.500 0.038 0.000 2.088 13 R HA -0.157 4.183 4.340 0.000 0.000 0.232 13 R C 2.119 178.440 176.300 0.035 0.000 1.136 13 R CA 1.578 57.699 56.100 0.034 0.000 0.926 13 R CB -0.573 29.751 30.300 0.039 0.000 0.837 13 R HN 0.193 nan 8.270 nan 0.000 0.429 14 L N 1.862 123.115 121.223 0.049 0.000 2.034 14 L HA -0.287 4.053 4.340 0.000 0.000 0.217 14 L C 2.502 179.384 176.870 0.019 0.000 1.077 14 L CA 2.150 57.009 54.840 0.031 0.000 0.769 14 L CB -1.314 40.764 42.059 0.033 0.000 0.890 14 L HN 0.388 nan 8.230 nan 0.000 0.435 15 K N -0.248 120.167 120.400 0.026 0.000 2.000 15 K HA -0.271 4.049 4.320 0.000 0.000 0.218 15 K C 2.280 178.889 176.600 0.015 0.000 1.053 15 K CA 2.027 58.326 56.287 0.020 0.000 0.946 15 K CB -0.167 32.347 32.500 0.024 0.000 0.723 15 K HN 0.047 nan 8.250 nan 0.000 0.446 16 K N 1.118 121.527 120.400 0.016 0.000 2.097 16 K HA -0.175 4.145 4.320 0.000 0.000 0.206 16 K C 1.699 178.305 176.600 0.010 0.000 1.049 16 K CA 1.807 58.101 56.287 0.012 0.000 0.933 16 K CB -0.062 32.446 32.500 0.012 0.000 0.717 16 K HN 0.348 nan 8.250 nan 0.000 0.442 17 E N -0.123 120.083 120.200 0.010 0.000 2.106 17 E HA -0.159 4.191 4.350 0.000 0.000 0.192 17 E C 2.203 178.804 176.600 0.003 0.000 0.984 17 E CA 0.824 57.228 56.400 0.007 0.000 0.806 17 E CB -0.039 29.666 29.700 0.008 0.000 0.750 17 E HN 0.131 nan 8.360 nan 0.000 0.458 18 R N 0.815 121.316 120.500 0.001 0.000 2.240 18 R HA -0.007 4.333 4.340 0.000 0.000 0.203 18 R C 0.021 176.321 176.300 0.001 0.000 1.011 18 R CA 0.381 56.479 56.100 -0.003 0.000 1.007 18 R CB -0.156 30.138 30.300 -0.009 0.000 0.911 18 R HN 0.062 nan 8.270 nan 0.000 0.468 19 N N -1.062 117.641 118.700 0.005 0.000 2.681 19 N HA -0.206 4.534 4.740 0.000 0.000 0.259 19 N C -1.857 173.658 175.510 0.009 0.000 1.066 19 N CA 0.799 53.853 53.050 0.007 0.000 0.717 19 N CB -0.936 37.555 38.487 0.006 0.000 0.885 19 N HN 0.319 nan 8.380 nan 0.000 0.547 20 A N 1.321 124.148 122.820 0.011 0.000 2.454 20 A HA 0.823 5.143 4.320 0.000 0.000 0.302 20 A C -0.378 177.217 177.584 0.019 0.000 1.079 20 A CA -0.722 51.324 52.037 0.014 0.000 0.731 20 A CB 1.356 20.363 19.000 0.011 0.000 1.299 20 A HN 0.480 nan 8.150 nan 0.000 0.413 21 I N 0.892 121.475 120.570 0.023 0.000 2.750 21 I HA 0.674 4.844 4.170 0.000 0.000 0.308 21 I C -1.318 174.814 176.117 0.025 0.000 1.016 21 I CA -1.397 59.919 61.300 0.027 0.000 1.098 21 I CB 1.523 39.541 38.000 0.030 0.000 1.279 21 I HN 0.568 nan 8.210 nan 0.000 0.454 22 I N 7.286 127.870 120.570 0.024 0.000 2.439 22 I HA 0.330 4.500 4.170 0.000 0.000 0.285 22 I C -0.856 175.255 176.117 -0.009 0.000 1.021 22 I CA -0.551 60.753 61.300 0.007 0.000 1.091 22 I CB 1.511 39.517 38.000 0.010 0.000 1.242 22 I HN 0.347 nan 8.210 nan 0.000 0.439 23 L N 5.674 126.845 121.223 -0.086 0.000 2.343 23 L HA 0.923 5.263 4.340 0.000 0.000 0.275 23 L C 0.085 176.784 176.870 -0.284 0.000 1.056 23 L CA -0.614 54.120 54.840 -0.176 0.000 0.804 23 L CB 1.625 43.462 42.059 -0.371 0.000 1.203 23 L HN 0.686 nan 8.230 nan 0.000 0.440 24 A N 0.700 123.394 122.820 -0.209 0.000 2.547 24 A HA 0.423 4.743 4.320 0.000 0.000 0.297 24 A C -1.251 176.256 177.584 -0.129 0.000 1.056 24 A CA -0.586 51.342 52.037 -0.181 0.000 0.688 24 A CB 1.312 20.267 19.000 -0.075 0.000 1.282 24 A HN 0.788 nan 8.150 nan 0.000 0.400 25 H N 1.347 120.303 119.070 -0.190 0.000 2.615 25 H HA 0.180 4.736 4.556 0.000 0.000 0.363 25 H C 0.899 176.150 175.328 -0.129 0.000 1.148 25 H CA 0.800 56.758 56.048 -0.150 0.000 1.401 25 H CB 0.873 30.561 29.762 -0.123 0.000 1.461 25 H HN 0.865 nan 8.280 nan 0.000 0.588 26 N N 1.777 120.015 118.700 -0.770 0.000 2.192 26 N HA -0.210 4.530 4.740 0.000 0.000 0.188 26 N C 0.364 175.868 175.510 -0.011 0.000 1.013 26 N CA 1.123 53.919 53.050 -0.424 0.000 0.863 26 N CB 0.009 38.120 38.487 -0.628 0.000 0.990 26 N HN 0.501 nan 8.380 nan 0.000 0.430 27 Y N 0.972 121.525 120.300 0.421 0.000 2.471 27 Y HA 0.204 4.754 4.550 0.000 0.000 0.286 27 Y C 0.828 176.808 175.900 0.133 0.000 1.188 27 Y CA -0.044 58.198 58.100 0.237 0.000 1.286 27 Y CB -0.489 38.089 38.460 0.196 0.000 1.072 27 Y HN 0.000 nan 8.280 nan 0.000 0.517 28 Q N 0.394 120.338 119.800 0.240 0.000 2.471 28 Q HA 0.190 4.530 4.340 0.000 0.000 0.223 28 Q C 0.168 176.226 176.000 0.098 0.000 1.045 28 Q CA -0.347 55.534 55.803 0.131 0.000 0.956 28 Q CB 1.127 29.913 28.738 0.081 0.000 1.249 28 Q HN 0.301 nan 8.270 nan 0.000 0.549 29 L N 2.175 123.440 121.223 0.070 0.000 2.483 29 L HA -0.028 4.312 4.340 0.000 0.000 0.276 29 L C -1.288 175.609 176.870 0.045 0.000 1.213 29 L CA -1.131 53.743 54.840 0.057 0.000 0.843 29 L CB -0.097 41.993 42.059 0.052 0.000 1.107 29 L HN 0.440 nan 8.230 nan 0.000 0.487 30 P HA -0.170 nan 4.420 nan 0.000 0.216 30 P C 0.949 178.260 177.300 0.018 0.000 1.150 30 P CA 1.207 64.321 63.100 0.023 0.000 0.837 30 P CB 0.215 31.927 31.700 0.020 0.000 0.786 31 E N -0.769 119.445 120.200 0.024 0.000 2.118 31 E HA -0.124 4.226 4.350 0.000 0.000 0.195 31 E C 1.872 178.488 176.600 0.027 0.000 0.992 31 E CA 1.071 57.486 56.400 0.024 0.000 0.804 31 E CB -0.490 29.229 29.700 0.032 0.000 0.741 31 E HN 0.088 nan 8.360 nan 0.000 0.458 32 V N 1.197 121.130 119.914 0.033 0.000 2.488 32 V HA -0.217 3.903 4.120 0.000 0.000 0.246 32 V C 2.205 178.307 176.094 0.013 0.000 1.046 32 V CA 1.490 63.809 62.300 0.032 0.000 1.053 32 V CB -0.419 31.428 31.823 0.040 0.000 0.679 32 V HN 0.235 nan 8.190 nan 0.000 0.458 33 Q N -0.104 119.699 119.800 0.006 0.000 2.050 33 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 33 Q C 2.115 178.104 176.000 -0.020 0.000 0.980 33 Q CA 2.001 57.796 55.803 -0.014 0.000 0.840 33 Q CB -0.382 28.345 28.738 -0.017 0.000 0.898 33 Q HN 0.670 nan 8.270 nan 0.000 0.424 34 D N 0.575 120.968 120.400 -0.011 0.000 2.127 34 D HA -0.185 4.455 4.640 0.000 0.000 0.190 34 D C 1.737 178.030 176.300 -0.010 0.000 1.000 34 D CA 1.304 55.296 54.000 -0.013 0.000 0.839 34 D CB -0.282 40.515 40.800 -0.006 0.000 0.955 34 D HN 0.071 nan 8.370 nan 0.000 0.446 35 V N -0.101 119.814 119.914 0.002 0.000 2.913 35 V HA 0.130 4.250 4.120 0.000 0.000 0.260 35 V C 0.971 177.069 176.094 0.006 0.000 1.098 35 V CA 0.920 63.225 62.300 0.009 0.000 1.121 35 V CB -0.948 30.889 31.823 0.024 0.000 0.714 35 V HN 0.415 nan 8.190 nan 0.000 0.487 36 A N -0.151 122.667 122.820 -0.003 0.000 2.371 36 A HA 0.243 4.563 4.320 0.000 0.000 0.257 36 A C 1.030 178.612 177.584 -0.003 0.000 1.089 36 A CA 0.150 52.185 52.037 -0.003 0.000 0.794 36 A CB 0.142 19.132 19.000 -0.015 0.000 1.029 36 A HN 0.460 nan 8.150 nan 0.000 0.488 37 D N -0.157 120.256 120.400 0.022 0.000 2.162 37 D HA 0.052 4.692 4.640 0.000 0.000 0.205 37 D C -0.383 175.949 176.300 0.052 0.000 0.964 37 D CA 1.530 55.550 54.000 0.034 0.000 0.847 37 D CB 0.094 40.928 40.800 0.056 0.000 0.988 37 D HN 0.404 nan 8.370 nan 0.000 0.480 38 F N 0.967 120.875 119.950 -0.070 0.000 2.529 38 F HA 0.394 4.921 4.527 0.000 0.000 0.320 38 F C -1.055 174.673 175.800 -0.120 0.000 1.118 38 F CA -1.008 56.942 58.000 -0.084 0.000 0.915 38 F CB 1.610 40.562 39.000 -0.079 0.000 1.161 38 F HN -0.412 nan 8.300 nan 0.000 0.445 39 V N 5.121 124.925 119.914 -0.184 0.000 2.656 39 V HA 0.978 5.098 4.120 0.000 0.000 0.307 39 V C -0.032 176.015 176.094 -0.079 0.000 1.051 39 V CA -0.154 62.105 62.300 -0.068 0.000 0.893 39 V CB 1.036 32.766 31.823 -0.155 0.000 0.999 39 V HN 1.085 nan 8.190 nan 0.000 0.426 40 G N 3.311 112.126 108.800 0.025 0.000 2.494 40 G HA2 0.575 4.535 3.960 0.000 0.000 0.308 40 G HA3 0.575 4.535 3.960 0.000 0.000 0.308 40 G C -1.851 172.872 174.900 -0.295 0.000 1.263 40 G CA -0.208 44.899 45.100 0.012 0.000 0.840 40 G HN 0.768 nan 8.290 nan 0.000 0.479 41 D N -0.962 119.307 120.400 -0.217 0.000 2.487 41 D HA 0.552 5.192 4.640 0.000 0.000 0.262 41 D C 1.460 177.734 176.300 -0.044 0.000 1.130 41 D CA 0.217 54.028 54.000 -0.316 0.000 1.038 41 D CB 1.105 41.817 40.800 -0.147 0.000 1.142 41 D HN 0.203 nan 8.370 nan 0.000 0.575 42 S N -0.735 115.052 115.700 0.144 0.000 2.372 42 S HA -0.204 4.266 4.470 0.000 0.000 0.227 42 S C 1.580 176.251 174.600 0.119 0.000 1.044 42 S CA 1.266 59.587 58.200 0.202 0.000 1.050 42 S CB -0.474 62.856 63.200 0.217 0.000 0.901 42 S HN 0.544 nan 8.310 nan 0.000 0.447 43 L N 1.988 123.263 121.223 0.087 0.000 2.005 43 L HA -0.062 4.279 4.340 0.000 0.000 0.207 43 L C 2.119 179.006 176.870 0.027 0.000 1.072 43 L CA 1.799 56.675 54.840 0.060 0.000 0.744 43 L CB -1.033 41.062 42.059 0.061 0.000 0.895 43 L HN 0.290 nan 8.230 nan 0.000 0.433 44 E N -0.475 119.739 120.200 0.024 0.000 2.130 44 E HA -0.260 4.090 4.350 0.000 0.000 0.196 44 E C 2.207 178.723 176.600 -0.141 0.000 0.998 44 E CA 1.668 58.071 56.400 0.006 0.000 0.806 44 E CB -0.357 29.415 29.700 0.119 0.000 0.738 44 E HN 0.522 nan 8.360 nan 0.000 0.459 45 L N 0.438 121.604 121.223 -0.095 0.000 2.109 45 L HA -0.080 4.260 4.340 0.000 0.000 0.207 45 L C 2.596 179.444 176.870 -0.037 0.000 1.086 45 L CA 0.708 55.461 54.840 -0.145 0.000 0.760 45 L CB -0.445 41.622 42.059 0.013 0.000 0.910 45 L HN 0.111 nan 8.230 nan 0.000 0.437 46 A N 0.600 123.433 122.820 0.021 0.000 1.865 46 A HA -0.271 4.049 4.320 0.000 0.000 0.217 46 A C 2.445 180.013 177.584 -0.026 0.000 1.191 46 A CA 2.071 54.120 52.037 0.020 0.000 0.623 46 A CB -0.634 18.383 19.000 0.027 0.000 0.826 46 A HN 0.357 nan 8.150 nan 0.000 0.444 47 R N -0.484 119.988 120.500 -0.046 0.000 2.081 47 R HA -0.201 4.139 4.340 0.000 0.000 0.235 47 R C 2.205 178.441 176.300 -0.106 0.000 1.131 47 R CA 2.042 58.109 56.100 -0.056 0.000 0.960 47 R CB -0.224 30.054 30.300 -0.038 