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 2g50_1_B DATA FIRST_RESID 11 DATA SEQUENCE FIQTQQLHAA MADTFLEHKC RLDIDSAPIT ARNTGIICTI GPASRSVETL DATA SEQUENCE KEMIKSGMNV ARMNFSHGTH EYHAETIKNV RTATESFASD PILYRPVAVA DATA SEQUENCE LDTKGPEIRT GLXXXXXXAE VELKKGATLK ITLDNAYMEK CDENILWLDY DATA SEQUENCE KNICKVVDVG SKVYVDDGLI SLQVKQKXXX FLVTEVENGG FLGSKKGVNL DATA SEQUENCE PGAAVDLPAV SEKDIQDLKF GVEQDVDMVF ASFIRKAADV HEVRKILGEK DATA SEQUENCE GKNIKIISKI ENHEGVRRFD EILEASDGIM VARGDLGIEI PAEKVFLAQK DATA SEQUENCE MIIGRCNRAG KPVICATQML ESMIKKPRPT RAEGSDVANA VLDGADCIML DATA SEQUENCE SGETAKGDYP LEAVRMQHLI AREAEAAMFH RKLFEELARA SSQSTDLMEA DATA SEQUENCE MAMGSVEASY KCLAAALIVL TESGRSAHQV ARYRPRAPII AVTRNHQTAR DATA SEQUENCE QAHLYRGIFP VVCKDPVQEA WAEDVDLRVN LAMNVGKARG FFKKGDVVIV DATA SEQUENCE LTGWRPGSGF TNTMRVVPVP 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.773 175.800 -0.046 0.000 0.967 11 F CA 0.000 57.980 58.000 -0.033 0.000 1.383 11 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 12 I N 6.038 126.101 120.570 -0.844 0.000 2.321 12 I HA 0.282 4.446 4.170 -0.010 0.000 0.291 12 I C -0.132 175.350 176.117 -1.058 0.000 0.998 12 I CA -0.541 60.340 61.300 -0.698 0.000 1.227 12 I CB 1.549 39.322 38.000 -0.379 0.000 1.368 12 I HN 0.536 nan 8.210 nan 0.000 0.466 13 Q N 4.711 124.145 119.800 -0.610 0.000 2.286 13 Q HA 0.091 4.425 4.340 -0.010 0.000 0.290 13 Q C 0.493 176.375 176.000 -0.198 0.000 1.049 13 Q CA -0.034 55.595 55.803 -0.290 0.000 0.923 13 Q CB 0.453 29.186 28.738 -0.009 0.000 1.183 13 Q HN 0.709 nan 8.270 nan 0.000 0.383 14 T N -0.358 114.139 114.554 -0.095 0.000 2.766 14 T HA -0.006 4.338 4.350 -0.010 0.000 0.295 14 T C 0.559 175.257 174.700 -0.004 0.000 1.024 14 T CA -0.559 61.517 62.100 -0.040 0.000 1.018 14 T CB 0.886 69.769 68.868 0.025 0.000 1.002 14 T HN 0.827 nan 8.240 nan 0.000 0.532 15 Q N 0.160 119.961 119.800 0.001 0.000 2.481 15 Q HA -0.249 4.085 4.340 -0.010 0.000 0.272 15 Q C -0.264 175.756 176.000 0.034 0.000 1.157 15 Q CA 0.699 56.515 55.803 0.022 0.000 0.935 15 Q CB -1.250 27.506 28.738 0.031 0.000 1.338 15 Q HN 0.803 nan 8.270 nan 0.000 0.494 16 Q N -2.218 117.585 119.800 0.006 0.000 2.435 16 Q HA -0.249 4.085 4.340 -0.010 0.000 0.286 16 Q C 0.523 176.541 176.000 0.030 0.000 1.229 16 Q CA 1.538 57.337 55.803 -0.006 0.000 0.884 16 Q CB -1.839 26.887 28.738 -0.021 0.000 1.245 16 Q HN 0.708 nan 8.270 nan 0.000 0.488 17 L N -1.261 119.992 121.223 0.049 0.000 2.291 17 L HA -0.141 4.193 4.340 -0.010 0.000 0.214 17 L C 2.240 179.172 176.870 0.104 0.000 1.120 17 L CA 1.140 56.026 54.840 0.077 0.000 0.799 17 L CB -0.308 41.798 42.059 0.080 0.000 0.925 17 L HN 0.337 nan 8.230 nan 0.000 0.446 18 H N 0.517 119.574 119.070 -0.022 0.000 2.326 18 H HA -0.113 4.439 4.556 -0.005 0.000 0.301 18 H C 2.152 177.448 175.328 -0.052 0.000 1.081 18 H CA 1.541 57.570 56.048 -0.032 0.000 1.334 18 H CB 0.049 29.776 29.762 -0.059 0.000 1.385 18 H HN 0.229 nan 8.280 nan 0.000 0.504 19 A N 0.801 123.508 122.820 -0.188 0.000 1.972 19 A HA -0.061 4.253 4.320 -0.010 0.000 0.219 19 A C 2.599 180.124 177.584 -0.098 0.000 1.169 19 A CA 1.640 53.472 52.037 -0.342 0.000 0.635 19 A CB -1.242 17.422 19.000 -0.561 0.000 0.810 19 A HN 0.611 nan 8.150 nan 0.000 0.446 20 A N -1.147 121.701 122.820 0.045 0.000 2.019 20 A HA -0.084 4.230 4.320 -0.010 0.000 0.219 20 A C 1.923 179.611 177.584 0.174 0.000 1.164 20 A CA 1.742 53.885 52.037 0.177 0.000 0.644 20 A CB -0.368 18.722 19.000 0.150 0.000 0.805 20 A HN 0.416 nan 8.150 nan 0.000 0.449 21 M N -0.289 119.354 119.600 0.071 0.000 2.561 21 M HA 0.249 4.723 4.480 -0.010 0.000 0.238 21 M C 1.041 177.381 176.300 0.066 0.000 1.131 21 M CA -0.099 55.248 55.300 0.077 0.000 1.046 21 M CB -1.434 31.201 32.600 0.060 0.000 1.532 21 M HN 0.391 nan 8.290 nan 0.000 0.497 22 A N 0.823 123.657 122.820 0.023 0.000 2.466 22 A HA 0.060 4.374 4.320 -0.010 0.000 0.238 22 A C 0.950 178.674 177.584 0.233 0.000 1.074 22 A CA 0.066 52.111 52.037 0.014 0.000 0.774 22 A CB 0.336 19.241 19.000 -0.159 0.000 1.015 22 A HN 0.296 nan 8.150 nan 0.000 0.498 23 D N -0.493 120.008 120.400 0.169 0.000 2.240 23 D HA 0.034 4.668 4.640 -0.010 0.000 0.206 23 D C 0.962 177.422 176.300 0.265 0.000 0.963 23 D CA 1.911 56.026 54.000 0.192 0.000 0.863 23 D CB 0.114 40.975 40.800 0.103 0.000 0.973 23 D HN 0.761 nan 8.370 nan 0.000 0.501 24 T N -2.952 111.760 114.554 0.264 0.000 2.924 24 T HA 0.251 4.595 4.350 -0.010 0.000 0.291 24 T C 0.715 175.666 174.700 0.419 0.000 1.045 24 T CA -0.843 61.432 62.100 0.292 0.000 1.015 24 T CB 1.562 70.525 68.868 0.158 0.000 1.103 24 T HN -0.185 nan 8.240 nan 0.000 0.496 25 F N 1.086 121.220 119.950 0.307 0.000 2.171 25 F HA 0.039 4.556 4.527 -0.017 0.000 0.300 25 F C 1.839 177.698 175.800 0.099 0.000 1.090 25 F CA 0.975 59.132 58.000 0.261 0.000 1.293 25 F CB -0.582 38.546 39.000 0.212 0.000 1.013 25 F HN 0.543 nan 8.300 nan 0.000 0.486 26 L N 0.764 121.998 121.223 0.017 0.000 2.012 26 L HA -0.197 4.137 4.340 -0.010 0.000 0.210 26 L C 2.307 179.078 176.870 -0.165 0.000 1.073 26 L CA 2.414 57.184 54.840 -0.116 0.000 0.748 26 L CB -1.209 40.843 42.059 -0.013 0.000 0.891 26 L HN 0.228 nan 8.230 nan 0.000 0.431 27 E N -1.415 118.728 120.200 -0.094 0.000 2.106 27 E HA -0.288 4.056 4.350 -0.010 0.000 0.192 27 E C 2.224 178.680 176.600 -0.239 0.000 0.984 27 E CA 1.511 57.832 56.400 -0.131 0.000 0.806 27 E CB -0.303 29.354 29.700 -0.073 0.000 0.750 27 E HN 0.724 nan 8.360 nan 0.000 0.458 28 H N 0.455 119.263 119.070 -0.436 0.000 2.319 28 H HA -0.062 4.492 4.556 -0.004 0.000 0.299 28 H C 1.752 176.776 175.328 -0.507 0.000 1.092 28 H CA 2.395 58.055 56.048 -0.647 0.000 1.302 28 H CB 0.125 29.209 29.762 -1.129 0.000 1.373 28 H HN 0.054 nan 8.280 nan 0.000 0.497 29 K N -0.549 119.534 120.400 -0.529 0.000 2.020 29 K HA -0.162 4.152 4.320 -0.010 0.000 0.212 29 K C 2.470 178.865 176.600 -0.341 0.000 1.050 29 K CA 1.598 57.599 56.287 -0.476 0.000 0.929 29 K CB -0.463 31.750 32.500 -0.479 0.000 0.714 29 K HN 0.346 nan 8.250 nan 0.000 0.443 30 C N 0.583 119.718 119.300 -0.275 0.000 2.419 30 C HA -0.036 4.418 4.460 -0.010 0.000 0.283 30 C C 2.193 177.072 174.990 -0.184 0.000 1.373 30 C CA 0.517 59.421 59.018 -0.191 0.000 1.781 30 C CB -0.966 26.688 27.740 -0.143 0.000 1.886 30 C HN 0.360 nan 8.230 nan 0.000 0.520 31 R N -0.211 120.132 120.500 -0.261 0.000 2.334 31 R HA 0.236 4.570 4.340 -0.010 0.000 0.216 31 R C 0.166 176.339 176.300 -0.211 0.000 0.905 31 R CA -0.119 55.849 56.100 -0.221 0.000 1.064 31 R CB 0.005 30.081 30.300 -0.372 0.000 1.046 31 R HN 0.472 nan 8.270 nan 0.000 0.508 32 L N 1.939 122.997 121.223 -0.276 0.000 2.499 32 L HA 0.008 4.342 4.340 -0.010 0.000 0.273 32 L C -0.085 176.702 176.870 -0.139 0.000 1.195 32 L CA 0.389 55.088 54.840 -0.235 0.000 0.882 32 L CB 0.204 42.114 42.059 -0.247 0.000 1.133 32 L HN -0.048 nan 8.230 nan 0.000 0.483 33 D N 3.174 123.508 120.400 -0.110 0.000 2.620 33 D HA 0.203 4.837 4.640 -0.010 0.000 0.252 33 D C 0.720 176.975 176.300 -0.076 0.000 1.207 33 D CA -0.570 53.380 54.000 -0.083 0.000 0.884 33 D CB 1.466 42.222 40.800 -0.073 0.000 1.262 33 D HN 0.457 nan 8.370 nan 0.000 0.552 34 I N -0.019 120.511 120.570 -0.067 0.000 2.700 34 I HA -0.011 4.153 4.170 -0.010 0.000 0.261 34 I C 0.309 176.392 176.117 -0.057 0.000 1.219 34 I CA 0.899 62.165 61.300 -0.057 0.000 1.463 34 I CB 0.189 38.159 38.000 -0.049 0.000 1.092 34 I HN 0.040 nan 8.210 nan 0.000 0.452 35 D N 1.083 121.442 120.400 -0.067 0.000 2.340 35 D HA 0.090 4.724 4.640 -0.010 0.000 0.217 35 D C 0.558 176.801 176.300 -0.096 0.000 1.081 35 D CA 0.317 54.272 54.000 -0.075 0.000 0.842 35 D CB 0.505 41.258 40.800 -0.078 0.000 0.934 35 D HN 0.241 nan 8.370 nan 0.000 0.511 36 S N 0.835 116.481 115.700 -0.091 0.000 2.399 36 S HA 0.497 4.961 4.470 -0.010 0.000 0.301 36 S C 0.041 174.602 174.600 -0.065 0.000 1.093 36 S CA -0.658 57.484 58.200 -0.097 0.000 1.077 36 S CB 0.348 63.497 63.200 -0.085 0.000 0.980 36 S HN 0.183 nan 8.310 nan 0.000 0.494 37 A N 7.547 130.331 122.820 -0.061 0.000 2.440 37 A HA 0.568 4.882 4.320 -0.010 0.000 0.251 37 A C -2.076 175.498 177.584 -0.016 0.000 1.089 37 A CA -1.216 50.802 52.037 -0.031 0.000 0.779 37 A CB -0.103 18.885 19.000 -0.019 0.000 1.022 37 A HN 0.686 nan 8.150 nan 0.000 0.492 38 P HA 0.332 nan 4.420 nan 0.000 0.275 38 P C 0.065 177.367 177.300 0.004 0.000 1.266 38 P CA -0.323 62.774 63.100 -0.005 0.000 0.793 38 P CB 0.416 32.106 31.700 -0.017 0.000 1.074 39 I N -2.784 117.786 120.570 0.001 0.000 3.079 39 I HA 0.183 4.347 4.170 -0.010 0.000 0.295 39 I C 1.219 177.342 176.117 0.009 0.000 1.094 39 I CA -0.432 60.871 61.300 0.006 0.000 1.295 39 I CB -0.474 37.518 38.000 -0.014 0.000 1.443 39 I HN 0.159 nan 8.210 nan 0.000 0.607 40 T N 2.177 116.757 114.554 0.043 0.000 2.708 40 T HA -0.011 4.333 4.350 -0.010 0.000 0.266 40 T C 1.066 175.817 174.700 0.084 0.000 1.037 40 T CA 1.322 63.484 62.100 0.102 0.000 1.146 40 T CB -0.339 68.638 68.868 0.182 0.000 0.865 40 T HN 0.768 nan 8.240 nan 0.000 0.435 41 A N 2.267 125.025 122.820 -0.105 0.000 2.477 41 A HA 0.385 4.699 4.320 -0.010 0.000 0.246 41 A C 0.595 178.102 177.584 -0.129 0.000 1.078 41 A CA -0.179 51.658 52.037 -0.334 0.000 0.770 41 A CB 0.113 18.530 19.000 -0.972 0.000 1.011 41 A HN 0.260 nan 8.150 nan 0.000 0.494 42 R N 2.719 123.219 120.500 -0.001 0.000 2.310 42 R HA 0.231 4.565 4.340 -0.010 0.000 0.324 42 R C -0.306 176.040 176.300 0.077 0.000 0.955 42 R CA -0.252 55.853 56.100 0.009 0.000 0.830 42 R CB 0.527 30.817 30.300 -0.016 0.000 1.154 42 R HN 0.954 nan 8.270 nan 0.000 0.458 43 N N 0.810 119.541 118.700 0.052 0.000 2.395 43 N HA -0.018 4.716 4.740 -0.010 0.000 0.175 43 N C -0.356 175.225 175.510 0.118 0.000 1.029 43 N CA 0.520 53.627 53.050 0.095 0.000 0.897 43 N CB 0.377 38.914 38.487 0.084 0.000 0.991 43 N HN 0.441 nan 8.380 nan 0.000 0.441 44 T N 0.923 115.530 114.554 0.088 0.000 2.779 44 T HA 0.226 4.570 4.350 -0.010 0.000 0.296 44 T C 0.673 175.425 174.700 0.086 0.000 0.938 44 T CA -0.536 61.610 62.100 0.076 0.000 1.119 44 T CB 1.146 70.042 68.868 0.047 0.000 0.891 44 T HN 0.132 nan 8.240 nan 0.000 0.526 45 G N 2.824 111.676 108.800 0.086 0.000 2.432 45 G HA2 0.429 4.383 3.960 -0.010 0.000 0.239 45 G HA3 0.429 4.383 3.960 -0.010 0.000 0.239 45 G C -0.344 174.578 174.900 0.037 0.000 1.291 45 G CA -0.479 44.664 