0.000 0.856 47 R HN 0.361 nan 8.270 nan 0.000 0.436 48 K N 0.693 120.961 120.400 -0.221 0.000 2.032 48 K HA -0.062 4.258 4.320 0.000 0.000 0.209 48 K C 1.682 178.171 176.600 -0.184 0.000 1.048 48 K CA 1.860 57.949 56.287 -0.330 0.000 0.927 48 K CB -0.533 31.468 32.500 -0.831 0.000 0.712 48 K HN 0.292 nan 8.250 nan 0.000 0.441 49 A N -0.635 122.115 122.820 -0.115 0.000 2.272 49 A HA -0.103 4.217 4.320 0.000 0.000 0.213 49 A C 1.975 179.542 177.584 -0.027 0.000 1.183 49 A CA 1.911 53.931 52.037 -0.028 0.000 0.719 49 A CB -0.763 18.265 19.000 0.048 0.000 0.771 49 A HN 0.422 nan 8.150 nan 0.000 0.484 50 T N -1.270 113.258 114.554 -0.043 0.000 3.060 50 T HA 0.140 4.490 4.350 0.000 0.000 0.249 50 T C 0.797 175.482 174.700 -0.025 0.000 1.079 50 T CA 0.479 62.563 62.100 -0.028 0.000 1.013 50 T CB -0.149 68.704 68.868 -0.025 0.000 0.975 50 T HN 0.502 nan 8.240 nan 0.000 0.518 51 K N 1.395 121.774 120.400 -0.035 0.000 3.167 51 K HA 0.394 4.714 4.320 0.000 0.000 0.208 51 K C -1.072 175.518 176.600 -0.016 0.000 1.159 51 K CA -0.207 56.068 56.287 -0.022 0.000 1.018 51 K CB 1.540 34.027 32.500 -0.020 0.000 0.927 51 K HN 0.072 nan 8.250 nan 0.000 0.476 52 V N 0.927 120.833 119.914 -0.013 0.000 2.547 52 V HA 0.174 4.294 4.120 0.000 0.000 0.299 52 V C 0.280 176.375 176.094 0.003 0.000 1.040 52 V CA -0.500 61.797 62.300 -0.004 0.000 0.913 52 V CB 1.796 33.617 31.823 -0.002 0.000 0.992 52 V HN 0.324 nan 8.190 nan 0.000 0.449 53 D N 1.636 122.041 120.400 0.007 0.000 2.449 53 D HA 0.233 4.873 4.640 0.000 0.000 0.210 53 D C 0.938 177.243 176.300 0.009 0.000 1.094 53 D CA 0.296 54.301 54.000 0.007 0.000 0.846 53 D CB 0.999 41.804 40.800 0.008 0.000 1.003 53 D HN 0.640 nan 8.370 nan 0.000 0.504 54 A N 1.002 123.829 122.820 0.011 0.000 2.448 54 A HA 0.048 4.368 4.320 0.000 0.000 0.239 54 A C 0.671 178.262 177.584 0.011 0.000 1.080 54 A CA 0.210 52.254 52.037 0.012 0.000 0.779 54 A CB 0.411 19.421 19.000 0.016 0.000 1.026 54 A HN -0.166 nan 8.150 nan 0.000 0.499 55 D N -0.881 119.525 120.400 0.009 0.000 2.333 55 D HA 0.191 4.831 4.640 0.000 0.000 0.208 55 D C -0.101 176.204 176.300 0.010 0.000 0.984 55 D CA 0.884 54.888 54.000 0.008 0.000 0.873 55 D CB 0.192 40.995 40.800 0.005 0.000 0.935 55 D HN 0.172 nan 8.370 nan 0.000 0.521 56 V N 1.215 121.137 119.914 0.012 0.000 2.656 56 V HA 0.406 4.526 4.120 0.000 0.000 0.307 56 V C -0.499 175.611 176.094 0.027 0.000 1.051 56 V CA -0.791 61.519 62.300 0.016 0.000 0.893 56 V CB 2.639 34.467 31.823 0.009 0.000 0.999 56 V HN -0.094 nan 8.190 nan 0.000 0.426 57 I N 4.397 124.991 120.570 0.041 0.000 2.418 57 I HA 0.455 4.625 4.170 0.000 0.000 0.287 57 I C -0.718 175.451 176.117 0.087 0.000 1.008 57 I CA -0.863 60.476 61.300 0.065 0.000 1.104 57 I CB 2.144 40.199 38.000 0.091 0.000 1.264 57 I HN 0.274 nan 8.210 nan 0.000 0.438 58 V N 6.509 126.467 119.914 0.074 0.000 2.364 58 V HA 0.261 4.381 4.120 0.000 0.000 0.272 58 V C -0.463 175.694 176.094 0.105 0.000 1.036 58 V CA -0.459 61.890 62.300 0.082 0.000 0.880 58 V CB 1.107 32.956 31.823 0.043 0.000 0.991 58 V HN 0.438 nan 8.190 nan 0.000 0.460 59 F N 4.332 124.285 119.950 0.005 0.000 2.313 59 F HA 0.628 5.155 4.527 0.000 0.000 0.369 59 F C 0.766 176.568 175.800 0.003 0.000 1.109 59 F CA -0.614 57.385 58.000 -0.002 0.000 1.132 59 F CB 0.926 39.914 39.000 -0.020 0.000 1.291 59 F HN 0.554 nan 8.300 nan 0.000 0.496 60 A N 4.897 127.636 122.820 -0.136 0.000 3.004 60 A HA 0.663 4.983 4.320 0.000 0.000 0.286 60 A C 0.391 177.938 177.584 -0.061 0.000 1.632 60 A CA 0.488 52.496 52.037 -0.049 0.000 1.339 60 A CB -0.900 18.067 19.000 -0.056 0.000 1.136 60 A HN 0.931 nan 8.150 nan 0.000 0.577 61 G N -0.659 108.208 108.800 0.111 0.000 2.548 61 G HA2 0.466 4.426 3.960 0.000 0.000 0.301 61 G HA3 0.466 4.426 3.960 0.000 0.000 0.301 61 G C -0.740 174.213 174.900 0.088 0.000 1.349 61 G CA -0.174 45.009 45.100 0.137 0.000 0.792 61 G HN 0.698 nan 8.290 nan 0.000 0.481 62 V N 0.907 120.761 119.914 -0.101 0.000 3.237 62 V HA 0.179 4.299 4.120 0.000 0.000 0.305 62 V C 1.830 177.732 176.094 -0.320 0.000 1.096 62 V CA 1.035 63.167 62.300 -0.280 0.000 1.130 62 V CB 1.195 32.675 31.823 -0.572 0.000 1.048 62 V HN 0.932 nan 8.190 nan 0.000 0.484 63 D N 3.272 123.518 120.400 -0.256 0.000 2.117 63 D HA -0.257 4.383 4.640 0.000 0.000 0.197 63 D C 1.651 177.847 176.300 -0.174 0.000 0.987 63 D CA 2.203 56.109 54.000 -0.156 0.000 0.829 63 D CB -0.441 40.340 40.800 -0.032 0.000 0.961 63 D HN 0.717 nan 8.370 nan 0.000 0.460 64 F N -0.357 119.535 119.950 -0.097 0.000 2.407 64 F HA 0.117 4.644 4.527 0.000 0.000 0.299 64 F C 2.248 177.932 175.800 -0.193 0.000 1.097 64 F CA 0.209 58.130 58.000 -0.131 0.000 1.422 64 F CB -0.502 38.428 39.000 -0.118 0.000 1.067 64 F HN -0.228 nan 8.300 nan 0.000 0.539 65 M N 1.432 120.743 119.600 -0.482 0.000 2.248 65 M HA 0.159 4.639 4.480 0.000 0.000 0.265 65 M C 2.545 178.260 176.300 -0.975 0.000 1.079 65 M CA 1.182 56.211 55.300 -0.452 0.000 1.150 65 M CB -1.633 30.840 32.600 -0.213 0.000 1.366 65 M HN 0.354 nan 8.290 nan 0.000 0.433 66 A N 0.072 122.282 122.820 -1.016 0.000 1.908 66 A HA -0.215 4.105 4.320 0.000 0.000 0.218 66 A C 2.175 179.409 177.584 -0.584 0.000 1.181 66 A CA 2.089 53.472 52.037 -1.090 0.000 0.627 66 A CB -0.816 17.941 19.000 -0.405 0.000 0.818 66 A HN 0.584 nan 8.150 nan 0.000 0.445 67 E N -0.850 119.148 120.200 -0.336 0.000 2.106 67 E HA -0.141 4.209 4.350 0.000 0.000 0.192 67 E C 1.837 178.333 176.600 -0.175 0.000 0.984 67 E CA 1.476 57.767 56.400 -0.182 0.000 0.806 67 E CB -0.129 29.520 29.700 -0.085 0.000 0.750 67 E HN 0.564 nan 8.360 nan 0.000 0.458 68 T N 0.433 114.863 114.554 -0.207 0.000 2.833 68 T HA -0.115 4.235 4.350 0.000 0.000 0.269 68 T C 1.734 176.345 174.700 -0.150 0.000 1.054 68 T CA 1.046 63.062 62.100 -0.139 0.000 1.135 68 T CB -0.150 68.656 68.868 -0.104 0.000 0.869 68 T HN 0.309 nan 8.240 nan 0.000 0.466 69 A N 1.741 124.406 122.820 -0.258 0.000 1.872 69 A HA -0.022 4.298 4.320 0.000 0.000 0.214 69 A C 2.189 179.716 177.584 -0.096 0.000 1.187 69 A CA 1.779 53.719 52.037 -0.162 0.000 0.614 69 A CB -0.480 18.387 19.000 -0.221 0.000 0.826 69 A HN 0.350 nan 8.150 nan 0.000 0.442 70 K N 0.576 120.906 120.400 -0.116 0.000 2.009 70 K HA -0.072 4.248 4.320 0.000 0.000 0.210 70 K C 1.607 178.179 176.600 -0.046 0.000 1.049 70 K CA 1.888 58.138 56.287 -0.062 0.000 0.929 70 K CB -0.774 31.690 32.500 -0.060 0.000 0.714 70 K HN 0.465 nan 8.250 nan 0.000 0.440 71 I N 0.299 120.837 120.570 -0.054 0.000 2.236 71 I HA -0.297 3.873 4.170 0.000 0.000 0.249 71 I C 1.946 178.046 176.117 -0.029 0.000 1.102 71 I CA 0.952 62.230 61.300 -0.036 0.000 1.365 71 I CB -0.231 37.748 38.000 -0.036 0.000 1.051 71 I HN 0.156 nan 8.210 nan 0.000 0.420 72 L N 0.037 121.239 121.223 -0.034 0.000 2.240 72 L HA -0.009 4.332 4.340 0.000 0.000 0.211 72 L C 0.760 177.620 176.870 -0.017 0.000 1.106 72 L CA 1.490 56.316 54.840 -0.024 0.000 0.793 72 L CB -0.348 41.697 42.059 -0.024 0.000 0.927 72 L HN 0.233 nan 8.230 nan 0.000 0.446 73 N N -0.796 117.894 118.700 -0.018 0.000 2.918 73 N HA 0.193 4.933 4.740 0.000 0.000 0.270 73 N C -2.035 173.469 175.510 -0.009 0.000 1.536 73 N CA -1.017 52.027 53.050 -0.010 0.000 0.877 73 N CB 1.105 39.590 38.487 -0.003 0.000 1.190 73 N HN -0.002 nan 8.380 nan 0.000 0.492 74 P HA -0.128 nan 4.420 nan 0.000 0.215 74 P C -0.042 177.256 177.300 -0.004 0.000 1.163 74 P CA 1.439 64.535 63.100 -0.007 0.000 0.894 74 P CB 0.266 31.962 31.700 -0.007 0.000 0.791 75 D N 0.398 120.797 120.400 -0.002 0.000 3.110 75 D HA 0.185 4.825 4.640 0.000 0.000 0.254 75 D C 0.278 176.579 176.300 0.001 0.000 1.283 75 D CA 0.397 54.397 54.000 -0.000 0.000 0.944 75 D CB 0.033 40.832 40.800 -0.000 0.000 1.066 75 D HN 0.277 nan 8.370 nan 0.000 0.496 76 K N -0.044 120.357 120.400 0.002 0.000 2.555 76 K HA 0.474 4.794 4.320 0.000 0.000 0.279 76 K C -0.777 175.827 176.600 0.006 0.000 0.986 76 K CA -0.779 55.511 56.287 0.005 0.000 0.880 76 K CB 2.282 34.786 32.500 0.007 0.000 1.474 76 K HN -0.070 nan 8.250 nan 0.000 0.433 77 I N 2.522 123.098 120.570 0.009 0.000 2.307 77 I HA 0.192 4.362 4.170 0.000 0.000 0.287 77 I C -0.751 175.377 176.117 0.019 0.000 1.054 77 I CA -0.769 60.537 61.300 0.011 0.000 1.218 77 I CB 1.231 39.235 38.000 0.006 0.000 1.398 77 I HN 0.117 nan 8.210 nan 0.000 0.475 78 V N 7.769 127.695 119.914 0.020 0.000 2.427 78 V HA 0.495 4.615 4.120 0.000 0.000 0.286 78 V C 0.017 176.135 176.094 0.040 0.000 1.034 78 V CA -0.582 61.738 62.300 0.033 0.000 0.893 78 V CB 1.597 33.427 31.823 0.012 0.000 0.982 78 V HN 0.480 nan 8.190 nan 0.000 0.452 79 L N 3.891 125.153 121.223 0.064 0.000 2.422 79 L HA 0.753 5.093 4.340 0.000 0.000 0.264 79 L C -1.047 175.893 176.870 0.116 0.000 0.984 79 L CA -0.698 54.187 54.840 0.076 0.000 0.819 79 L CB 2.386 44.469 42.059 0.040 0.000 1.330 79 L HN 0.585 nan 8.230 nan 0.000 0.410 80 I N 3.461 124.116 120.570 0.142 0.000 2.359 80 I HA 0.389 4.559 4.170 0.000 0.000 0.294 80 I C -1.739 174.501 176.117 0.205 0.000 0.987 80 I CA -2.256 59.142 61.300 0.164 0.000 1.225 80 I CB 2.658 40.731 38.000 0.122 0.000 1.366 80 I HN 0.522 nan 8.210 nan 0.000 0.466 81 P HA -0.120 nan 4.420 nan 0.000 0.218 81 P C -1.017 176.473 177.300 0.318 0.000 1.146 81 P CA 1.247 64.452 63.100 0.175 0.000 0.813 81 P CB -0.045 31.729 31.700 0.123 0.000 0.778 82 N N -1.786 117.061 118.700 0.244 0.000 2.453 82 N HA 0.236 4.976 4.740 0.000 0.000 0.290 82 N C -0.481 174.997 175.510 -0.053 0.000 1.250 82 N CA -0.981 52.178 53.050 0.183 0.000 0.815 82 N CB 1.035 39.428 38.487 -0.157 0.000 1.381 82 N HN -0.197 nan 8.380 nan 0.000 0.510 83 K N -0.526 119.687 120.400 -0.312 0.000 2.149 83 K HA 0.574 4.894 4.320 0.000 0.000 0.245 83 K C 0.698 177.163 176.600 -0.224 0.000 1.024 83 K CA -0.308 55.678 56.287 -0.502 0.000 0.899 83 K CB 0.231 32.488 32.500 -0.406 0.000 1.038 83 K HN 0.754 nan 8.250 nan 0.000 0.496 90 A N -0.371 122.402 122.820 -0.078 0.000 2.229 90 A HA 0.261 4.582 4.320 0.000 0.000 0.211 90 A C 1.338 178.868 177.584 -0.090 0.000 1.193 90 A CA 0.945 52.919 52.037 -0.105 0.000 0.879 90 A CB 0.037 18.967 19.000 -0.117 0.000 0.911 90 A HN 0.846 nan 8.150 nan 0.000 0.492 91 N N 0.016 118.679 118.700 -0.062 0.000 2.635 91 N HA -0.151 4.589 4.740 0.000 0.000 0.191 91 N C 1.809 177.280 175.510 -0.066 0.000 1.155 91 N CA 1.379 54.403 53.050 -0.043 0.000 0.927 91 N CB -0.240 38.237 38.487 -0.016 0.000 0.976 91 N HN 0.634 nan 8.380 nan 0.000 0.448 92 M N 0.081 119.606 119.600 -0.126 0.000 2.159 92 M HA 0.003 4.483 4.480 0.000 0.000 0.263 92 M C 1.129 177.286 176.300 -0.238 0.000 1.063 92 M CA 1.202 56.362 55.300 -0.233 0.000 1.110 92 M CB -0.973 31.438 32.600 -0.316 0.000 1.374 92 M HN 0.117 nan 8.290 nan 0.000 0.411 93 L N 1.028 122.159 121.223 -0.152 0.000 2.326 93 L HA 0.524 4.864 4.340 0.000 0.000 0.278 93 L C -0.104 176.819 176.870 0.089 0.000 1.092 93 L CA -0.283 54.526 54.840 -0.052 0.000 0.810 93 L CB 1.029 43.037 42.059 -0.085 0.000 1.153 93 L HN 0.475 nan 8.230 nan 0.000 0.439 94 K N 2.653 123.229 120.400 0.292 0.000 2.444 94 K HA 0.397 4.717 4.320 0.000 0.000 0.252 94 K C 0.701 177.253 176.600 -0.079 0.000 0.993 94 K CA -0.920 55.379 56.287 0.020 0.000 0.847 94 K CB 2.126 34.540 32.500 -0.143 0.000 1.340 94 K HN 0.364 nan 8.250 nan 0.000 0.446 95 V N 1.541 121.339 119.914 -0.194 0.000 2.287 95 V HA -0.286 3.834 4.120 0.000 0.000 0.248 95 V C 2.308 178.213 176.094 -0.314 0.000 1.053 95 V CA 1.780 63.857 62.300 -0.372 0.000 1.027 95 V CB -0.499 31.001 31.823 -0.539 0.000 0.646 95 V HN 0.803 nan 8.190 nan 0.000 0.447 96 K N -0.772 119.460 120.400 -0.281 0.000 2.127 96 K HA -0.276 4.044 4.320 0.000 0.000 0.208 96 K C 2.183 178.674 176.600 -0.181 0.000 1.047 96 K CA 1.965 58.108 56.287 -0.241 0.000 0.927 96 K CB -0.281 32.054 32.500 -0.275 0.000 0.716 96 K HN 0.590 nan 8.250 nan 0.000 0.450 97 H N 0.532 119.556 119.070 -0.077 0.000 2.321 97 H HA -0.106 4.450 4.556 0.000 0.000 0.300 97 H C 2.314 177.630 175.328 -0.020 0.000 1.087 97 H CA 1.661 57.687 56.048 -0.037 0.000 1.319 97 H CB -0.296 29.438 29.762 -0.046 0.000 1.379 97 H HN 0.246 nan 8.280 nan 0.000 0.501 98 I N 0.657 121.270 120.570 0.071 0.000 2.226 98 I HA -0.257 3.913 4.170 0.000 0.000 0.245 98 I C 2.459 178.605 176.117 0.047 0.000 1.100 98 I CA 0.850 62.181 61.300 0.051 0.000 1.374 98 I CB -0.253 37.750 38.000 0.005 0.000 1.057 98 I HN 0.097 nan 8.210 nan 0.000 0.413 99 L N -0.067 121.146 121.223 -0.017 0.000 2.017 99 L HA -0.190 4.150 4.340 0.000 0.000 0.208 99 L C 2.651 179.543 176.870 0.036 0.000 1.073 99 L CA 1.227 56.072 54.840 0.008 0.000 0.745 99 L CB -0.760 41.276 42.059 -0.039 0.000 0.894 99 L HN 0.234 nan 8.230 nan 0.000 0.432 100 E N 0.440 120.661 120.200 0.034 0.000 2.077 100 E HA -0.212 4.139 4.350 0.000 0.000 0.193 100 E C 2.270 178.927 176.600 0.095 0.000 0.989 100 E CA 1.459 57.892 56.400 0.055 0.000 0.800 100 E CB -0.126 29.614 29.700 0.067 0.000 0.746 100 E HN 0.464 nan 8.360 nan 0.000 0.452 101 A N 1.691 124.591 122.820 0.133 0.000 1.858 101 A HA -0.180 4.140 4.320 0.000 0.000 0.216 101 A C 2.074 179.787 177.584 0.215 0.000 1.190 101 A CA 1.448 53.608 52.037 0.204 0.000 0.617 101 A CB -0.291 18.816 19.000 0.178 0.000 0.827 101 A HN 0.013 nan 8.150 nan 0.000 0.443 102 K N 0.011 120.500 120.400 0.149 0.000 2.147 102 K HA -0.143 4.177 4.320 0.000 0.000 0.205 102 K C 1.968 178.621 176.600 0.087 0.000 1.049 102 K CA 1.529 57.896 56.287 0.133 0.000 0.936 102 K CB -0.337 32.232 32.500 0.116 0.000 0.722 102 K HN 0.659 nan 8.250 nan 0.000 0.446 103 K N 1.478 121.911 120.400 0.054 0.000 2.009 103 K HA -0.204 4.116 4.320 0.000 0.000 0.210 103 K C 2.303 178.869 176.600 -0.057 0.000 1.049 103 K CA 2.253 58.544 56.287 0.006 0.000 0.929 103 K CB -0.016 32.485 32.500 0.002 0.000 0.714 103 K HN 0.033 nan 8.250 nan 0.000 0.440 104 K N 0.165 120.489 120.400 -0.127 0.000 2.228 104 K HA -0.076 4.244 4.320 0.000 0.000 0.202 104 K C 0.400 176.615 176.600 -0.642 0.000 1.051 104 K CA 1.344 57.378 56.287 -0.422 0.000 0.960 104 K CB -0.351 31.789 32.500 -0.599 0.000 0.743 104 K HN 0.407 nan 8.250 nan 0.000 0.458 105 Y N -0.496 119.825 120.300 0.034 0.000 2.470 105 Y HA 0.263 4.813 4.550 0.000 0.000 0.352 105 Y C -2.100 173.819 175.900 0.033 0.000 0.967 105 Y CA -2.555 55.563 58.100 0.031 0.000 1.121 105 Y CB 1.393 39.873 38.460 0.034 0.000 1.149 105 Y HN 0.051 nan 8.280 nan 0.000 0.641 106 P HA -0.207 nan 4.420 nan 0.000 0.217 106 P C 0.968 178.319 177.300 0.085 0.000 1.151 106 P CA 1.690 64.837 63.100 0.080 0.000 0.849 106 P CB 0.386 32.112 31.700 0.043 0.000 0.787 107 N N -1.348 117.407 118.700 0.093 0.000 2.336 107 N HA 0.104 4.845 4.740 0.000 0.000 0.189 107 N C 0.497 176.052 175.510 0.074 0.000 1.113 107 N CA 0.117 53.211 53.050 0.073 0.000 0.858 107 N CB -0.044 38.479 38.487 0.060 0.000 0.970 107 N HN 0.068 nan 8.380 nan 0.000 0.471 108 A N 2.180 125.061 122.820 0.102 0.000 2.409 108 A HA 0.447 4.767 4.320 0.000 0.000 0.262 108 A C -2.200 175.422 177.584 0.062 0.000 1.113 108 A CA -0.988 51.092 52.037 0.071 0.000 0.790 108 A CB 0.248 19.288 19.000 0.066 0.000 1.046 108 A HN -0.050 nan 8.150 nan 0.000 0.496 109 P HA 0.285 nan 4.420 nan 0.000 0.272 109 P C -0.821 176.517 177.300 0.063 0.000 1.240 109 P CA -0.226 62.900 63.100 0.044 0.000 0.791 109 P CB 0.722 32.435 31.700 0.021 0.000 0.978 110 V N 2.318 122.280 119.914 0.080 0.000 2.350 110 V HA 0.221 4.341 4.120 0.000 0.000 0.285 110 V C -0.181 175.988 176.094 0.125 0.000 1.014 110 V CA -0.440 61.926 62.300 0.111 0.000 0.831 110 V CB 1.581 33.478 31.823 0.124 0.000 1.000 110 V HN 0.183 nan 8.190 nan 0.000 0.433 111 V N 7.047 127.069 119.914 0.180 0.000 2.357 111 V HA 0.478 4.598 4.120 0.000 0.000 0.284 111 V C -0.096 176.243 176.094 0.407 0.000 1.018 111 V CA -0.422 62.023 62.300 0.242 0.000 0.841 111 V CB 1.585 33.491 31.823 0.139 0.000 0.991 111 V HN 0.615 nan 8.190 nan 0.000 0.437 112 L N 4.549 125.932 121.223 0.267 0.000 2.322 112 L HA 0.518 4.858 4.340 0.000 0.000 0.279 112 L C -0.465 176.544 176.870 0.231 0.000 1.036 112 L CA -0.846 54.107 54.840 0.188 0.000 0.807 112 L CB 1.509 43.622 42.059 0.090 0.000 1.226 112 L HN 0.600 nan 8.230 nan 0.000 0.433 113 Y N 1.674 121.966 120.300 -0.013 0.000 2.336 113 Y HA 0.067 4.617 4.550 0.000 0.000 0.331 113 Y C 1.077 176.940 175.900 -0.063 0.000 1.211 113 Y CA -0.169 57.921 58.100 -0.018 0.000 1.346 113 Y CB 1.085 39.429 38.460 -0.194 0.000 1.271 113 Y HN 0.372 nan 8.280 nan 0.000 0.538 114 V N 3.051 122.558 119.914 -0.678 0.000 2.278 114 V HA -0.381 3.739 4.120 0.000 0.000 0.251 114 V C 1.054 176.804 176.094 -0.573 0.000 1.062 114 V CA 2.267 64.270 62.300 -0.494 0.000 1.038 114 V CB -0.919 30.701 31.823 -0.338 0.000 0.646 114 V HN 0.815 nan 8.190 nan 0.000 0.447 115 N N 1.294 119.254 118.700 -1.234 0.000 2.454 115 N HA 0.067 4.807 4.740 0.000 0.000 0.285 115 N C -0.516 174.683 175.510 -0.518 0.000 1.233 115 N CA 0.817 53.025 53.050 -1.404 0.000 1.036 115 N CB -0.293 37.125 38.487 -1.782 0.000 1.423 115 N HN 0.650 nan 8.380 nan 0.000 0.495 116 S N 0.195 115.730 115.700 -0.275 0.000 2.552 116 S HA 0.354 4.824 4.470 0.000 0.000 0.272 116 S C -0.354 174.211 174.600 -0.058 0.000 1.150 116 S CA -0.979 57.141 58.200 -0.134 0.000 0.849 116 S CB 0.164 63.304 63.200 -0.099 0.000 1.113 116 S HN 0.423 nan 8.310 nan 0.000 0.458 117 T N -0.268 114.266 114.554 -0.034 0.000 2.937 117 T HA 0.471 4.821 4.350 0.000 0.000 0.316 117 T C 1.584 176.289 174.700 0.009 0.000 1.079 117 T CA -0.095 62.001 62.100 -0.006 0.000 1.131 117 T CB 0.461 69.328 68.868 -0.002 0.000 1.000 117 T HN 1.476 nan 8.240 nan 0.000 0.549 118 A N 1.851 124.680 122.820 0.015 0.000 1.968 118 A HA -0.013 4.307 4.320 0.000 0.000 0.217 118 A C 2.221 179.833 177.584 0.048 0.000 1.169 118 A CA 1.304 53.354 52.037 0.022 0.000 0.638 118 A CB -0.747 18.261 19.000 0.013 0.000 0.812 118 A HN 0.982 nan 8.150 nan 0.000 0.446 119 E N -1.109 119.122 120.200 0.051 0.000 2.118 119 E HA -0.156 4.194 4.350 0.000 0.000 0.195 119 E C 1.926 178.607 176.600 0.135 0.000 0.992 119 E CA 1.506 57.958 56.400 0.086 0.000 0.804 119 E CB -0.350 29.382 29.700 0.052 0.000 0.741 119 E HN 0.504 nan 8.360 nan 0.000 0.458 120 T N 0.272 114.876 114.554 0.082 0.000 2.896 120 T HA -0.048 4.302 4.350 0.000 0.000 0.263 120 T C 1.643 176.424 174.700 0.137 0.000 1.050 120 T CA 0.875 63.029 62.100 0.091 0.000 1.140 120 T CB 0.047 68.932 68.868 0.028 0.000 0.877 120 T HN 0.001 nan 8.240 nan 0.000 0.457 121 K N 0.960 121.414 120.400 0.089 0.000 2.147 121 K HA 0.070 4.390 4.320 0.000 0.000 0.205 121 K C 2.252 178.903 176.600 0.085 0.000 1.049 121 K CA 1.022 57.353 56.287 0.074 0.000 0.936 121 K CB -0.178 32.343 32.500 0.035 0.000 0.722 121 K HN 0.263 nan 8.250 nan 0.000 0.446 122 A N -0.098 122.782 122.820 0.100 0.000 2.259 122 A HA -0.141 4.179 4.320 0.000 0.000 0.212 122 A C 0.888 178.429 177.584 -0.070 0.000 1.178 122 A CA 1.108 53.158 52.037 0.023 0.000 0.734 122 A CB -0.373 18.647 19.000 0.033 0.000 0.774 122 A HN 0.366 nan 8.150 nan 0.000 0.481 123 Y N -1.642 118.669 120.300 0.017 0.000 2.641 123 Y HA 0.512 5.062 4.550 0.000 0.000 0.248 123 Y C 1.055 176.975 175.900 