45.100 0.073 0.000 0.863 45 G HN 0.765 nan 8.290 nan 0.000 0.560 46 I N 1.864 122.440 120.570 0.009 0.000 2.389 46 I HA 0.314 4.478 4.170 -0.010 0.000 0.288 46 I C -0.204 175.911 176.117 -0.004 0.000 0.999 46 I CA -0.435 60.871 61.300 0.011 0.000 1.129 46 I CB 1.731 39.747 38.000 0.025 0.000 1.288 46 I HN 0.220 nan 8.210 nan 0.000 0.444 47 I N 5.748 126.334 120.570 0.027 0.000 2.378 47 I HA 0.378 4.542 4.170 -0.010 0.000 0.291 47 I C -0.704 175.453 176.117 0.066 0.000 0.992 47 I CA -0.409 60.928 61.300 0.063 0.000 1.154 47 I CB 1.516 39.585 38.000 0.114 0.000 1.315 47 I HN 0.511 nan 8.210 nan 0.000 0.448 48 C N 3.869 123.209 119.300 0.066 0.000 2.379 48 C HA 0.431 4.885 4.460 -0.010 0.000 0.323 48 C C 0.571 175.614 174.990 0.088 0.000 1.262 48 C CA -0.578 58.479 59.018 0.066 0.000 1.581 48 C CB 1.291 29.057 27.740 0.044 0.000 2.221 48 C HN 0.676 nan 8.230 nan 0.000 0.497 49 T N 5.118 119.731 114.554 0.099 0.000 2.794 49 T HA 0.325 4.669 4.350 -0.010 0.000 0.296 49 T C 0.221 174.984 174.700 0.105 0.000 0.949 49 T CA -0.054 62.116 62.100 0.118 0.000 1.101 49 T CB 0.056 69.000 68.868 0.126 0.000 0.905 49 T HN 0.355 nan 8.240 nan 0.000 0.516 50 I N 3.095 123.734 120.570 0.114 0.000 2.385 50 I HA 0.675 4.839 4.170 -0.010 0.000 0.294 50 I C 0.913 177.109 176.117 0.133 0.000 0.988 50 I CA -0.249 61.111 61.300 0.100 0.000 1.265 50 I CB 0.734 38.781 38.000 0.078 0.000 1.388 50 I HN 0.824 nan 8.210 nan 0.000 0.480 51 G N 6.520 115.389 108.800 0.114 0.000 2.753 51 G HA2 0.438 4.392 3.960 -0.010 0.000 0.303 51 G HA3 0.438 4.392 3.960 -0.010 0.000 0.303 51 G C -2.527 172.441 174.900 0.113 0.000 1.242 51 G CA -0.260 44.931 45.100 0.152 0.000 0.810 51 G HN 0.272 nan 8.290 nan 0.000 0.515 52 P HA -0.049 nan 4.420 nan 0.000 0.218 52 P C 1.685 179.008 177.300 0.038 0.000 1.148 52 P CA 2.093 65.237 63.100 0.073 0.000 0.822 52 P CB 0.042 31.768 31.700 0.044 0.000 0.784 53 A N 0.015 122.853 122.820 0.030 0.000 2.119 53 A HA -0.002 4.312 4.320 -0.010 0.000 0.216 53 A C 1.936 179.530 177.584 0.016 0.000 1.152 53 A CA 1.616 53.660 52.037 0.011 0.000 0.708 53 A CB -0.713 18.290 19.000 0.005 0.000 0.805 53 A HN 0.383 nan 8.150 nan 0.000 0.460 54 S N -1.379 114.339 115.700 0.030 0.000 2.787 54 S HA 0.097 4.561 4.470 -0.010 0.000 0.255 54 S C 1.270 175.886 174.600 0.025 0.000 1.051 54 S CA 0.099 58.317 58.200 0.030 0.000 1.124 54 S CB -0.181 63.043 63.200 0.040 0.000 1.104 54 S HN 0.720 nan 8.310 nan 0.000 0.623 55 R N 2.022 122.533 120.500 0.018 0.000 2.300 55 R HA 0.218 4.552 4.340 -0.010 0.000 0.199 55 R C 0.600 176.893 176.300 -0.011 0.000 0.920 55 R CA 0.504 56.601 56.100 -0.005 0.000 1.046 55 R CB -0.349 29.927 30.300 -0.039 0.000 0.984 55 R HN 0.375 nan 8.270 nan 0.000 0.493 56 S N 0.005 115.705 115.700 0.001 0.000 2.576 56 S HA 0.086 4.550 4.470 -0.010 0.000 0.276 56 S C 1.428 176.033 174.600 0.007 0.000 1.339 56 S CA -0.705 57.495 58.200 0.000 0.000 1.039 56 S CB 1.819 65.021 63.200 0.002 0.000 0.902 56 S HN -0.017 nan 8.310 nan 0.000 0.516 57 V N 2.292 122.209 119.914 0.004 0.000 2.332 57 V HA -0.195 3.919 4.120 -0.010 0.000 0.248 57 V C 2.758 178.862 176.094 0.016 0.000 1.055 57 V CA 2.412 64.718 62.300 0.010 0.000 1.038 57 V CB -1.234 30.590 31.823 0.000 0.000 0.651 57 V HN 1.071 nan 8.190 nan 0.000 0.450 58 E N -0.060 120.145 120.200 0.009 0.000 2.058 58 E HA -0.243 4.101 4.350 -0.010 0.000 0.194 58 E C 2.226 178.843 176.600 0.028 0.000 0.997 58 E CA 2.054 58.461 56.400 0.012 0.000 0.801 58 E CB -0.161 29.542 29.700 0.005 0.000 0.746 58 E HN 0.632 nan 8.360 nan 0.000 0.450 59 T N 1.222 115.791 114.554 0.025 0.000 2.777 59 T HA -0.096 4.248 4.350 -0.010 0.000 0.266 59 T C 1.902 176.628 174.700 0.043 0.000 1.040 59 T CA 0.989 63.107 62.100 0.030 0.000 1.141 59 T CB -0.165 68.716 68.868 0.021 0.000 0.868 59 T HN 0.135 nan 8.240 nan 0.000 0.444 60 L N 0.489 121.739 121.223 0.045 0.000 2.083 60 L HA -0.119 4.215 4.340 -0.010 0.000 0.209 60 L C 2.624 179.553 176.870 0.098 0.000 1.083 60 L CA 1.380 56.254 54.840 0.058 0.000 0.752 60 L CB -0.443 41.647 42.059 0.052 0.000 0.899 60 L HN 0.217 nan 8.230 nan 0.000 0.433 61 K N -0.303 120.173 120.400 0.126 0.000 2.032 61 K HA -0.189 4.125 4.320 -0.010 0.000 0.209 61 K C 2.059 178.791 176.600 0.219 0.000 1.048 61 K CA 1.357 57.789 56.287 0.242 0.000 0.927 61 K CB -0.119 32.466 32.500 0.142 0.000 0.712 61 K HN 0.238 nan 8.250 nan 0.000 0.441 62 E N 0.489 120.762 120.200 0.121 0.000 2.150 62 E HA -0.125 4.219 4.350 -0.010 0.000 0.193 62 E C 1.968 178.592 176.600 0.040 0.000 0.985 62 E CA 1.074 57.522 56.400 0.080 0.000 0.814 62 E CB -0.089 29.646 29.700 0.057 0.000 0.752 62 E HN 0.401 nan 8.360 nan 0.000 0.466 63 M N 0.060 119.682 119.600 0.036 0.000 2.175 63 M HA -0.095 4.379 4.480 -0.010 0.000 0.264 63 M C 2.325 178.606 176.300 -0.033 0.000 1.063 63 M CA 1.133 56.437 55.300 0.008 0.000 1.119 63 M CB -0.245 32.365 32.600 0.017 0.000 1.377 63 M HN 0.041 nan 8.290 nan 0.000 0.415 64 I N 0.210 120.757 120.570 -0.038 0.000 2.179 64 I HA -0.316 3.848 4.170 -0.010 0.000 0.242 64 I C 2.280 178.269 176.117 -0.213 0.000 1.088 64 I CA 1.464 62.675 61.300 -0.148 0.000 1.357 64 I CB -0.433 37.455 