0.033 0.000 1.170 123 Y CA -0.013 58.101 58.100 0.024 0.000 1.201 123 Y CB 0.348 38.824 38.460 0.026 0.000 1.232 123 Y HN 0.310 nan 8.280 nan 0.000 0.537 124 A N -0.255 122.647 122.820 0.137 0.000 2.282 124 A HA 0.335 4.655 4.320 0.000 0.000 0.319 124 A C 0.496 178.120 177.584 0.067 0.000 1.121 124 A CA -0.387 51.716 52.037 0.109 0.000 0.836 124 A CB 0.694 19.754 19.000 0.100 0.000 1.146 124 A HN 0.253 nan 8.150 nan 0.000 0.494 125 D N -0.706 119.734 120.400 0.066 0.000 2.240 125 D HA 0.145 4.785 4.640 0.000 0.000 0.206 125 D C 0.095 176.417 176.300 0.037 0.000 0.963 125 D CA 1.487 55.513 54.000 0.042 0.000 0.863 125 D CB 0.876 41.701 40.800 0.042 0.000 0.973 125 D HN 0.309 nan 8.370 nan 0.000 0.501 126 V N 0.330 120.274 119.914 0.051 0.000 3.077 126 V HA 0.334 4.454 4.120 0.000 0.000 0.299 126 V C -0.795 175.343 176.094 0.072 0.000 1.276 126 V CA -0.479 61.849 62.300 0.047 0.000 0.993 126 V CB 1.979 33.822 31.823 0.033 0.000 1.076 126 V HN 0.186 nan 8.190 nan 0.000 0.434 127 T N 2.424 117.018 114.554 0.066 0.000 2.884 127 T HA 0.873 5.223 4.350 0.000 0.000 0.277 127 T C -0.558 174.208 174.700 0.109 0.000 0.976 127 T CA -0.586 61.565 62.100 0.086 0.000 0.956 127 T CB 1.760 70.654 68.868 0.043 0.000 1.113 127 T HN 1.308 nan 8.240 nan 0.000 0.554 128 V N 0.470 120.472 119.914 0.147 0.000 3.098 128 V HA 0.663 4.783 4.120 0.000 0.000 0.294 128 V C -0.481 175.751 176.094 0.229 0.000 1.351 128 V CA -0.222 62.194 62.300 0.194 0.000 0.999 128 V CB 2.524 34.501 31.823 0.256 0.000 1.104 128 V HN 1.528 nan 8.190 nan 0.000 0.438 129 T N 0.648 115.341 114.554 0.231 0.000 2.942 129 T HA 0.468 4.818 4.350 0.000 0.000 0.289 129 T C 1.084 176.014 174.700 0.383 0.000 1.044 129 T CA 0.244 62.516 62.100 0.288 0.000 1.023 129 T CB 1.788 70.766 68.868 0.183 0.000 1.123 129 T HN 0.555 nan 8.240 nan 0.000 0.512 130 S N 0.894 116.871 115.700 0.462 0.000 2.372 130 S HA -0.187 4.283 4.470 0.000 0.000 0.227 130 S C 2.471 177.188 174.600 0.194 0.000 1.044 130 S CA 1.783 60.148 58.200 0.274 0.000 1.050 130 S CB -1.134 62.190 63.200 0.206 0.000 0.901 130 S HN 0.954 nan 8.310 nan 0.000 0.447 131 A N 2.689 125.618 122.820 0.182 0.000 1.892 131 A HA -0.218 4.102 4.320 0.000 0.000 0.218 131 A C 1.677 179.337 177.584 0.127 0.000 1.188 131 A CA 2.179 54.299 52.037 0.138 0.000 0.631 131 A CB -0.781 18.292 19.000 0.121 0.000 0.822 131 A HN 0.745 nan 8.150 nan 0.000 0.447 132 N N -0.755 118.023 118.700 0.129 0.000 2.236 132 N HA 0.391 5.131 4.740 0.000 0.000 0.196 132 N C 1.121 176.685 175.510 0.090 0.000 1.114 132 N CA 0.940 54.049 53.050 0.099 0.000 0.859 132 N CB -0.302 38.232 38.487 0.079 0.000 0.982 132 N HN 0.333 nan 8.380 nan 0.000 0.493 133 A N 0.951 123.849 122.820 0.130 0.000 1.869 133 A HA -0.176 4.144 4.320 0.000 0.000 0.218 133 A C 2.147 179.719 177.584 -0.019 0.000 1.203 133 A CA 2.316 54.399 52.037 0.076 0.000 0.638 133 A CB -1.145 17.964 19.000 0.181 0.000 0.831 133 A HN 0.138 nan 8.150 nan 0.000 0.450 134 V N 0.176 120.115 119.914 0.041 0.000 2.255 134 V HA -0.309 3.811 4.120 0.000 0.000 0.247 134 V C 2.286 178.370 176.094 -0.016 0.000 1.051 134 V CA 2.626 64.928 62.300 0.003 0.000 1.018 134 V CB -1.073 30.779 31.823 0.048 0.000 0.641 134 V HN 0.693 nan 8.190 nan 0.000 0.445 135 D N -0.092 120.315 120.400 0.012 0.000 2.108 135 D HA -0.185 4.455 4.640 0.000 0.000 0.190 135 D C 2.024 178.316 176.300 -0.014 0.000 0.995 135 D CA 1.878 55.881 54.000 0.005 0.000 0.834 135 D CB -0.193 40.621 40.800 0.023 0.000 0.967 135 D HN 0.385 nan 8.370 nan 0.000 0.446 136 I N 0.274 120.837 120.570 -0.013 0.000 2.163 136 I HA -0.254 3.916 4.170 0.000 0.000 0.243 136 I C 2.319 178.399 176.117 -0.061 0.000 1.085 136 I CA 0.863 62.148 61.300 -0.026 0.000 1.347 136 I CB -0.263 37.729 38.000 -0.013 0.000 1.044 136 I HN 0.170 nan 8.210 nan 0.000 0.408 137 I N 0.259 120.764 120.570 -0.109 0.000 2.361 137 I HA -0.283 3.887 4.170 0.000 0.000 0.251 137 I C 2.704 178.762 176.117 -0.098 0.000 1.133 137 I CA 1.122 62.333 61.300 -0.148 0.000 1.413 137 I CB -0.306 37.541 38.000 -0.255 0.000 1.073 137 I HN 0.199 nan 8.210 nan 0.000 0.424 138 R N 1.267 121.724 120.500 -0.073 0.000 2.119 138 R HA -0.107 4.233 4.340 0.000 0.000 0.222 138 R C 2.186 178.463 176.300 -0.039 0.000 1.088 138 R CA 1.086 57.154 56.100 -0.054 0.000 0.984 138 R CB 0.068 30.343 30.300 -0.042 0.000 0.884 138 R HN 0.212 nan 8.270 nan 0.000 0.447 139 K N 0.381 120.761 120.400 -0.033 0.000 2.026 139 K HA -0.065 4.255 4.320 0.000 0.000 0.208 139 K C 0.438 177.024 176.600 -0.022 0.000 1.048 139 K CA 0.674 56.948 56.287 -0.022 0.000 0.929 139 K CB -0.339 32.152 32.500 -0.015 0.000 0.713 139 K HN 0.147 nan 8.250 nan 0.000 0.439 140 L N 2.764 123.969 121.223 -0.029 0.000 2.615 140 L HA -0.146 4.194 4.340 0.000 0.000 0.284 140 L C 1.230 178.087 176.870 -0.022 0.000 1.237 140 L CA -0.248 54.578 54.840 -0.025 0.000 0.905 140 L CB 0.166 42.204 42.059 -0.034 0.000 1.149 140 L HN 0.213 nan 8.230 nan 0.000 0.499 141 D N 1.141 121.533 120.400 -0.012 0.000 2.095 141 D HA -0.148 4.492 4.640 0.000 0.000 0.192 141 D C 1.245 177.539 176.300 -0.011 0.000 0.990 141 D CA 1.202 55.197 54.000 -0.009 0.000 0.836 141 D CB -0.059 40.739 40.800 -0.003 0.000 0.979 141 D HN 0.629 nan 8.370 nan 0.000 0.447 142 S N 0.743 116.439 115.700 -0.006 0.000 2.553 142 S HA -0.128 4.342 4.470 0.000 0.000 0.293 142 S C 0.490 175.079 174.600 -0.019 0.000 1.296 142 S CA 0.157 58.353 58.200 -0.005 0.000 1.046 142 S CB 0.457 63.658 63.200 0.002 0.000 0.810 142 S HN 0.048 nan 8.310 nan 0.000 0.505 143 D N 2.322 122.711 120.400 -0.018 0.000 2.363 143 D HA 0.183 4.823 4.640 0.000 0.000 0.214 143 D C -0.551 175.724 176.300 -0.043 0.000 1.093 143 D CA 0.264 54.246 54.000 -0.030 0.000 0.837 143 D CB 0.542 41.329 40.800 -0.023 0.000 0.948 143 D HN 0.245 nan 8.370 nan 0.000 0.507 144 V N 1.793 121.682 119.914 -0.041 0.000 2.487 144 V HA 0.396 4.516 4.120 0.000 0.000 0.298 144 V C -0.433 175.619 176.094 -0.069 0.000 1.028 144 V CA -0.678 61.579 62.300 -0.072 0.000 0.860 144 V CB 2.045 33.834 31.823 -0.058 0.000 0.991 144 V HN -0.148 nan 8.190 nan 0.000 0.427 145 I N 5.411 125.927 120.570 -0.090 0.000 2.533 145 I HA 0.487 4.657 4.170 0.000 0.000 0.290 145 I C -0.333 175.767 176.117 -0.028 0.000 1.056 145 I CA -0.216 61.051 61.300 -0.055 0.000 1.057 145 I CB 2.102 40.053 38.000 -0.081 0.000 1.240 145 I HN 0.406 nan 8.210 nan 0.000 0.423 146 I N 5.726 126.311 120.570 0.026 0.000 2.312 146 I HA 0.317 4.487 4.170 0.000 0.000 0.291 146 I C -0.913 175.325 176.117 0.202 0.000 1.031 146 I CA -0.237 61.107 61.300 0.073 0.000 1.293 146 I CB 0.539 38.590 38.000 0.084 0.000 1.403 146 I HN 0.331 nan 8.210 nan 0.000 0.484 147 F N 5.156 125.098 119.950 -0.013 0.000 2.576 147 F HA 0.882 5.409 4.527 0.000 0.000 0.313 147 F C 0.065 175.867 175.800 0.003 0.000 1.078 147 F CA -0.857 57.147 58.000 0.006 0.000 0.921 147 F CB 2.095 41.097 39.000 0.003 0.000 1.232 147 F HN 0.475 nan 8.300 nan 0.000 0.459 148 G N 4.094 112.656 108.800 -0.397 0.000 2.356 148 G HA2 0.366 4.326 3.960 0.000 0.000 0.294 148 G HA3 0.366 4.326 3.960 0.000 0.000 0.294 148 G C -3.144 171.546 174.900 -0.349 0.000 1.423 148 G CA -0.792 44.065 45.100 -0.405 0.000 0.806 148 G HN 0.324 nan 8.290 nan 0.000 0.527 149 P HA 0.186 nan 4.420 nan 0.000 0.266 149 P C -0.537 176.587 177.300 -0.293 0.000 1.381 149 P CA 0.117 63.060 63.100 -0.263 0.000 0.940 149 P CB 0.656 32.230 31.700 -0.210 0.000 1.435 150 D N 1.439 121.601 120.400 -0.396 0.000 2.393 150 D HA 0.041 4.681 4.640 0.000 0.000 0.232 150 D C 1.130 177.238 176.300 -0.320 0.000 1.192 150 D CA -0.115 53.649 54.000 -0.393 0.000 0.882 150 D CB 0.942 41.377 40.800 -0.608 0.000 1.038 150 D HN -0.228 nan 8.370 nan 0.000 0.499 151 K N 2.992 123.265 120.400 -0.210 0.000 2.032 151 K HA -0.140 4.180 4.320 0.000 0.000 0.209 151 K C 1.514 178.038 176.600 -0.127 0.000 1.048 151 K CA 0.793 57.008 56.287 -0.120 0.000 0.927 151 K CB -0.217 32.201 32.500 -0.136 0.000 0.712 151 K HN 0.534 nan 8.250 nan 0.000 0.441 152 N N 0.918 119.504 118.700 -0.190 0.000 2.043 152 N HA -0.183 4.557 4.740 0.000 0.000 0.193 152 N C 1.846 177.351 175.510 -0.009 0.000 1.037 152 N CA 1.016 53.977 53.050 -0.148 0.000 0.851 152 N CB -0.209 38.186 38.487 -0.154 0.000 1.027 152 N HN 0.017 nan 8.380 nan 0.000 0.422 153 L N 1.495 122.676 121.223 -0.071 0.000 2.083 153 L HA -0.079 4.261 4.340 0.000 0.000 0.209 153 L C 2.239 179.297 176.870 0.312 0.000 1.083 153 L CA 1.386 56.261 54.840 0.057 0.000 0.752 153 L CB -0.711 41.261 42.059 -0.145 0.000 0.899 153 L HN 0.071 nan 8.230 nan 0.000 0.433 154 A N -1.315 121.637 122.820 0.219 0.000 1.858 154 A HA -0.237 4.083 4.320 0.000 0.000 0.216 154 A C 2.222 180.005 177.584 0.331 0.000 1.190 154 A CA 1.785 54.056 52.037 0.391 0.000 0.617 154 A CB -1.066 18.067 19.000 0.222 0.000 0.827 154 A HN 0.680 nan 8.150 nan 0.000 0.443 155 H N -3.159 115.974 119.070 0.105 0.000 2.387 155 H HA -0.177 4.379 4.556 0.000 0.000 0.299 155 H C 2.066 177.456 175.328 0.103 0.000 1.090 155 H CA 1.776 57.871 56.048 0.078 0.000 1.332 155 H CB -0.191 29.602 29.762 0.051 0.000 1.386 155 H HN 0.657 nan 8.280 nan 0.000 0.516 156 Y N 1.814 122.208 120.300 0.157 0.000 2.070 156 Y HA -0.277 4.273 4.550 0.000 0.000 0.280 156 Y C 2.604 178.545 175.900 0.069 0.000 1.148 156 Y CA 1.329 59.483 58.100 0.088 0.000 1.125 156 Y CB -0.700 37.800 38.460 0.066 0.000 0.975 156 Y HN -0.136 nan 8.280 nan 0.000 0.492 157 V N 0.544 120.548 119.914 0.150 0.000 2.282 157 V HA -0.408 3.712 4.120 0.000 0.000 0.249 157 V C 2.662 178.712 176.094 -0.073 0.000 1.057 157 V CA 1.968 64.267 62.300 -0.002 0.000 1.032 157 V CB -1.740 30.091 31.823 0.013 0.000 0.645 157 V HN 0.606 nan 8.190 nan 0.000 0.447 158 A N -0.142 122.666 122.820 -0.019 0.000 1.859 158 A HA -0.307 4.013 4.320 0.000 0.000 0.217 158 A C 2.269 179.799 177.584 -0.090 0.000 1.198 158 A CA 2.377 54.378 52.037 -0.059 0.000 0.629 158 A CB -0.574 18.384 19.000 -0.070 0.000 0.830 158 A HN 0.566 nan 8.150 nan 0.000 0.446 159 K N -0.750 119.592 120.400 -0.096 0.000 2.152 159 K HA -0.074 4.246 4.320 0.000 0.000 0.206 159 K C 1.740 178.239 176.600 -0.167 0.000 1.048 159 K CA 1.478 57.694 56.287 -0.117 0.000 0.933 159 K CB -0.254 32.182 32.500 -0.106 0.000 0.721 159 K HN 0.366 nan 8.250 nan 0.000 0.447 160 V N 0.674 120.440 119.914 -0.248 0.000 2.825 160 V HA -0.124 3.996 4.120 0.000 0.000 0.246 160 V C 2.272 178.279 176.094 -0.145 0.000 1.068 160 V CA 1.926 64.083 62.300 -0.238 0.000 1.088 160 V CB 0.118 31.717 31.823 -0.373 0.000 0.733 160 V HN 0.487 nan 8.190 nan 0.000 0.468 161 T N -3.083 111.394 114.554 -0.128 0.000 3.044 161 T HA 0.264 4.614 4.350 0.000 0.000 0.255 161 T C 1.767 176.421 174.700 -0.077 0.000 1.073 161 T CA 1.103 63.147 62.100 -0.093 0.000 1.125 161 T CB 0.555 69.367 68.868 -0.094 0.000 0.908 161 T HN 0.840 nan 8.240 nan 0.000 0.480 162 G N 1.888 110.640 108.800 -0.080 0.000 2.205 162 G HA2 -0.281 3.679 3.960 0.000 0.000 0.261 162 G HA3 -0.281 3.679 3.960 0.000 0.000 0.261 162 G C 0.186 175.049 174.900 -0.062 0.000 0.980 162 G CA 0.394 45.455 45.100 -0.066 0.000 0.632 162 G HN 0.681 nan 8.290 nan 0.000 0.533 163 K N 0.601 120.961 120.400 -0.067 0.000 2.230 163 K HA 0.366 4.686 4.320 0.000 0.000 0.253 163 K C 0.265 176.822 176.600 -0.072 0.000 1.008 163 K CA 0.488 56.736 56.287 -0.066 0.000 0.910 163 K CB 0.207 32.663 32.500 -0.072 0.000 0.994 163 K HN 0.097 nan 8.250 nan 0.000 0.495 164 T N 2.794 117.304 114.554 -0.074 0.000 2.776 164 T HA 0.168 4.518 4.350 0.000 0.000 0.292 164 T C 0.071 174.701 174.700 -0.116 0.000 0.921 164 T CA -0.318 61.727 62.100 -0.092 0.000 1.038 164 T CB -0.150 68.664 68.868 -0.089 0.000 0.910 164 T HN 0.204 nan 8.240 nan 0.000 0.536 165 I N 4.961 125.470 120.570 -0.102 0.000 2.297 165 I HA 0.280 4.450 4.170 0.000 0.000 0.291 165 I C 0.054 176.115 176.117 -0.094 0.000 1.033 165 I CA -1.237 60.019 61.300 -0.074 0.000 1.253 165 I CB 0.470 38.462 38.000 -0.013 0.000 1.396 165 I HN 0.451 nan 8.210 nan 0.000 0.476 166 I N 10.113 130.605 120.570 -0.130 0.000 2.291 166 I HA 0.270 4.440 4.170 0.000 0.000 0.292 166 I C -1.871 174.234 176.117 -0.020 0.000 1.064 166 I CA -2.153 59.059 61.300 -0.148 0.000 1.269 166 I CB 0.706 38.493 38.000 -0.355 0.000 1.418 166 I HN 0.314 nan 8.210 nan 0.000 0.485 167 P HA 0.389 nan 4.420 nan 0.000 0.277 167 P C -0.874 176.431 177.300 0.009 0.000 1.240 167 P CA -0.301 62.809 63.100 0.017 0.000 0.798 167 P CB 1.349 33.063 31.700 0.023 0.000 0.979 168 I N -2.054 118.491 120.570 -0.041 0.000 2.607 168 I HA 0.514 4.684 4.170 0.000 0.000 0.290 168 I C -3.120 172.878 176.117 -0.200 0.000 1.129 168 I CA -3.484 57.765 61.300 -0.085 0.000 1.042 168 I CB 2.280 40.269 38.000 -0.018 0.000 1.242 168 I HN -0.012 nan 8.210 nan 0.000 0.421 169 P HA 0.213 nan 4.420 nan 0.000 0.269 169 P C -2.491 174.753 177.300 -0.093 0.000 1.215 169 P CA -0.900 61.904 63.100 -0.493 0.000 0.780 169 P CB -0.021 31.123 31.700 -0.927 0.000 0.898 170 P HA 0.037 nan 4.420 nan 0.000 0.271 170 P C -0.300 177.180 177.300 0.299 0.000 1.216 170 P CA 0.051 63.270 63.100 0.198 0.000 0.776 170 P CB 0.719 32.582 31.700 0.271 0.000 0.881 171 E N 1.060 121.358 120.200 0.164 0.000 2.322 171 E HA 0.429 4.779 4.350 0.000 0.000 0.257 171 E C 0.620 177.180 176.600 -0.066 0.000 1.155 171 E CA -0.702 55.762 56.400 0.108 0.000 0.936 171 E CB -0.058 29.690 29.700 0.080 0.000 1.130 171 E HN 0.661 nan 8.360 nan 0.000 0.465 172 G N 0.459 109.173 108.800 -0.142 0.000 2.159 172 G HA2 -0.171 3.789 3.960 0.000 0.000 0.227 172 G HA3 -0.171 3.789 3.960 0.000 0.000 0.227 172 G C -0.215 174.399 174.900 -0.477 0.000 0.986 172 G CA 0.128 45.053 45.100 -0.292 0.000 0.651 172 G HN 0.655 nan 8.290 nan 0.000 0.523 173 H N -1.222 117.743 119.070 -0.176 0.000 2.834 173 H HA 0.682 5.238 4.556 0.000 0.000 0.369 173 H C -0.276 174.734 175.328 -0.530 0.000 1.174 173 H CA -0.072 55.770 56.048 -0.344 0.000 1.165 173 H CB 1.725 31.218 29.762 -0.450 0.000 1.820 173 H HN 0.345 nan 8.280 nan 0.000 0.558 174 C N 2.185 121.248 119.300 -0.396 0.000 2.382 174 C HA 0.428 4.888 4.460 0.000 0.000 0.327 174 C C -0.233 174.465 174.990 -0.487 0.000 1.250 174 C CA -0.348 58.448 59.018 -0.369 0.000 1.707 174 C CB -1.090 26.531 27.740 -0.199 0.000 2.272 174 C HN 0.754 nan 8.230 nan 0.000 0.506 175 Y N 4.626 124.892 120.300 -0.056 0.000 2.696 175 Y HA 0.146 4.696 4.550 0.000 0.000 0.260 175 Y C 1.685 177.496 175.900 -0.148 0.000 1.165 175 Y CA 0.057 58.118 58.100 -0.064 0.000 1.189 175 Y CB -0.297 38.129 38.460 -0.056 0.000 1.180 175 Y HN 0.650 nan 8.280 nan 0.000 0.538 176 V N -1.945 117.877 119.914 -0.155 0.000 2.220 176 V HA -0.340 3.780 4.120 0.000 0.000 0.246 176 V C 2.198 178.071 176.094 -0.370 0.000 1.049 176 V CA 2.266 64.355 62.300 -0.351 0.000 1.003 176 V CB -0.715 30.828 31.823 -0.467 0.000 0.634 176 V HN 0.353 nan 8.190 nan 0.000 0.444 177 H N 1.060 120.147 119.070 0.029 0.000 2.426 177 H HA -0.071 4.485 4.556 0.000 0.000 0.298 177 H C 2.291 177.790 175.328 0.285 0.000 1.107 177 H CA 1.919 58.148 56.048 0.302 0.000 1.298 177 H CB -0.315 29.549 29.762 0.169 0.000 1.377 177 H HN 0.447 nan 8.280 nan 0.000 0.519 178 K N 0.876 121.421 120.400 0.241 0.000 2.103 178 K HA -0.039 4.281 4.320 0.000 0.000 0.204 178 K C 2.373 179.030 176.600 0.096 0.000 1.052 178 K CA 1.100 57.505 56.287 0.195 0.000 0.945 178 K CB -0.320 32.304 32.500 0.207 0.000 0.722 178 K HN 0.397 nan 8.250 nan 0.000 0.443 179 K N 1.018 121.387 120.400 -0.052 0.000 2.519 179 K HA -0.045 4.275 4.320 0.000 0.000 0.196 179 K C 0.677 177.189 176.600 -0.148 0.000 1.041 179 K CA 0.801 56.999 56.287 -0.149 0.000 0.954 179 K CB -0.875 31.471 32.500 -0.258 0.000 0.774 179 K HN -0.014 nan 8.250 nan 0.000 0.480 180 F N 1.019 121.044 119.950 0.125 0.000 2.382 180 F HA 0.446 4.973 4.527 0.000 0.000 0.331 180 F C 1.288 177.190 175.800 0.170 0.000 1.121 180 F CA 0.133 58.243 58.000 0.183 0.000 1.183 180 F CB 1.809 41.017 39.000 0.345 0.000 1.207 180 F HN 0.186 nan 8.300 nan 0.000 0.555 181 T N -1.171 113.626 114.554 0.404 0.000 2.843 181 T HA 0.468 4.818 4.350 0.000 0.000 0.302 181 T C 0.820 175.665 174.700 0.242 0.000 1.232 181 T CA -0.785 61.462 62.100 0.246 0.000 1.009 181 T CB 0.852 69.813 68.868 0.154 0.000 1.254 181 T HN 0.436 nan 8.240 nan 0.000 0.504 182 I N 0.607 121.263 120.570 0.143 0.000 2.194 182 I HA -0.203 3.967 4.170 0.000 0.000 0.246 182 I C 2.393 178.613 176.117 0.171 0.000 1.093 182 I CA 1.646 63.024 61.300 0.129 0.000 1.355 182 I CB -0.513 37.528 38.000 0.067 0.000 1.046 182 I HN 0.718 nan 8.210 nan 0.000 0.413 183 E N 0.968 121.253 120.200 0.142 0.000 2.160 183 E HA -0.223 4.127 4.350 0.000 0.000 0.195 183 E C 1.710 178.407 176.600 0.162 0.000 0.991 183 E CA 1.226 57.702 56.400 0.126 0.000 0.810 183 E CB -0.352 29.402 29.700 0.090 0.000 0.742 183 E HN 0.479 nan 8.360 nan 0.000 0.466 184 D N -0.141 120.393 120.400 0.222 0.000 2.178 184 D HA -0.086 4.554 4.640 0.000 0.000 0.202 184 D C 1.885 178.408 176.300 0.371 0.000 0.974 184 D CA 0.722 54.885 54.000 0.272 0.000 0.841 184 D CB 0.100 41.112 40.800 0.354 0.000 0.953 184 D HN 0.085 nan 8.370 nan 0.000 0.478 185 V N 1.676 121.812 119.914 0.371 0.000 2.229 185 V HA -0.234 3.886 4.120 0.000 0.000 0.243 185 V C 2.350 178.577 176.094 0.222 0.000 1.042 185 V CA 1.636 64.125 62.300 0.315 0.000 1.000 185 V CB -0.611 31.333 31.823 0.202 0.000 0.637 185 V HN 0.135 nan 8.190 nan 0.000 0.446 186 E N 0.098 120.399 120.200 0.168 0.000 2.033 186 E HA -0.283 4.067 4.350 0.000 0.000 0.199 186 E C 2.472 179.134 176.600 0.104 0.000 1.011 186 E CA 1.368 57.835 56.400 0.112 0.000 0.815 186 E CB -0.356 29.398 29.700 0.090 0.000 0.755 186 E HN 0.216 nan 8.360 nan 0.000 0.451 187 R N 0.679 121.245 120.500 0.109 0.000 2.185 187 R HA -0.146 4.194 4.340 0.000 0.000 0.247 187 R C 1.817 178.177 176.300 0.100 0.000 1.159 187 R CA 1.478 57.629 56.100 0.085 0.000 0.988 187 R CB -0.320 30.031 30.300 0.084 0.000 0.871 187 R HN 0.226 nan 8.270 nan 0.000 0.458 188 A N -0.262 122.657 122.820 0.166 0.000 2.095 188 A HA 0.026 4.346 4.320 0.000 0.000 0.212 188 A C 1.929 179.625 177.584 0.186 0.000 1.162 188 A CA 0.466 52.631 52.037 0.213 0.000 0.753 188 A CB 0.102 19.301 19.000 0.332 0.000 0.840 188 A HN 0.222 nan 8.150 nan 0.000 0.468 189 K N -0.122 120.360 120.400 0.136 0.000 2.029 189 K HA -0.003 4.317 4.320 0.000 0.000 0.205 189 K C 1.616 178.246 176.600 0.051 0.000 1.042 189 K CA 1.122 57.465 56.287 0.093 0.000 0.949 189 K CB -0.151 32.387 32.500 0.064 0.000 0.740 189 K HN 0.047 nan 8.250 nan 0.000 0.442 190 K N 0.784 121.202 120.400 0.029 0.000 2.360 190 K HA -0.070 4.250 4.320 0.000 0.000 0.201 190 K C 0.349 176.927 176.600 -0.036 0.000 1.046 190 K CA 0.535 56.821 56.287 -0.002 0.000 0.940 190 K CB -0.249 32.250 32.500 -0.002 0.000 0.748 190 K HN -0.012 nan 8.250 nan 0.000 0.465 191 L N 0.643 121.840 121.223 -0.044 0.000 2.329 191 L HA 0.268 4.608 4.340 0.000 0.000 0.279 191 L C -0.570 176.230 176.870 -0.117 0.000 1.014 191 L CA -0.165 54.566 54.840 -0.182 0.000 0.814 191 L CB 0.730 42.658 42.059 -0.218 0.000 1.257 191 L HN 0.427 nan 8.230 nan 0.000 0.424 192 H N 2.615 121.644 119.070 -0.068 0.000 2.770 192 H HA -0.132 4.424 4.556 0.000 0.000 0.309 192 H C -1.707 173.626 175.328 0.007 0.000 1.206 192 H CA 0.719 56.743 56.048 -0.040 0.000 1.147 192 H CB -1.427 28.309 29.762 -0.043 0.000 1.422 192 H HN 0.626 nan 8.280 nan 0.000 0.420 193 P HA -0.120 nan 4.420 nan 0.000 0.222 193 P C 0.605 177.922 177.300 0.028 0.000 1.142 193 P CA 1.308 64.430 63.100 0.036 0.000 0.788 193 P CB 0.257 31.960 31.700 0.004 0.000 0.767 194 N N 0.390 119.116 118.700 0.044 0.000 2.949 194 N HA 0.445 5.185 4.740 0.000 0.000 0.243 194 N C -0.320 175.183 175.510 -0.011 0.000 1.113 194 N CA 0.156 53.210 53.050 0.007 0.000 0.980 194 N CB 0.519 39.013 38.487 0.011 0.000 1.256 194 N HN -0.015 nan 8.380 nan 0.000 0.508 195 A N -0.473 122.309 122.820 -0.063 0.000 2.602 195 A HA 0.507 4.827 4.320 0.000 0.000 0.301 195 A C -0.636 176.839 177.584 -0.181 0.000 0.972 195 A CA -0.925 51.011 52.037 -0.168 0.000 0.704 195 A CB 0.137 19.105 19.000 -0.053 0.000 1.264 195 A HN 0.419 nan 8.150 nan 0.000 0.410 196 K N 1.389 121.538 120.400 -0.419 0.000 2.118 196 K HA 0.778 5.098 4.320 0.000 0.000 0.267 196 K C -0.205 176.439 176.600 0.072 0.000 0.991 196 K CA -0.248 55.872 56.287 -0.279 0.000 0.916 196 K CB 0.464 32.639 32.500 -0.541 0.000 1.041 196 K HN 0.970 nan 8.250 nan 0.000 0.455 197 L N 1.566 122.901 121.223 0.186 0.000 2.371 197 L HA 0.481 4.821 4.340 0.000 0.000 0.272 197 L C 0.534 177.642 176.870 0.396 0.000 1.124 197 L CA -0.455 54.570 54.840 0.308 0.000 0.816 197 L CB 1.285 43.421 42.059 0.128 0.000 1.129 197 L HN 0.765 nan 8.230 nan 0.000 0.448 198 M N 3.429 123.281 119.600 0.420 0.000 2.114 198 M HA 0.489 4.969 4.480 0.000 0.000 0.332 198 M C -1.306 175.075 176.300 0.135 0.000 1.014 198 M CA -0.486 54.966 55.300 0.253 0.000 0.956 198 M CB 1.540 34.207 32.600 0.112 0.000 1.551 198 M HN 0.306 nan 8.290 nan 0.000 0.427 199 V N 3.700 123.623 119.914 0.014 0.000 2.815 199 V HA 0.462 4.582 4.120 0.000 0.000 0.314 199 V C -0.423 175.668 176.094 -0.006 0.000 1.064 199 V CA -0.843 61.426 62.300 -0.052 0.000 0.952 199 V CB 1.923 33.635 31.823 -0.185 0.000 1.020 199 V HN 0.706 nan 8.190 nan 0.000 0.439 200 H N 4.572 123.591 119.070 -0.085 0.000 2.463 200 H HA 0.381 4.937 4.556 0.000 0.000 0.332 200 H C -2.179 173.049 175.328 -0.168 0.000 1.127 200 H CA -2.031 53.929 56.048 -0.147 0.000 1.238 200 H CB 2.609 32.221 29.762 -0.252 0.000 1.478 200 H HN 0.287 nan 8.280 nan 0.000 0.499 201 P HA -0.166 nan 4.420 nan 0.000 0.216 201 P C 0.601 177.922 177.300 0.035 0.000 1.154 201 P CA 1.585 64.574 63.100 -0.184 0.000 0.865 201 P CB 0.240 31.750 31.700 -0.316 0.000 0.789 202 E N -1.727 118.616 120.200 0.239 0.000 2.515 202 E HA -0.050 4.300 4.350 0.000 0.000 0.201 202 E C -0.035 176.680 176.600 0.191 0.000 1.071 202 E CA -0.050 56.448 56.400 0.163 0.000 0.880 202 E CB -0.479 29.289 29.700 0.113 0.000 0.828 202 E HN 0.259 nan 8.360 nan 0.000 0.540 203 C N 2.473 121.885 119.300 0.186 0.000 2.514 203 C HA 0.147 4.607 4.460 0.000 0.000 0.392 203 C C 0.813 175.880 174.990 0.128 0.000 1.294 203 C CA -1.319 57.831 59.018 0.220 0.000 1.957 203 C CB -0.422 27.430 27.740 0.187 0.000 2.541 203 C HN 0.342 nan 8.230 nan 0.000 0.569 204 N N 3.734 122.514 118.700 0.134 0.000 2.353 204 N HA -0.007 4.733 4.740 0.000 0.000 0.248 204 N C -1.418 174.108 175.510 0.026 0.000 1.240 204 N CA -0.464 52.629 53.050 0.072 0.000 0.862 204 N CB 0.519 39.048 38.487 0.071 0.000 1.086 204 N HN 0.440 nan 8.380 nan 0.000 0.453 205 P HA -0.199 nan 4.420 nan 0.000 0.218 205 P C 0.770 178.031 177.300 -0.064 0.000 1.154 205 P CA 1.594 64.678 63.100 -0.027 0.000 0.872 205 P CB 0.229 31.917 31.700 -0.021 0.000 0.790 206 E N -0.968 119.199 120.200 -0.056 0.000 2.136 206 E HA -0.201 4.149 4.350 0.000 0.000 0.202 206 E C 1.921 178.412 176.600 -0.181 0.000 1.019 206 E CA 1.440 57.781 56.400 -0.098 0.000 0.819 206 E CB -0.854 28.823 29.700 -0.038 0.000 0.739 206 E HN 0.166 nan 8.360 nan 0.000 0.458 207 V N -0.084 119.770 119.914 -0.100 0.000 3.471 207 V HA -0.090 4.030 4.120 0.000 0.000 0.258 207 V C 2.016 178.027 176.094 -0.138 0.000 1.192 207 V CA 0.896 63.127 62.300 -0.115 0.000 1.116 207 V CB 0.362 32.191 31.823 0.011 0.000 0.792 207 V HN 0.130 nan 8.190 nan 0.000 0.459 208 Q N 2.067 121.810 119.800 -0.094 0.000 1.900 208 Q HA -0.302 4.038 4.340 0.000 0.000 0.219 208 Q C 2.089 178.052 176.000 -0.061 0.000 1.012 208 Q CA 3.230 58.990 55.803 -0.072 0.000 0.876 208 Q CB -0.640 28.072 28.738 -0.043 0.000 0.952 208 Q HN 0.853 nan 8.270 nan 0.000 0.419 209 E N -0.960 119.213 120.200 -0.045 0.000 2.136 209 E HA -0.297 4.053 4.350 0.000 0.000 0.202 209 E C 1.532 178.206 176.600 0.124 0.000 1.019 209 E CA 1.922 58.340 56.400 0.029 0.000 0.819 209 E CB -0.841 28.891 29.700 0.053 0.000 0.739 209 E HN 0.708 nan 8.360 nan 0.000 0.458 210 H N 0.733 119.771 119.070 -0.053 0.000 2.562 210 H HA 0.271 4.827 4.556 0.000 0.000 0.272 210 H C 0.071 175.340 175.328 -0.098 0.000 1.019 210 H CA -0.411 55.601 56.048 -0.060 0.000 1.160 210 H CB 0.135 29.866 29.762 -0.051 0.000 1.334 210 H HN 0.229 nan 8.280 nan 0.000 0.611 211 A N 1.646 124.465 122.820 -0.001 0.000 2.279 211 A HA 0.047 4.367 4.320 0.000 0.000 0.306 211 A C 0.697 178.267 177.584 -0.023 0.000 1.300 211 A CA -0.740 51.251 52.037 -0.077 0.000 0.925 211 A CB 0.211 19.133 19.000 -0.129 0.000 1.152 211 A HN 0.408 nan 8.150 nan 0.000 0.544 212 D N 2.037 122.434 120.400 -0.006 0.000 2.310 212 D HA -0.057 4.583 4.640 0.000 0.000 0.212 212 D C 0.215 176.540 176.300 0.042 0.000 0.965 212 D CA 1.083 55.093 54.000 0.017 0.000 0.879 212 D CB -0.115 40.696 40.800 0.017 0.000 0.921 212 D HN 0.417 nan 8.370 nan 0.000 0.510 213 I N 0.410 121.010 120.570 0.051 0.000 2.571 213 I HA 0.255 4.425 4.170 0.000 0.000 0.286 213 I C -0.952 175.171 176.117 0.011 0.000 1.134 213 I CA -0.700 60.640 61.300 0.066 0.000 1.052 213 I CB 2.310 40.414 38.000 0.173 0.000 1.237 213 I HN -0.173 nan 8.210 nan 0.000 0.435 214 I N 7.307 127.867 120.570 -0.017 0.000 2.347 214 I HA 0.412 4.582 4.170 0.000 0.000 0.283 214 I C -0.644 175.426 176.117 -0.079 0.000 1.058 214 I CA -0.548 60.718 61.300 -0.056 0.000 1.202 214 I CB 1.456 39.421 38.000 -0.058 0.000 1.386 214 I HN 0.236 nan 8.210 nan 0.000 0.475 215 V N 4.944 124.796 119.914 -0.104 0.000 2.888 215 V HA 0.458 4.578 4.120 0.000 0.000 0.309 215 V C -0.095 175.869 176.094 -0.216 0.000 1.114 215 V CA -0.220 62.001 62.300 -0.133 0.000 0.940 215 V CB 2.540 34.312 31.823 -0.085 0.000 1.021 215 V HN 0.674 nan 8.190 nan 0.000 0.426 216 S N 2.621 118.160 115.700 -0.268 0.000 2.626 216 S HA 0.198 4.668 4.470 0.000 0.000 0.257 216 S C 1.687 176.213 174.600 -0.122 0.000 1.288 216 S CA 0.476 58.461 58.200 -0.358 0.000 0.980 216 S CB 1.249 64.271 63.200 -0.297 0.000 0.975 216 S HN 1.224 nan 8.310 nan 0.000 0.577 217 T N 0.573 115.129 114.554 0.003 0.000 2.653 217 T HA -0.103 4.247 4.350 0.000 0.000 0.268 217 T C 1.922 176.605 174.700 -0.029 0.000 1.035 217 T CA 1.608 63.727 62.100 0.031 0.000 1.154 217 T CB -1.564 67.353 68.868 0.082 0.000 0.862 217 T HN 0.760 nan 8.240 nan 0.000 0.441 218 G N 1.643 110.424 108.800 -0.031 0.000 2.545 218 G HA2 -0.001 3.959 3.960 0.000 0.000 0.217 218 G HA3 -0.001 3.959 3.960 0.000 0.000 0.217 218 G C 1.792 176.660 174.900 -0.053 0.000 1.218 218 G CA 0.836 45.913 45.100 -0.038 0.000 0.787 218 G HN 0.684 nan 8.290 nan 0.000 0.571 219 G N 0.166 108.929 108.800 -0.061 0.000 2.443 219 G HA2 -0.156 3.804 3.960 0.000 0.000 0.219 219 G HA3 -0.156 3.804 3.960 0.000 0.000 0.219 219 G C 1.760 176.609 174.900 -0.085 0.000 1.131 219 G CA 0.935 45.998 45.100 -0.061 0.000 0.775 219 G HN 0.426 nan 8.290 nan 0.000 0.547 220 M N 0.651 120.189 119.600 -0.104 0.000 2.358 220 M HA 0.007 4.487 4.480 0.000 0.000 0.264 220 M C 2.466 178.650 176.300 -0.195 0.000 1.064 220 M CA 1.552 56.760 55.300 -0.155 0.000 1.093 220 M CB -0.098 32.431 32.600 -0.118 0.000 1.401 220 M HN 0.278 nan 8.290 nan 0.000 0.440 221 I N -0.302 120.186 120.570 -0.136 0.000 3.645 221 I HA 0.014 4.184 4.170 0.000 0.000 0.300 221 I C 2.085 178.150 176.117 -0.087 0.000 1.260 221 I CA 0.888 62.109 61.300 -0.132 0.000 1.365 221 I CB -0.951 36.991 38.000 -0.097 0.000 1.077 221 I HN 0.523 nan 8.210 nan 0.000 0.439 222 R N 0.197 120.658 120.500 -0.065 0.000 2.254 222 R HA 0.174 4.514 4.340 0.000 0.000 0.195 222 R C 1.216 177.511 176.300 -0.008 0.000 0.957 222 R CA 0.162 56.245 56.100 -0.029 0.000 1.024 222 R CB -0.163 30.125 30.300 -0.021 0.000 0.952 222 R HN 0.535 nan 8.270 nan 0.000 0.484 223 R N 0.998 121.480 120.500 -0.030 0.000 2.694 223 R HA 0.300 4.640 4.340 0.000 0.000 0.334 223 R C 0.621 176.944 176.300 0.038 0.000 1.143 223 R CA 0.250 56.366 56.100 0.027 0.000 1.073 223 R CB 1.186 31.505 30.300 0.033 0.000 1.366 223 R HN 0.188 nan 8.270 nan 0.000 0.577 224 A N 0.135 122.973 122.820 0.030 0.000 2.239 224 A HA -0.070 4.250 4.320 0.000 0.000 0.209 224 A C 2.066 179.857 177.584 0.346 0.000 1.171 224 A CA 1.265 53.382 52.037 0.134 0.000 0.768 224 A CB -0.506 18.579 19.000 0.142 0.000 0.790 224 A HN 0.720 nan 8.150 nan 0.000 0.478 225 C N -0.896 118.571 119.300 0.278 0.000 2.865 225 C HA 0.411 4.871 4.460 0.000 0.000 0.280 225 C C 1.997 177.143 174.990 0.260 0.000 1.255 225 C CA 0.921 60.081 59.018 0.236 0.000 1.705 225 C CB -0.202 27.619 27.740 0.135 0.000 2.080 225 C HN 0.538 nan 8.230 nan 0.000 0.591 226 E N -0.514 119.918 120.200 0.386 0.000 2.492 226 E HA 0.142 4.492 4.350 0.000 0.000 0.204 226 E C 0.462 177.091 176.600 0.048 0.000 1.073 226 E CA 1.878 58.453 56.400 0.292 0.000 0.887 226 E CB -0.458 29.532 29.700 0.484 0.000 0.813 226 E HN 1.039 nan 8.360 nan 0.000 0.562 231 V N 2.396 122.639 119.914 0.548 0.000 2.380 231 V HA 0.320 4.440 4.120 0.000 0.000 0.268 231 V C -0.666 175.692 176.094 0.440 0.000 1.008 231 V CA -0.884 61.667 62.300 0.419 0.000 0.823 231 V CB 0.860 32.945 31.823 0.436 0.000 1.053 231 V HN 0.394 nan 8.190 nan 0.000 0.446 232 V N 5.833 125.922 119.914 0.292 0.000 2.415 232 V HA 0.335 4.455 4.120 0.000 0.000 0.267 232 V C 0.017 176.169 176.094 0.096 0.000 1.042 232 V CA 0.394 62.813 62.300 0.198 0.000 1.000 232 V CB 0.361 32.220 31.823 0.059 0.000 1.015 232 V HN 0.602 nan 8.190 nan 0.000 0.478 233 F N 5.961 125.807 119.950 -0.173 0.000 2.666 233 F HA 0.452 4.979 4.527 0.000 0.000 0.362 233 F C 0.823 176.387 175.800 -0.393 0.000 1.190 233 F CA 0.387 57.995 58.000 -0.653 0.000 1.328 233 F CB -0.009 38.492 39.000 -0.831 0.000 1.682 233 F HN 0.672 nan 8.300 nan 0.000 0.623 234 T N -1.033 113.639 114.554 0.196 0.000 2.645 234 T HA 0.266 4.616 4.350 0.000 0.000 0.300 234 T C -0.849 174.025 174.700 0.290 0.000 1.210 234 T CA -0.787 61.561 62.100 0.415 0.000 1.034 234 T CB 0.875 69.942 68.868 0.333 0.000 1.537 234 T HN 0.169 nan 8.240 nan 0.000 0.492 235 E N 1.911 122.177 120.200 0.109 0.000 2.558 235 E HA 0.034 4.384 4.350 0.000 0.000 0.255 235 E C 1.155 177.782 176.600 0.046 0.000 0.968 235 E CA -0.292 56.117 56.400 0.014 0.000 0.939 235 E CB 0.507 30.183 29.700 -0.040 0.000 0.921 235 E HN 0.324 nan 8.360 nan 0.000 0.477 236 R N 3.303 123.826 120.500 0.038 0.000 2.159 236 R HA -0.260 4.080 4.340 0.000 0.000 0.252 236 R C 1.626 177.960 176.300 0.056 0.000 1.144 236 R CA 1.802 57.933 56.100 0.053 0.000 0.961 236 R CB -0.496 29.831 30.300 0.044 0.000 0.877 236 R HN 0.598 nan 8.270 nan 0.000 0.444 237 E N 0.188 120.402 120.200 0.023 0.000 2.169 237 E HA -0.237 4.113 4.350 0.000 0.000 0.202 237 E C 1.776 178.390 176.600 0.024 0.000 1.016 237 E CA 1.676 58.078 56.400 0.003 0.000 0.817 237 E CB -0.316 29.354 29.700 -0.050 0.000 0.736 237 E HN 0.109 nan 8.360 nan 0.000 0.462 238 M N -0.250 119.354 119.600 0.007 0.000 2.296 238 M HA -0.080 4.400 4.480 0.000 0.000 0.265 238 M C 1.694 177.942 176.300 -0.088 0.000 1.064 238 M CA 1.078 56.358 55.300 -0.033 0.000 1.109 238 M CB 0.106 32.695 32.600 -0.019 0.000 1.396 238 M HN 0.033 nan 8.290 nan 0.000 0.430 239 V N -1.274 118.617 119.914 -0.038 0.000 2.453 239 V HA -0.233 3.887 4.120 0.000 0.000 0.247 239 V C 2.111 178.178 176.094 -0.046 0.000 1.048 239 V CA 1.373 63.623 62.300 -0.084 0.000 1.049 239 V CB -1.344 30.486 31.823 0.012 0.000 0.672 239 V HN 0.426 nan 8.190 nan 0.000 0.457 240 Y N 1.364 121.615 120.300 -0.082 0.000 2.274 240 Y HA -0.184 4.366 4.550 0.000 0.000 0.290 240 Y C 2.583 178.435 175.900 -0.081 0.000 1.145 240 Y CA 1.661 59.726 58.100 -0.057 0.000 1.203 240 Y CB -0.096 38.341 38.460 -0.038 0.000 0.984 240 Y HN 0.154 nan 8.280 nan 0.000 0.533 241 R N -1.326 119.248 120.500 0.125 0.000 2.048 241 R HA -0.030 4.310 4.340 0.000 0.000 0.221 241 R C 2.050 178.277 176.300 -0.121 0.000 1.174 241 R CA 0.871 56.988 56.100 0.028 0.000 0.971 241 R CB -0.969 29.320 30.300 -0.019 0.000 0.863 241 R HN 0.221 nan 8.270 nan 0.000 0.439 242 L N 1.814 122.864 121.223 -0.288 0.000 2.123 242 L HA -0.312 4.028 4.340 0.000 0.000 0.217 242 L C 2.345 178.856 176.870 -0.598 0.000 1.081 242 L CA 2.289 56.769 54.840 -0.600 0.000 0.772 242 L CB -0.620 40.822 42.059 -1.028 0.000 0.890 242 L HN 0.317 nan 8.230 nan 0.000 0.437 243 S N -1.275 114.214 115.700 -0.352 0.000 2.368 243 S HA -0.260 4.210 4.470 0.000 0.000 0.225 243 S C 1.884 176.532 174.600 0.080 0.000 1.030 243 S CA 1.325 59.566 58.200 0.068 0.000 0.999 243 S CB -0.686 62.531 63.200 0.028 0.000 0.844 243 S HN 0.554 nan 8.310 nan 0.000 0.459 244 K N 1.022 121.425 120.400 0.005 0.000 2.585 244 K HA 0.149 4.469 4.320 0.000 0.000 0.194 244 K C 1.103 177.724 176.600 0.035 0.000 1.037 244 K CA 0.619 56.920 56.287 0.024 0.000 0.964 244 K CB -0.432 32.084 32.500 0.027 0.000 0.787 244 K HN 0.480 nan 8.250 nan 0.000 0.488 245 L N -0.997 120.256 121.223 0.050 0.000 2.640 245 L HA 0.130 4.470 4.340 0.000 0.000 0.230 245 L C 0.836 177.781 176.870 0.124 0.000 1.123 245 L CA -0.413 54.467 54.840 0.067 0.000 0.900 245 L CB -0.192 41.878 42.059 0.018 0.000 1.146 245 L HN 0.151 nan 8.230 nan 0.000 0.484 246 Y N -0.914 119.486 120.300 0.167 0.000 2.818 246 Y HA 0.668 5.218 4.550 0.000 0.000 0.322 246 Y C -2.053 173.895 175.900 0.080 0.000 1.323 246 Y CA -2.536 55.646 58.100 0.137 0.000 1.090 246 Y CB -0.894 37.671 38.460 0.176 0.000 1.328 246 Y HN -0.127 nan 8.280 nan 0.000 0.482 252 Y N 2.529 122.911 120.300 0.135 0.000 2.429 252 Y HA 0.669 5.219 4.550 0.000 0.000 0.342 252 Y C -2.344 173.585 175.900 0.048 0.000 1.004 252 Y CA -2.999 55.104 58.100 0.006 0.000 1.075 252 Y CB 1.603 39.919 38.460 -0.239 0.000 1.214 252 Y HN 0.235 nan 8.280 nan 0.000 0.455 253 P HA 0.063 nan 4.420 nan 0.000 0.268 253 P C 0.077 177.413 177.300 0.060 0.000 1.205 253 P CA 0.327 63.495 63.100 0.112 0.000 0.771 253 P CB 1.071 32.831 31.700 0.099 0.000 0.858 254 A N 4.017 126.796 122.820 -0.068 0.000 1.908 254 A HA -0.157 4.163 4.320 0.000 0.000 0.218 254 A C 0.863 178.355 177.584 -0.153 0.000 1.181 254 A CA 1.561 53.388 52.037 -0.351 0.000 0.627 254 A CB -0.534 17.762 19.000 -1.174 0.000 0.818 254 A HN 0.499 nan 8.150 nan 0.000 0.445 255 K N 0.281 120.672 120.400 -0.016 0.000 2.156 255 K HA 0.427 4.747 4.320 0.000 0.000 0.250 255 K C -0.627 175.993 176.600 0.033 0.000 0.955 255 K CA -0.444 55.854 56.287 0.019 0.000 0.855 255 K CB 1.296 33.806 32.500 0.016 0.000 1.101 255 K HN 0.407 nan 8.250 nan 0.000 0.434 256 E N 0.927 121.147 120.200 0.032 0.000 2.314 256 E HA 0.002 4.352 4.350 0.000 0.000 0.262 256 E C 0.061 176.674 176.600 0.023 0.000 1.093 256 E CA -0.636 55.786 56.400 0.036 0.000 0.908 256 E CB 0.754 30.473 29.700 0.031 0.000 1.091 256 E HN 0.459 nan 8.360 nan 0.000 0.425 257 D N 0.996 121.412 120.400 0.025 0.000 2.108 257 D HA -0.122 4.518 4.640 0.000 0.000 0.190 257 D C 0.600 176.903 176.300 0.005 0.000 0.995 257 D CA 1.223 55.232 54.000 0.015 0.000 0.834 257 D CB -0.469 40.343 40.800 0.020 0.000 0.967 257 D HN 0.514 nan 8.370 nan 0.000 0.446 258 A N 0.739 123.563 122.820 0.007 0.000 2.507 258 A HA 0.274 4.594 4.320 0.000 0.000 0.235 258 A C 0.526 178.109 177.584 -0.001 0.000 1.070 258 A CA -0.167 51.871 52.037 0.002 0.000 0.768 258 A CB 0.243 19.246 19.000 0.005 0.000 1.011 258 A HN 0.125 nan 8.150 nan 0.000 0.502 259 V N -1.259 118.652 119.914 -0.005 0.000 2.716 259 V HA 0.457 4.577 4.120 0.000 0.000 0.304 259 V C 0.751 176.846 176.094 0.000 0.000 1.053 259 V CA -0.491 61.805 62.300 -0.007 0.000 0.984 259 V CB 0.139 31.955 31.823 -0.012 0.000 1.021 259 V HN 1.448 nan 8.190 nan 0.000 0.467 260 C N 2.473 121.774 119.300 0.003 0.000 3.744 260 C HA -0.127 4.333 4.460 0.000 0.000 0.290 260 C C 0.827 175.820 174.990 0.006 0.000 1.385 260 C CA 0.416 59.438 59.018 0.007 0.000 2.099 260 C CB -3.269 24.477 27.740 0.010 0.000 1.359 260 C HN 0.851 nan 8.230 nan 0.000 0.629 261 V N 0.535 120.453 119.914 0.007 0.000 3.096 261 V HA 0.498 4.618 4.120 0.000 0.000 0.306 261 V C 1.813 177.910 176.094 0.006 0.000 1.088 261 V CA 1.787 64.091 62.300 0.007 0.000 1.129 261 V CB 1.214 33.043 31.823 0.009 0.000 1.014 261 V HN 1.297 nan 8.190 nan 0.000 0.486 262 G N 2.638 111.441 108.800 0.006 0.000 2.320 262 G HA2 -0.309 3.651 3.960 0.000 0.000 0.242 262 G HA3 -0.309 3.651 3.960 0.000 0.000 0.242 262 G C 0.233 175.135 174.900 0.003 0.000 1.033 262 G CA 0.440 45.543 45.100 0.006 0.000 0.620 262 G HN 0.700 nan 8.290 nan 0.000 0.517 263 M N 1.844 121.442 119.600 -0.003 0.000 2.245 263 M HA 0.459 4.939 4.480 0.000 0.000 0.335 263 M C 0.381 176.676 176.300 -0.008 0.000 1.155 263 M CA 0.809 56.101 55.300 -0.013 0.000 1.055 263 M CB 0.167 32.761 32.600 -0.011 0.000 1.670 263 M HN 0.292 nan 8.290 nan 0.000 0.447 264 K N 3.733 124.118 120.400 -0.025 0.000 2.378 264 K HA 0.700 5.020 4.320 0.000 0.000 0.252 264 K C -0.947 175.607 176.600 -0.076 0.000 0.931 264 K CA -0.925 55.352 56.287 -0.016 0.000 0.794 264 K CB 1.633 34.157 32.500 0.041 0.000 1.181 264 K HN 0.804 nan 8.250 nan 0.000 0.425 265 A N 3.420 126.221 122.820 -0.032 0.000 2.498 265 A HA 0.150 4.470 4.320 0.000 0.000 0.239 265 A C 0.252 177.769 177.584 -0.111 0.000 1.068 265 A CA -0.106 51.907 52.037 -0.040 0.000 0.766 265 A CB -0.254 18.753 19.000 0.013 0.000 1.003 265 A HN 0.713 nan 8.150 nan 0.000 0.497 266 I N 1.867 122.362 120.570 -0.124 0.000 2.634 266 I HA 0.290 4.460 4.170 0.000 0.000 0.284 266 I C 1.073 177.238 176.117 0.080 0.000 1.124 266 I CA 0.667 61.874 61.300 -0.155 0.000 1.417 266 I CB 0.979 38.941 38.000 -0.063 0.000 1.396 266 I HN 0.874 nan 8.210 nan 0.000 0.571 267 T N 2.337 117.075 114.554 0.306 0.000 2.841 267 T HA 0.405 4.755 4.350 0.000 0.000 0.296 267 T C 0.954 175.780 174.700 0.211 0.000 1.166 267 T CA -0.914 61.338 62.100 0.254 0.000 1.007 267 T CB 1.183 70.210 68.868 0.265 0.000 1.253 267 T HN 0.406 nan 8.240 nan 0.000 0.511 268 L N 0.551 121.849 121.223 0.126 0.000 1.991 268 L HA -0.267 4.073 4.340 0.000 0.000 0.221 268 L C 3.085 180.036 176.870 0.134 0.000 1.079 268 L CA 2.494 57.396 54.840 0.104 0.000 0.778 268 L CB -0.606 41.487 42.059 0.056 0.000 0.893 268 L HN 0.933 nan 8.230 nan 0.000 0.437 269 Q N -1.052 118.802 119.800 0.090 0.000 2.133 269 Q HA -0.271 4.069 4.340 0.000 0.000 0.208 269 Q C 2.206 178.250 176.000 0.074 0.000 0.991 269 Q CA 1.849 57.706 55.803 0.090 0.000 0.867 269 Q CB -0.066 28.649 28.738 -0.037 