38.000 -0.187 0.000 1.051 64 I HN 0.255 nan 8.210 nan 0.000 0.409 65 K N 0.316 120.624 120.400 -0.154 0.000 2.152 65 K HA -0.119 4.195 4.320 -0.010 0.000 0.206 65 K C 2.147 178.670 176.600 -0.128 0.000 1.048 65 K CA 1.553 57.755 56.287 -0.141 0.000 0.933 65 K CB -0.176 32.312 32.500 -0.019 0.000 0.721 65 K HN 0.190 nan 8.250 nan 0.000 0.447 66 S N -0.910 114.732 115.700 -0.097 0.000 2.489 66 S HA 0.035 4.500 4.470 -0.010 0.000 0.228 66 S C 1.213 175.720 174.600 -0.154 0.000 0.995 66 S CA 0.889 59.025 58.200 -0.106 0.000 0.934 66 S CB 0.622 63.797 63.200 -0.040 0.000 0.771 66 S HN 0.630 nan 8.310 nan 0.000 0.522 67 G N 0.882 109.601 108.800 -0.136 0.000 2.370 67 G HA2 -0.158 3.796 3.960 -0.010 0.000 0.174 67 G HA3 -0.158 3.796 3.960 -0.010 0.000 0.174 67 G C 0.073 174.922 174.900 -0.085 0.000 1.002 67 G CA -0.261 44.771 45.100 -0.113 0.000 0.730 67 G HN 0.380 nan 8.290 nan 0.000 0.497 68 M N 1.192 120.738 119.600 -0.089 0.000 2.260 68 M HA 0.293 4.767 4.480 -0.010 0.000 0.348 68 M C 0.975 177.164 176.300 -0.184 0.000 1.342 68 M CA 1.112 56.356 55.300 -0.093 0.000 1.040 68 M CB 0.124 32.688 32.600 -0.060 0.000 1.810 68 M HN 0.250 nan 8.290 nan 0.000 0.453 69 N N 2.522 121.078 118.700 -0.239 0.000 2.460 69 N HA 0.191 4.925 4.740 -0.010 0.000 0.193 69 N C -1.080 174.207 175.510 -0.373 0.000 1.080 69 N CA -0.198 52.527 53.050 -0.543 0.000 0.869 69 N CB 1.017 39.053 38.487 -0.753 0.000 1.201 69 N HN 0.403 nan 8.380 nan 0.000 0.457 70 V N 0.865 120.694 119.914 -0.142 0.000 2.686 70 V HA 0.670 4.784 4.120 -0.010 0.000 0.306 70 V C -0.991 175.112 176.094 0.015 0.000 1.065 70 V CA -1.190 61.099 62.300 -0.017 0.000 0.894 70 V CB 1.640 33.509 31.823 0.077 0.000 1.004 70 V HN 0.091 nan 8.190 nan 0.000 0.424 71 A N 4.665 127.496 122.820 0.018 0.000 2.252 71 A HA 0.709 5.023 4.320 -0.010 0.000 0.309 71 A C 0.032 177.638 177.584 0.037 0.000 1.285 71 A CA -0.475 51.583 52.037 0.035 0.000 0.900 71 A CB 0.329 19.348 19.000 0.031 0.000 1.157 71 A HN 0.852 nan 8.150 nan 0.000 0.536 72 R N 3.111 123.658 120.500 0.077 0.000 2.229 72 R HA 0.538 4.872 4.340 -0.010 0.000 0.328 72 R C -1.229 175.139 176.300 0.114 0.000 1.009 72 R CA -0.498 55.650 56.100 0.080 0.000 0.864 72 R CB 0.532 30.954 30.300 0.204 0.000 1.085 72 R HN 0.628 nan 8.270 nan 0.000 0.453 73 M N 3.742 123.408 119.600 0.110 0.000 2.129 73 M HA 0.226 4.700 4.480 -0.010 0.000 0.348 73 M C -0.484 175.953 176.300 0.228 0.000 1.116 73 M CA -0.656 54.762 55.300 0.197 0.000 1.022 73 M CB 1.350 34.101 32.600 0.251 0.000 1.599 73 M HN 0.396 nan 8.290 nan 0.000 0.449 74 N N 2.399 121.241 118.700 0.236 0.000 2.420 74 N HA 0.193 4.927 4.740 -0.010 0.000 0.249 74 N C -0.528 175.104 175.510 0.204 0.000 1.033 74 N CA -0.016 53.178 53.050 0.240 0.000 0.944 74 N CB 0.248 38.876 38.487 0.235 0.000 1.113 74 N HN 0.474 nan 8.380 nan 0.000 0.502 75 F N 1.409 121.335 119.950 -0.039 0.000 2.773 75 F HA 0.144 4.665 4.527 -0.010 0.000 0.304 75 F C 2.055 177.862 175.800 0.012 0.000 1.129 75 F CA 0.048 58.027 58.000 -0.035 0.000 1.378 75 F CB -0.022 38.926 39.000 -0.088 0.000 1.095 75 F HN 0.466 nan 8.300 nan 0.000 0.565 76 S N -1.340 114.396 115.700 0.059 0.000 2.442 76 S HA -0.109 4.355 4.470 -0.010 0.000 0.236 76 S C 0.194 174.497 174.600 -0.496 0.000 1.007 76 S CA 1.044 59.114 58.200 -0.217 0.000 0.965 76 S CB -0.416 62.579 63.200 -0.342 0.000 0.773 76 S HN 0.442 nan 8.310 nan 0.000 0.504 77 H N -1.529 117.606 119.070 0.108 0.000 2.946 77 H HA 0.601 5.151 4.556 -0.010 0.000 0.365 77 H C 0.206 175.533 175.328 -0.001 0.000 1.197 77 H CA -0.252 55.811 56.048 0.025 0.000 1.131 77 H CB 1.415 31.164 29.762 -0.021 0.000 1.849 77 H HN 0.212 nan 8.280 nan 0.000 0.555 78 G N 0.628 109.396 108.800 -0.053 0.000 2.721 78 G HA2 -0.040 3.914 3.960 -0.010 0.000 0.686 78 G HA3 -0.040 3.914 3.960 -0.010 0.000 0.686 78 G C -0.045 174.744 174.900 -0.184 0.000 1.236 78 G CA -0.506 44.383 45.100 -0.352 0.000 0.786 78 G HN 0.875 nan 8.290 nan 0.000 0.616 79 T N -1.149 113.296 114.554 -0.182 0.000 2.849 79 T HA 0.521 4.865 4.350 -0.010 0.000 0.284 79 T C 1.376 176.079 174.700 0.005 0.000 1.004 79 T CA 0.532 62.587 62.100 -0.075 0.000 1.021 79 T CB 1.195 70.029 68.868 -0.058 0.000 1.013 79 T HN 0.680 nan 8.240 nan 0.000 0.527 80 H N -0.309 118.649 119.070 -0.186 0.000 2.352 80 H HA -0.121 4.429 4.556 -0.010 0.000 0.299 80 H C 2.306 177.563 175.328 -0.117 0.000 1.097 80 H CA 1.632 57.422 56.048 -0.429 0.000 1.311 80 H CB 0.199 29.630 29.762 -0.553 0.000 1.377 80 H HN 0.862 nan 8.280 nan 0.000 0.504 81 E N 0.609 120.880 120.200 0.117 0.000 2.085 81 E HA -0.258 4.086 4.350 -0.010 0.000 0.194 81 E C 2.025 178.687 176.600 0.103 0.000 0.994 81 E CA 1.247 57.723 56.400 0.126 0.000 0.801 81 E CB -0.176 29.577 29.700 0.088 0.000 0.743 81 E HN 0.486 nan 8.360 nan 0.000 0.453 82 Y N 0.850 121.098 120.300 -0.086 0.000 2.097 82 Y HA -0.280 4.264 4.550 -0.010 0.000 0.282 82 Y C 2.302 178.110 175.900 -0.155 0.000 1.152 82 Y CA 2.307 60.302 58.100 -0.175 0.000 1.136 82 Y CB -0.347 37.911 38.460 -0.336 0.000 0.975 82 Y HN 0.203 nan 8.280 nan 0.000 0.498 83 H N -0.452 118.613 119.070 -0.009 0.000 2.389 83 H HA -0.016 4.534 4.556 -0.010 0.000 0.299 83 H C 2.364 177.781 175.328 0.148 0.000 1.081 83 H CA 1.111 57.143 56.048 -0.027 0.000 1.345 83 H CB -0.724 28.984 29.762 -0.090 0.000 1.393 83 H HN 0.521 nan 8.280 nan 0.000 0.520 84 A N 1.086 124.153 122.820 0.411 0.000 1.908 84 A HA -0.223 4.091 4.320 -0.010 0.000 0.218 84 A C 2.381 180.038 177.584 0.122 0.000 1.181 84 A CA 1.916 54.161 52.037 0.346 0.000 0.627 84 A CB -0.448 18.780 19.000 0.379 0.000 0.818 84 A HN 0.520 nan 8.150 nan 0.000 0.445 85 E N -0.874 119.343 120.200 0.029 0.000 2.072 85 E HA -0.140 4.204 4.350 -0.010 0.000 0.191 85 E C 1.967 178.517 176.600 -0.084 0.000 0.985 85 E CA 1.526 57.902 56.400 -0.040 0.000 0.801 85 E CB -0.155 29.499 29.700 -0.077 0.000 0.750 85 E HN 0.558 nan 8.360 nan 0.000 0.452 86 T N 1.379 115.831 114.554 -0.170 0.000 2.684 86 T HA -0.168 4.176 4.350 -0.010 0.000 0.267 86 T C 1.895 176.585 174.700 -0.018 0.000 1.036 86 T CA 1.524 63.542 62.100 -0.137 0.000 1.148 86 T CB -0.237 68.518 68.868 -0.189 0.000 0.863 86 T HN 0.192 nan 8.240 nan 0.000 0.436 87 I N 0.826 121.419 120.570 0.038 0.000 2.208 87 I HA -0.200 3.964 4.170 -0.010 0.000 0.245 87 I C 2.655 178.790 176.117 0.030 0.000 1.097 87 I CA 1.348 62.678 61.300 0.051 0.000 1.363 87 I CB -0.343 37.701 38.000 0.073 0.000 1.051 87 I HN 0.206 nan 8.210 nan 0.000 0.413 88 K N 1.015 121.430 120.400 0.024 0.000 2.032 88 K HA -0.230 4.084 4.320 -0.010 0.000 0.209 88 K C 1.910 178.519 176.600 0.016 0.000 1.048 88 K CA 1.898 58.196 56.287 0.018 0.000 0.927 88 K CB -0.038 32.471 32.500 0.016 0.000 0.712 88 K HN 0.250 nan 8.250 nan 0.000 0.441 89 N N 0.420 119.123 118.700 0.005 0.000 2.142 89 N HA -0.126 4.608 4.740 -0.010 0.000 0.186 89 N C 1.789 177.314 175.510 0.025 0.000 1.023 89 N CA 1.098 54.152 53.050 0.006 0.000 0.852 89 N CB -0.399 38.081 38.487 -0.012 0.000 0.998 89 N HN -0.005 nan 8.380 nan 0.000 0.424 90 V N 1.487 121.418 119.914 0.028 0.000 2.287 90 V HA -0.238 3.876 4.120 -0.010 0.000 0.248 90 V C 2.283 178.414 176.094 0.062 0.000 1.053 90 V CA 1.661 63.987 62.300 0.044 0.000 1.027 90 V CB -0.384 31.463 31.823 0.040 0.000 0.646 90 V HN 0.294 nan 8.190 nan 0.000 0.447 91 R N -0.573 119.961 120.500 0.056 0.000 2.092 91 R HA -0.111 4.223 4.340 -0.010 0.000 0.231 91 R C 2.413 178.761 176.300 0.079 0.000 1.119 91 R CA 1.771 57.915 56.100 0.073 0.000 0.970 91 R CB -0.653 29.681 30.300 0.057 0.000 0.864 91 R HN 0.500 nan 8.270 nan 0.000 0.440 92 T N 0.905 115.491 114.554 0.053 0.000 2.708 92 T HA -0.144 4.200 4.350 -0.010 0.000 0.266 92 T C 1.945 176.674 174.700 0.048 0.000 1.037 92 T CA 1.481 63.604 62.100 0.039 0.000 1.146 92 T CB -0.220 68.659 68.868 0.018 0.000 0.865 92 T HN 0.377 nan 8.240 nan 0.000 0.435 93 A N 1.235 124.095 122.820 0.066 0.000 1.877 93 A HA -0.115 4.199 4.320 -0.010 0.000 0.216 93 A C 2.569 180.282 177.584 0.214 0.000 1.186 93 A CA 2.075 54.171 52.037 0.098 0.000 0.620 93 A CB -1.247 17.823 19.000 0.115 0.000 0.822 93 A HN 0.468 nan 8.150 nan 0.000 0.443 94 T N 0.087 114.770 114.554 0.215 0.000 2.708 94 T HA -0.102 4.242 4.350 -0.010 0.000 0.266 94 T C 1.680 176.627 174.700 0.412 0.000 1.037 94 T CA 1.527 63.797 62.100 0.283 0.000 1.146 94 T CB -0.233 68.739 68.868 0.173 0.000 0.865 94 T HN 0.429 nan 8.240 nan 0.000 0.435 95 E N 1.469 121.835 120.200 0.277 0.000 2.418 95 E HA -0.019 4.325 4.350 -0.010 0.000 0.197 95 E C 2.440 179.123 176.600 0.138 0.000 1.026 95 E CA 0.579 57.121 56.400 0.236 0.000 0.862 95 E CB -0.452 29.323 29.700 0.124 0.000 0.799 95 E HN 0.648 nan 8.360 nan 0.000 0.518 96 S N -0.363 115.361 115.700 0.040 0.000 2.474 96 S HA -0.089 4.376 4.470 -0.010 0.000 0.235 96 S C 1.431 175.864 174.600 -0.278 0.000 0.997 96 S CA 0.495 58.585 58.200 -0.184 0.000 0.949 96 S CB -0.404 62.585 63.200 -0.351 0.000 0.766 96 S HN 0.147 nan 8.310 nan 0.000 0.517 97 F N 1.059 121.092 119.950 0.138 0.000 2.695 97 F HA 0.574 5.096 4.527 -0.009 0.000 0.303 97 F C 2.235 178.181 175.800 0.244 0.000 1.091 97 F CA -0.134 57.967 58.000 0.169 0.000 1.300 97 F CB -0.201 38.890 39.000 0.152 0.000 1.071 97 F HN 0.277 nan 8.300 nan 0.000 0.578 98 A N -0.030 122.966 122.820 0.294 0.000 2.119 98 A HA -0.114 4.200 4.320 -0.010 0.000 0.217 98 A C 2.304 179.870 177.584 -0.029 0.000 1.153 98 A CA 1.440 53.472 52.037 -0.008 0.000 0.692 98 A CB -0.845 18.045 19.000 -0.184 0.000 0.799 98 A HN 0.344 nan 8.150 nan 0.000 0.458 99 S N -0.755 114.964 115.700 0.032 0.000 2.474 99 S HA -0.083 4.381 4.470 -0.010 0.000 0.235 99 S C 0.470 175.086 174.600 0.028 0.000 0.997 99 S CA 0.902 59.109 58.200 0.012 0.000 0.949 99 S CB -0.130 63.076 63.200 0.009 0.000 0.766 99 S HN 0.410 nan 8.310 nan 0.000 0.517 100 D N 1.749 122.193 120.400 0.072 0.000 2.464 100 D HA 0.417 5.051 4.640 -0.010 0.000 0.243 100 D C -2.254 174.102 176.300 0.093 0.000 1.104 100 D CA -2.454 51.591 54.000 0.075 0.000 0.883 100 D CB 1.839 42.695 40.800 0.093 0.000 1.050 100 D HN -0.011 nan 8.370 nan 0.000 0.524 101 P HA -0.042 nan 4.420 nan 0.000 0.222 101 P C 1.388 178.736 177.300 0.080 0.000 1.147 101 P CA 0.440 63.564 63.100 0.041 0.000 0.790 101 P CB 0.507 32.206 31.700 -0.003 0.000 0.780 102 I N -1.750 118.858 120.570 0.062 0.000 2.500 102 I HA -0.106 4.058 4.170 -0.010 0.000 0.252 102 I C 2.052 178.203 176.117 0.058 0.000 1.142 102 I CA 1.412 62.741 61.300 0.049 0.000 1.451 102 I CB -0.526 37.486 38.000 0.020 0.000 1.093 102 I HN -0.118 nan 8.210 nan 0.000 0.430 103 L N -1.886 119.385 121.223 0.079 0.000 2.556 103 L HA 0.092 4.426 4.340 -0.010 0.000 0.226 103 L C 0.406 177.322 176.870 0.077 0.000 1.089 103 L CA -0.301 54.577 54.840 0.064 0.000 0.864 103 L CB -0.195 41.900 42.059 0.061 0.000 1.067 103 L HN 0.090 nan 8.230 nan 0.000 0.477 104 Y N 2.924 123.229 120.300 0.008 0.000 2.805 104 Y HA -0.034 4.510 4.550 -0.010 0.000 0.331 104 Y C 0.364 176.221 175.900 -0.072 0.000 1.241 104 Y CA -0.070 58.030 58.100 -0.001 0.000 1.546 104 Y CB 0.213 38.687 38.460 0.023 0.000 1.248 104 Y HN 0.020 nan 8.280 nan 0.000 0.559 105 R N 8.053 128.147 120.500 -0.676 0.000 2.265 105 R HA 0.340 4.674 4.340 -0.010 0.000 0.328 105 R C -2.545 173.237 176.300 -0.862 0.000 0.969 105 R CA -1.915 53.805 56.100 -0.634 0.000 0.832 105 R CB 0.759 30.779 30.300 -0.467 0.000 1.139 105 R HN 0.495 nan 8.270 nan 0.000 0.457 106 P HA 0.021 nan 4.420 nan 0.000 0.269 106 P C -0.794 176.496 177.300 -0.017 0.000 1.209 106 P CA -0.205 62.739 63.100 -0.260 0.000 0.776 106 P CB 0.757 32.428 31.700 -0.048 0.000 0.876 107 V N 1.878 121.795 119.914 0.005 0.000 2.577 107 V HA 0.588 4.702 4.120 -0.010 0.000 0.303 107 V C 0.192 176.335 176.094 0.081 0.000 1.042 107 V CA -0.868 61.442 62.300 0.016 0.000 0.872 107 V CB 1.541 33.336 31.823 -0.047 0.000 0.998 107 V HN 0.681 nan 8.190 nan 0.000 0.423 108 A N 4.473 127.363 122.820 0.116 0.000 2.286 108 A HA 0.814 5.128 4.320 -0.010 0.000 0.286 108 A C -0.458 177.150 177.584 0.039 0.000 1.097 108 A CA -0.405 51.695 52.037 0.104 0.000 0.821 108 A CB 1.072 20.167 19.000 0.157 0.000 1.076 108 A HN 0.725 nan 8.150 nan 0.000 0.490 109 V N 0.987 120.907 119.914 0.011 0.000 2.409 109 V HA 0.637 4.751 4.120 -0.010 0.000 0.291 109 V C 0.306 176.335 176.094 -0.108 0.000 1.020 109 V CA -0.129 62.154 62.300 -0.028 0.000 0.848 109 V CB 1.184 32.998 31.823 -0.014 0.000 0.990 109 V HN 1.193 nan 8.190 nan 0.000 0.430 110 A N 5.284 127.990 122.820 -0.190 0.000 2.342 110 A HA 0.860 5.174 4.320 -0.010 0.000 0.323 110 A C -1.008 176.337 177.584 -0.399 0.000 1.125 110 A CA -0.553 51.203 52.037 -0.468 0.000 0.785 110 A CB 1.306 19.755 19.000 -0.919 0.000 1.221 110 A HN 0.888 nan 8.150 nan 0.000 0.463 111 L N 2.477 123.441 121.223 -0.431 0.000 2.287 111 L HA 0.441 4.775 4.340 -0.010 0.000 0.287 111 L C -0.944 175.739 176.870 -0.312 0.000 1.022 111 L CA -0.495 54.148 54.840 -0.329 0.000 0.814 111 L CB 1.037 42.842 42.059 -0.424 0.000 1.217 111 L HN 0.722 nan 8.230 nan 0.000 0.420 112 D N 4.000 124.339 120.400 -0.101 0.000 2.392 112 D HA 0.169 4.803 4.640 -0.010 0.000 0.228 112 D C -0.239 176.106 176.300 0.075 0.000 1.074 112 D CA -0.203 53.831 54.000 0.057 0.000 0.838 112 D CB 1.509 42.434 40.800 0.208 0.000 1.067 112 D HN 0.604 nan 8.370 nan 0.000 0.511 113 T N 0.970 115.545 114.554 0.035 0.000 2.898 113 T HA 0.096 4.440 4.350 -0.010 0.000 0.301 113 T C 1.340 176.104 174.700 0.106 0.000 1.049 113 T CA -0.424 61.701 62.100 0.043 0.000 1.095 113 T CB 1.985 70.865 68.868 0.021 0.000 0.976 113 T HN 0.435 nan 8.240 nan 0.000 0.539 114 K N 2.141 122.619 120.400 0.131 0.000 2.002 114 K HA 0.095 4.409 4.320 -0.010 0.000 0.209 114 K C 1.312 178.014 176.600 0.170 0.000 1.048 114 K CA 1.354 57.716 56.287 0.125 0.000 0.930 114 K CB -1.146 31.416 32.500 0.104 0.000 0.714 114 K HN 1.164 nan 8.250 nan 0.000 0.438 115 G N 0.199 109.089 108.800 0.149 0.000 2.698 115 G HA2 -0.212 3.742 3.960 -0.010 0.000 0.233 115 G HA3 -0.212 3.742 3.960 -0.010 0.000 0.233 115 G C -2.384 172.590 174.900 0.122 0.000 1.352 115 G CA -0.143 45.070 45.100 0.188 0.000 0.879 115 G HN 0.299 nan 8.290 nan 0.000 0.567 116 P HA 0.192 nan 4.420 nan 0.000 0.231 116 P C 0.062 177.152 177.300 -0.350 0.000 1.756 116 P CA 0.360 63.364 63.100 -0.160 0.000 0.990 116 P CB -0.283 31.289 31.700 -0.214 0.000 1.973 117 E N 1.108 121.208 120.200 -0.166 0.000 2.366 117 E HA 0.276 4.620 4.350 -0.010 0.000 0.266 117 E C 0.230 176.723 176.600 -0.179 0.000 1.051 117 E CA -0.471 55.833 56.400 -0.161 0.000 0.884 117 E CB 0.911 30.622 29.700 0.019 0.000 1.006 117 E HN 0.348 nan 8.360 nan 0.000 0.417 118 I N 3.061 123.523 120.570 -0.180 0.000 2.378 118 I HA 0.378 4.542 4.170 -0.010 0.000 0.291 118 I C 0.170 176.266 176.117 -0.036 0.000 0.992 118 I CA -0.488 60.739 61.300 -0.122 0.000 1.154 118 I CB 1.149 39.062 38.000 -0.145 0.000 1.315 118 I HN 0.253 nan 8.210 nan 0.000 0.448 119 R N 2.861 123.354 120.500 -0.012 0.000 2.771 119 R HA 0.520 4.854 4.340 -0.010 0.000 0.274 119 R C -0.486 175.843 176.300 0.048 0.000 0.987 119 R CA -0.793 55.335 56.100 0.048 0.000 0.908 119 R CB 2.642 33.001 30.300 0.098 0.000 1.213 119 R HN 0.733 nan 8.270 nan 0.000 0.468 120 T N -1.284 113.334 114.554 0.106 0.000 2.788 120 T HA 0.446 4.790 4.350 -0.010 0.000 0.280 120 T C 0.856 175.762 174.700 0.343 0.000 0.984 120 T CA -0.490 61.711 62.100 0.168 0.000 0.972 120 T CB 1.311 70.265 68.868 0.142 0.000 1.039 120 T HN 0.605 nan 8.240 nan 0.000 0.530 121 