0.000 0.911 269 Q HN 0.564 nan 8.270 nan 0.000 0.417 270 H N -0.850 118.282 119.070 0.103 0.000 2.290 270 H HA -0.124 4.432 4.556 0.000 0.000 0.298 270 H C 2.298 177.655 175.328 0.048 0.000 1.087 270 H CA 1.784 57.878 56.048 0.077 0.000 1.291 270 H CB -0.347 29.467 29.762 0.088 0.000 1.369 270 H HN 0.178 nan 8.280 nan 0.000 0.492 271 V N 1.201 121.234 119.914 0.199 0.000 2.332 271 V HA -0.298 3.822 4.120 0.000 0.000 0.248 271 V C 2.365 178.513 176.094 0.090 0.000 1.055 271 V CA 2.060 64.431 62.300 0.118 0.000 1.038 271 V CB -0.868 31.020 31.823 0.107 0.000 0.651 271 V HN 0.383 nan 8.190 nan 0.000 0.450 272 Y N 1.476 121.787 120.300 0.018 0.000 2.070 272 Y HA -0.258 4.292 4.550 0.000 0.000 0.280 272 Y C 2.517 178.404 175.900 -0.021 0.000 1.148 272 Y CA 2.205 60.301 58.100 -0.006 0.000 1.125 272 Y CB -0.517 37.934 38.460 -0.014 0.000 0.975 272 Y HN 0.342 nan 8.280 nan 0.000 0.492 273 E N -0.737 119.256 120.200 -0.345 0.000 2.204 273 E HA -0.195 4.155 4.350 0.000 0.000 0.195 273 E C 2.398 178.802 176.600 -0.326 0.000 0.990 273 E CA 1.118 57.253 56.400 -0.442 0.000 0.821 273 E CB -0.249 29.334 29.700 -0.196 0.000 0.750 273 E HN 0.428 nan 8.360 nan 0.000 0.477 274 S N 0.270 115.848 115.700 -0.204 0.000 2.383 274 S HA -0.060 4.410 4.470 0.000 0.000 0.227 274 S C 1.888 176.384 174.600 -0.172 0.000 1.026 274 S CA 0.599 58.683 58.200 -0.193 0.000 0.981 274 S CB 0.010 63.159 63.200 -0.086 0.000 0.818 274 S HN 0.174 nan 8.310 nan 0.000 0.472 275 L N 0.840 121.970 121.223 -0.156 0.000 2.044 275 L HA 0.020 4.360 4.340 0.000 0.000 0.205 275 L C 2.881 179.653 176.870 -0.163 0.000 1.075 275 L CA 1.335 56.103 54.840 -0.120 0.000 0.747 275 L CB -0.476 41.541 42.059 -0.070 0.000 0.903 275 L HN 0.311 nan 8.230 nan 0.000 0.435 276 R N 0.198 120.528 120.500 -0.283 0.000 2.073 276 R HA -0.174 4.166 4.340 0.000 0.000 0.234 276 R C 1.187 177.367 176.300 -0.201 0.000 1.134 276 R CA 1.971 57.904 56.100 -0.278 0.000 0.952 276 R CB -0.048 29.948 30.300 -0.506 0.000 0.850 276 R HN 0.318 nan 8.270 nan 0.000 0.433 277 D N -0.053 120.211 120.400 -0.226 0.000 2.349 277 D HA 0.054 4.694 4.640 0.000 0.000 0.214 277 D C 0.212 176.420 176.300 -0.153 0.000 1.063 277 D CA 0.138 54.034 54.000 -0.174 0.000 0.847 277 D CB 0.450 41.136 40.800 -0.190 0.000 0.933 277 D HN 0.174 nan 8.370 nan 0.000 0.513 278 M N 0.506 120.016 119.600 -0.149 0.000 2.249 278 M HA -0.235 4.245 4.480 0.000 0.000 0.198 278 M C -0.348 175.865 176.300 -0.146 0.000 0.394 278 M CA 0.768 56.000 55.300 -0.112 0.000 0.427 278 M CB -1.906 30.651 32.600 -0.071 0.000 1.307 278 M HN -0.005 nan 8.290 nan 0.000 0.924 279 K N 0.329 120.574 120.400 -0.258 0.000 2.249 279 K HA 0.367 4.687 4.320 0.000 0.000 0.280 279 K C -0.013 176.351 176.600 -0.393 0.000 1.033 279 K CA -0.460 55.531 56.287 -0.494 0.000 0.946 279 K CB 0.536 32.486 32.500 -0.917 0.000 1.005 279 K HN 0.328 nan 8.250 nan 0.000 0.469 280 Y N -0.270 120.038 120.300 0.013 0.000 2.944 280 Y HA -0.275 4.275 4.550 0.000 0.000 0.136 280 Y C 0.215 176.121 175.900 0.011 0.000 1.830 280 Y CA -0.238 57.871 58.100 0.015 0.000 0.957 280 Y CB -1.141 37.332 38.460 0.022 0.000 1.558 280 Y HN 0.646 nan 8.280 nan 0.000 0.345 281 E N 1.620 121.903 120.200 0.137 0.000 2.313 281 E HA 0.456 4.806 4.350 0.000 0.000 0.276 281 E C -0.634 176.004 176.600 0.064 0.000 1.031 281 E CA -0.635 55.809 56.400 0.074 0.000 0.857 281 E CB 1.058 30.785 29.700 0.045 0.000 1.040 281 E HN 0.243 nan 8.360 nan 0.000 0.408 282 V N 4.942 124.879 119.914 0.038 0.000 2.406 282 V HA 0.235 4.355 4.120 0.000 0.000 0.272 282 V C 0.280 176.376 176.094 0.003 0.000 1.043 282 V CA -0.230 62.076 62.300 0.011 0.000 0.915 282 V CB 0.880 32.690 31.823 -0.022 0.000 0.988 282 V HN 0.838 nan 8.190 nan 0.000 0.466 283 T N 2.278 116.835 114.554 0.005 0.000 2.887 283 T HA 0.836 5.186 4.350 0.000 0.000 0.288 283 T C -0.940 173.759 174.700 -0.001 0.000 1.021 283 T CA -0.759 61.343 62.100 0.003 0.000 1.000 283 T CB 1.966 70.841 68.868 0.011 0.000 1.034 283 T HN 0.289 nan 8.240 nan 0.000 0.467 284 V N 2.821 122.734 119.914 -0.002 0.000 2.668 284 V HA 0.418 4.538 4.120 0.000 0.000 0.304 284 V C -2.584 173.512 176.094 0.002 0.000 1.071 284 V CA -1.954 60.345 62.300 -0.001 0.000 0.894 284 V CB 1.785 33.603 31.823 -0.007 0.000 1.008 284 V HN 0.853 nan 8.190 nan 0.000 0.425 285 P HA -0.055 nan 4.420 nan 0.000 0.249 285 P C 1.033 178.336 177.300 0.005 0.000 1.140 285 P CA 0.660 63.765 63.100 0.008 0.000 0.803 285 P CB 0.414 32.122 31.700 0.013 0.000 0.745 286 E N 3.240 123.442 120.200 0.003 0.000 2.136 286 E HA -0.335 4.015 4.350 0.000 0.000 0.208 286 E C 1.252 177.851 176.600 -0.001 0.000 1.035 286 E CA 1.696 58.096 56.400 0.000 0.000 0.838 286 E CB 0.069 29.769 29.700 0.000 0.000 0.748 286 E HN 0.538 nan 8.360 nan 0.000 0.459 287 E N 0.164 120.365 120.200 0.002 0.000 2.013 287 E HA -0.236 4.114 4.350 0.000 0.000 0.202 287 E C 2.310 178.910 176.600 -0.001 0.000 1.018 287 E CA 1.692 58.092 56.400 0.000 0.000 0.834 287 E CB -0.305 29.398 29.700 0.005 0.000 0.770 287 E HN 0.406 nan 8.360 nan 0.000 0.459 288 I N 0.995 121.570 120.570 0.008 0.000 2.335 288 I HA -0.307 3.863 4.170 0.000 0.000 0.251 288 I C 2.525 178.645 176.117 0.005 0.000 1.129 288 I CA 0.879 62.188 61.300 0.014 0.000 1.402 288 I CB -0.341 37.676 38.000 0.029 0.000 1.069 288 I HN 0.135 nan 8.210 nan 0.000 0.424 289 A N 0.439 123.260 122.820 0.001 0.000 1.858 289 A HA -0.200 4.120 4.320 0.000 0.000 0.216 289 A C 2.199 179.777 177.584 -0.010 0.000 1.190 289 A CA 1.501 53.535 52.037 -0.005 0.000 0.617 289 A CB -0.433 18.563 19.000 -0.006 0.000 0.827 289 A HN 0.310 nan 8.150 nan 0.000 0.443 290 E N 0.174 120.367 120.200 -0.012 0.000 2.204 290 E HA -0.123 4.227 4.350 0.000 0.000 0.194 290 E C 1.905 178.491 176.600 -0.022 0.000 0.989 290 E CA 0.982 57.373 56.400 -0.015 0.000 0.824 290 E CB -0.215 29.476 29.700 -0.014 0.000 0.756 290 E HN 0.658 nan 8.360 nan 0.000 0.477 291 K N 0.460 120.844 120.400 -0.027 0.000 2.007 291 K HA 0.031 4.351 4.320 0.000 0.000 0.206 291 K C 2.191 178.771 176.600 -0.035 0.000 1.047 291 K CA 0.979 57.239 56.287 -0.045 0.000 0.937 291 K CB -0.143 32.316 32.500 -0.068 0.000 0.718 291 K HN 0.019 nan 8.250 nan 0.000 0.438 292 A N 1.885 124.695 122.820 -0.016 0.000 1.978 292 A HA -0.221 4.099 4.320 0.000 0.000 0.220 292 A C 2.088 179.669 177.584 -0.005 0.000 1.170 292 A CA 1.573 53.609 52.037 -0.002 0.000 0.636 292 A CB -0.562 18.444 19.000 0.009 0.000 0.810 292 A HN 0.269 nan 8.150 nan 0.000 0.448 293 R N 0.114 120.607 120.500 -0.011 0.000 2.117 293 R HA -0.211 4.129 4.340 0.000 0.000 0.243 293 R C 1.999 178.294 176.300 -0.009 0.000 1.143 293 R CA 2.014 58.107 56.100 -0.011 0.000 0.968 293 R CB -0.268 30.024 30.300 -0.013 0.000 0.863 293 R HN 0.594 nan 8.270 nan 0.000 0.444 294 K N 0.021 120.414 120.400 -0.012 0.000 2.020 294 K HA -0.168 4.152 4.320 0.000 0.000 0.212 294 K C 2.173 178.772 176.600 -0.001 0.000 1.050 294 K CA 1.780 58.061 56.287 -0.010 0.000 0.929 294 K CB -0.343 32.147 32.500 -0.017 0.000 0.714 294 K HN 0.244 nan 8.250 nan 0.000 0.443 295 A N 1.357 124.179 122.820 0.004 0.000 1.948 295 A HA -0.184 4.136 4.320 0.000 0.000 0.220 295 A C 2.173 179.768 177.584 0.017 0.000 1.177 295 A CA 1.543 53.590 52.037 0.016 0.000 0.636 295 A CB -0.705 18.312 19.000 0.027 0.000 0.815 295 A HN 0.236 nan 8.150 nan 0.000 0.449 296 I N -0.682 119.893 120.570 0.010 0.000 2.286 296 I HA -0.207 3.963 4.170 0.000 0.000 0.245 296 I C 2.449 178.570 176.117 0.007 0.000 1.104 296 I CA 1.339 62.644 61.300 0.008 0.000 1.397 296 I CB -0.467 37.532 38.000 -0.002 0.000 1.072 296 I HN 0.405 nan 8.210 nan 0.000 0.417 297 E N 0.659 120.860 120.200 0.002 0.000 2.110 297 E HA -0.262 4.088 4.350 0.000 0.000 0.193 297 E C 2.232 178.835 176.600 0.005 0.000 0.988 297 E CA 0.941 57.342 56.400 0.001 0.000 0.804 297 E CB -0.182 29.517 29.700 -0.002 0.000 0.745 297 E HN 0.369 nan 8.360 nan 0.000 0.458 298 R N 0.960 121.464 120.500 0.007 0.000 2.081 298 R HA -0.104 4.236 4.340 0.000 0.000 0.235 298 R C 2.393 178.701 176.300 0.014 0.000 1.131 298 R CA 1.294 57.400 56.100 0.009 0.000 0.960 298 R CB -0.168 30.138 30.300 0.011 0.000 0.856 298 R HN 0.157 nan 8.270 nan 0.000 0.436 299 M N 0.324 119.936 119.600 0.019 0.000 2.213 299 M HA -0.171 4.309 4.480 0.000 0.000 0.263 299 M C 1.597 177.910 176.300 0.022 0.000 1.062 299 M CA 1.615 56.930 55.300 0.025 0.000 1.105 299 M CB 0.043 32.663 32.600 0.033 0.000 1.385 299 M HN 0.267 nan 8.290 nan 0.000 0.417 300 L N -0.221 121.011 121.223 0.016 0.000 2.156 300 L HA -0.154 4.186 4.340 0.000 0.000 0.208 300 L C 2.205 179.082 176.870 0.012 0.000 1.095 300 L CA 0.826 55.674 54.840 0.013 0.000 0.770 300 L CB -0.524 41.539 42.059 0.006 0.000 0.914 300 L HN 0.216 nan 8.230 nan 0.000 0.439 301 E N 0.110 120.316 120.200 0.010 0.000 2.028 301 E HA -0.151 4.199 4.350 0.000 0.000 0.191 301 E C 2.203 178.809 176.600 0.010 0.000 0.988 301 E CA 1.440 57.845 56.400 0.008 0.000 0.799 301 E CB -0.174 29.530 29.700 0.006 0.000 0.755 301 E HN 0.352 nan 8.360 nan 0.000 0.447 302 M N -0.275 119.331 119.600 0.011 0.000 2.476 302 M HA 0.021 4.501 4.480 0.000 0.000 0.262 302 M C 0.677 176.985 176.300 0.015 0.000 1.079 302 M CA 0.343 55.650 55.300 0.011 0.000 1.104 302 M CB 0.251 32.856 32.600 0.009 0.000 1.409 302 M HN -0.148 nan 8.290 nan 0.000 0.467 303 S N 0.000 115.711 115.700 0.019 0.000 2.498 303 S HA 0.000 4.470 4.470 0.000 0.000 0.327 303 S CA 0.000 58.215 58.200 0.025 0.000 1.107 303 S CB 0.000 63.220 63.200 0.033 0.000 0.593 303 S HN 0.000 nan 8.310 nan 0.000 0.517