G N -0.179 108.926 108.800 0.510 0.000 2.509 121 G HA2 0.535 4.489 3.960 -0.010 0.000 0.269 121 G HA3 0.535 4.489 3.960 -0.010 0.000 0.269 121 G C -0.429 174.594 174.900 0.205 0.000 1.416 121 G CA -0.971 44.390 45.100 0.435 0.000 1.052 121 G HN 0.652 nan 8.290 nan 0.000 0.542 130 E N 0.584 120.824 120.200 0.067 0.000 6.890 130 E HA -0.073 4.271 4.350 -0.010 0.000 0.195 130 E C -1.361 175.339 176.600 0.167 0.000 1.108 130 E CA 0.352 56.822 56.400 0.115 0.000 1.547 130 E CB -0.568 29.172 29.700 0.067 0.000 0.935 130 E HN 1.128 nan 8.360 nan 0.000 0.290 131 V N 3.918 123.927 119.914 0.159 0.000 2.409 131 V HA 0.285 4.399 4.120 -0.010 0.000 0.291 131 V C 0.143 176.291 176.094 0.088 0.000 1.020 131 V CA -0.478 61.892 62.300 0.117 0.000 0.848 131 V CB 1.634 33.502 31.823 0.075 0.000 0.990 131 V HN 0.571 nan 8.190 nan 0.000 0.430 132 E N 4.658 124.877 120.200 0.032 0.000 2.257 132 E HA 0.378 4.722 4.350 -0.010 0.000 0.278 132 E C -1.010 175.532 176.600 -0.098 0.000 1.049 132 E CA 0.078 56.396 56.400 -0.137 0.000 0.876 132 E CB 0.611 30.182 29.700 -0.215 0.000 1.035 132 E HN 0.573 nan 8.360 nan 0.000 0.419 133 L N 4.842 125.998 121.223 -0.113 0.000 2.309 133 L HA 0.478 4.812 4.340 -0.010 0.000 0.282 133 L C 0.064 176.875 176.870 -0.097 0.000 1.036 133 L CA -0.765 54.029 54.840 -0.077 0.000 0.806 133 L CB 1.430 43.461 42.059 -0.047 0.000 1.220 133 L HN 0.451 nan 8.230 nan 0.000 0.429 134 K N 2.559 122.916 120.400 -0.072 0.000 2.270 134 K HA 0.319 4.633 4.320 -0.010 0.000 0.255 134 K C -0.688 175.882 176.600 -0.050 0.000 0.936 134 K CA -0.958 55.288 56.287 -0.069 0.000 0.809 134 K CB 2.352 34.816 32.500 -0.061 0.000 1.131 134 K HN 0.342 nan 8.250 nan 0.000 0.427 135 K N 1.042 121.414 120.400 -0.047 0.000 2.491 135 K HA -0.088 4.226 4.320 -0.010 0.000 0.279 135 K C 0.713 177.294 176.600 -0.031 0.000 1.026 135 K CA 1.544 57.809 56.287 -0.036 0.000 1.070 135 K CB -0.048 32.434 32.500 -0.030 0.000 0.887 135 K HN 0.822 nan 8.250 nan 0.000 0.481 136 G N 2.162 110.944 108.800 -0.029 0.000 2.299 136 G HA2 -0.311 3.643 3.960 -0.010 0.000 0.237 136 G HA3 -0.311 3.643 3.960 -0.010 0.000 0.237 136 G C 0.191 175.077 174.900 -0.024 0.000 1.027 136 G CA 0.056 45.142 45.100 -0.024 0.000 0.619 136 G HN 0.972 nan 8.290 nan 0.000 0.513 137 A N 0.274 123.078 122.820 -0.026 0.000 2.425 137 A HA 0.644 4.958 4.320 -0.010 0.000 0.242 137 A C 0.757 178.327 177.584 -0.023 0.000 1.077 137 A CA 1.441 53.463 52.037 -0.024 0.000 0.781 137 A CB 0.397 19.381 19.000 -0.027 0.000 1.020 137 A HN 1.341 nan 8.150 nan 0.000 0.494 138 T N 1.228 115.771 114.554 -0.019 0.000 2.910 138 T HA 0.521 4.865 4.350 -0.010 0.000 0.293 138 T C -0.521 174.168 174.700 -0.018 0.000 1.015 138 T CA -0.273 61.817 62.100 -0.016 0.000 1.094 138 T CB -0.086 68.776 68.868 -0.010 0.000 0.968 138 T HN 0.512 nan 8.240 nan 0.000 0.521 139 L N 4.314 125.528 121.223 -0.015 0.000 2.476 139 L HA 0.503 4.838 4.340 -0.010 0.000 0.269 139 L C -0.551 176.316 176.870 -0.004 0.000 0.965 139 L CA -0.850 53.981 54.840 -0.016 0.000 0.845 139 L CB 1.922 43.970 42.059 -0.017 0.000 1.259 139 L HN 0.663 nan 8.230 nan 0.000 0.403 140 K N 5.568 125.959 120.400 -0.014 0.000 2.262 140 K HA 0.423 4.738 4.320 -0.010 0.000 0.282 140 K C -0.667 175.937 176.600 0.007 0.000 1.066 140 K CA -0.491 55.803 56.287 0.012 0.000 0.901 140 K CB 0.826 33.297 32.500 -0.047 0.000 1.089 140 K HN 0.562 nan 8.250 nan 0.000 0.476 141 I N 3.720 124.317 120.570 0.044 0.000 2.396 141 I HA 0.009 4.173 4.170 -0.010 0.000 0.289 141 I C 0.508 176.663 176.117 0.063 0.000 1.056 141 I CA 0.278 61.592 61.300 0.024 0.000 1.365 141 I CB 1.437 39.434 38.000 -0.005 0.000 1.407 141 I HN 0.597 nan 8.210 nan 0.000 0.509 142 T N 6.315 120.891 114.554 0.037 0.000 2.912 142 T HA 0.520 4.864 4.350 -0.010 0.000 0.288 142 T C 0.724 175.440 174.700 0.028 0.000 1.030 142 T CA -0.590 61.566 62.100 0.094 0.000 1.020 142 T CB 1.123 70.045 68.868 0.090 0.000 1.056 142 T HN 0.465 nan 8.240 nan 0.000 0.480 143 L N 1.572 122.843 121.223 0.081 0.000 2.590 143 L HA 0.316 4.650 4.340 -0.010 0.000 0.227 143 L C 0.609 177.688 176.870 0.348 0.000 1.099 143 L CA -0.107 54.743 54.840 0.017 0.000 0.872 143 L CB 0.112 42.156 42.059 -0.025 0.000 1.088 143 L HN 0.590 nan 8.230 nan 0.000 0.479 144 D N 0.894 121.541 120.400 0.412 0.000 2.363 144 D HA -0.052 4.582 4.640 -0.010 0.000 0.263 144 D C 0.844 177.431 176.300 0.477 0.000 1.258 144 D CA 0.380 54.619 54.000 0.399 0.000 0.907 144 D CB 0.506 41.522 40.800 0.359 0.000 1.107 144 D HN 0.088 nan 8.370 nan 0.000 0.495 145 N N 2.708 121.588 118.700 0.300 0.000 2.573 145 N HA -0.100 4.634 4.740 -0.010 0.000 0.187 145 N C 1.491 176.865 175.510 -0.227 0.000 1.107 145 N CA 0.531 53.563 53.050 -0.029 0.000 0.918 145 N CB 0.170 38.673 38.487 0.026 0.000 0.966 145 N HN 0.490 nan 8.380 nan 0.000 0.448 146 A N -0.000 122.731 122.820 -0.148 0.000 2.070 146 A HA -0.128 4.186 4.320 -0.010 0.000 0.220 146 A C 0.844 178.153 177.584 -0.459 0.000 1.159 146 A CA 1.076 52.917 52.037 -0.326 0.000 0.656 146 A CB -0.394 18.363 19.000 -0.406 0.000 0.800 146 A HN 0.391 nan 8.150 nan 0.000 0.453 147 Y N -0.640 119.587 120.300 -0.121 0.000 2.507 147 Y HA 0.193 4.737 4.550 -0.010 0.000 0.254 147 Y C 1.993 177.757 175.900 -0.226 0.000 1.171 147 Y CA 0.207 58.256 58.100 -0.084 0.000 1.238 147 Y CB -0.430 38.072 38.460 0.070 0.000 1.148 147 Y HN 0.475 nan 8.280 nan 0.000 0.525 148 M N -0.895 118.373 119.600 -0.552 0.000 2.358 148 M HA -0.081 4.393 4.480 -0.010 0.000 0.264 148 M C 0.260 176.307 176.300 -0.422 0.000 1.064 148 M CA 2.026 56.688 55.300 -1.064 0.000 1.093 148 M CB -0.035 31.559 32.600 -1.676 0.000 1.401 148 M HN 0.126 nan 8.290 nan 0.000 0.440 149 E N 0.375 120.437 120.200 -0.230 0.000 2.693 149 E HA 0.218 4.562 4.350 -0.010 0.000 0.214 149 E C -0.499 176.086 176.600 -0.026 0.000 0.990 149 E CA -0.082 56.255 56.400 -0.105 0.000 1.047 149 E CB 0.726 30.355 29.700 -0.117 0.000 1.039 149 E HN 0.471 nan 8.360 nan 0.000 0.475 150 K N 0.760 121.176 120.400 0.026 0.000 3.271 150 K HA 0.272 4.586 4.320 -0.010 0.000 0.192 150 K C -0.992 175.695 176.600 0.144 0.000 1.108 150 K CA -0.314 56.024 56.287 0.085 0.000 0.902 150 K CB 0.609 33.165 32.500 0.094 0.000 0.889 150 K HN 0.026 nan 8.250 nan 0.000 0.520 151 C N 1.715 121.090 119.300 0.124 0.000 2.585 151 C HA 0.299 4.753 4.460 -0.010 0.000 0.406 151 C C 0.623 175.663 174.990 0.084 0.000 1.312 151 C CA -0.283 58.811 59.018 0.125 0.000 1.924 151 C CB -0.301 27.527 27.740 0.148 0.000 2.578 151 C HN 0.561 nan 8.230 nan 0.000 0.580 152 D N 0.896 121.331 120.400 0.058 0.000 2.758 152 D HA 0.226 4.860 4.640 -0.010 0.000 0.262 152 D C 0.679 176.992 176.300 0.022 0.000 1.113 152 D CA -0.581 53.442 54.000 0.038 0.000 1.114 152 D CB 0.438 41.256 40.800 0.029 0.000 1.363 152 D HN 0.434 nan 8.370 nan 0.000 0.617 153 E N -0.258 119.949 120.200 0.012 0.000 2.208 153 E HA -0.041 4.303 4.350 -0.010 0.000 0.193 153 E C 0.832 177.424 176.600 -0.013 0.000 0.988 153 E CA 1.205 57.605 56.400 0.000 0.000 0.828 153 E CB -0.044 29.654 29.700 -0.003 0.000 0.763 153 E HN 0.299 nan 8.360 nan 0.000 0.478 154 N N -0.839 117.848 118.700 -0.023 0.000 2.407 154 N HA 0.239 4.973 4.740 -0.010 0.000 0.182 154 N C -0.386 175.081 175.510 -0.072 0.000 1.079 154 N CA 0.142 53.166 53.050 -0.042 0.000 0.882 154 N CB 1.156 39.616 38.487 -0.046 0.000 1.106 154 N HN -0.018 nan 8.380 nan 0.000 0.461 155 I N 1.325 121.845 120.570 -0.084 0.000 2.478 155 I HA 0.322 4.486 4.170 -0.010 0.000 0.287 155 I C -1.601 174.486 176.117 -0.051 0.000 1.042 155 I CA -0.840 60.372 61.300 -0.147 0.000 1.067 155 I CB 2.278 40.062 38.000 -0.360 0.000 1.233 155 I HN -0.094 nan 8.210 nan 0.000 0.431 156 L N 6.931 128.149 121.223 -0.009 0.000 2.356 156 L HA 0.544 4.878 4.340 -0.010 0.000 0.277 156 L C -1.331 175.621 176.870 0.138 0.000 0.996 156 L CA -0.167 54.718 54.840 0.075 0.000 0.822 156 L CB 1.575 43.665 42.059 0.052 0.000 1.256 156 L HN 0.634 nan 8.230 nan 0.000 0.413 157 W N 7.470 128.792 121.300 0.036 0.000 2.376 157 W HA 0.649 5.303 4.660 -0.010 0.000 0.322 157 W C -1.390 175.169 176.519 0.067 0.000 1.160 157 W CA -0.513 56.872 57.345 0.067 0.000 1.218 157 W CB 1.117 30.644 29.460 0.112 0.000 1.205 157 W HN 0.526 nan 8.180 nan 0.000 0.559 158 L N 3.382 124.091 121.223 -0.856 0.000 2.409 158 L HA 0.459 4.793 4.340 -0.010 0.000 0.255 158 L C -0.114 175.858 176.870 -1.495 0.000 1.027 158 L CA -0.810 53.468 54.840 -0.938 0.000 0.834 158 L CB 1.125 42.983 42.059 -0.336 0.000 1.426 158 L HN 0.639 nan 8.230 nan 0.000 0.411 159 D N -1.299 118.569 120.400 -0.887 0.000 2.339 159 D HA -0.001 4.633 4.640 -0.010 0.000 0.217 159 D C 0.158 176.378 176.300 -0.133 0.000 1.050 159 D CA 0.212 53.898 54.000 -0.523 0.000 0.856 159 D CB -0.135 40.613 40.800 -0.086 0.000 0.922 159 D HN 0.441 nan 8.370 nan 0.000 0.518 160 Y N 2.261 122.392 120.300 -0.281 0.000 2.535 160 Y HA 0.287 4.831 4.550 -0.010 0.000 0.349 160 Y C 0.797 176.611 175.900 -0.144 0.000 0.992 160 Y CA -1.411 56.590 58.100 -0.166 0.000 1.248 160 Y CB 0.839 39.211 38.460 -0.146 0.000 1.124 160 Y HN -0.297 nan 8.280 nan 0.000 0.520 161 K N 3.142 123.485 120.400 -0.095 0.000 2.365 161 K HA -0.009 4.305 4.320 -0.010 0.000 0.199 161 K C 0.362 176.771 176.600 -0.318 0.000 1.045 161 K CA 0.551 56.738 56.287 -0.168 0.000 0.962 161 K CB 0.211 32.692 32.500 -0.031 0.000 0.759 161 K HN 0.591 nan 8.250 nan 0.000 0.469 162 N N 1.006 119.338 118.700 -0.613 0.000 2.235 162 N HA 0.073 4.807 4.740 -0.010 0.000 0.209 162 N C 1.332 176.350 175.510 -0.821 0.000 1.122 162 N CA -0.031 52.671 53.050 -0.580 0.000 0.845 162 N CB 0.251 38.559 38.487 -0.297 0.000 1.004 162 N HN 0.175 nan 8.380 nan 0.000 0.499 163 I N 0.089 120.040 120.570 -1.032 0.000 2.208 163 I HA -0.343 3.821 4.170 -0.010 0.000 0.245 163 I C 1.375 177.313 176.117 -0.298 0.000 1.097 163 I CA 1.311 62.217 61.300 -0.657 0.000 1.363 163 I CB 0.141 37.922 38.000 -0.366 0.000 1.051 163 I HN 0.124 nan 8.210 nan 0.000 0.413 164 C N 0.601 119.747 119.300 -0.257 0.000 2.432 164 C HA -0.091 4.363 4.460 -0.010 0.000 0.280 164 C C 2.455 177.359 174.990 -0.144 0.000 1.353 164 C CA 0.598 59.510 59.018 -0.177 0.000 1.766 164 C CB -1.180 26.458 27.740 -0.171 0.000 1.924 164 C HN 0.432 nan 8.230 nan 0.000 0.509 165 K N 0.249 120.557 120.400 -0.154 0.000 2.366 165 K HA 0.020 4.335 4.320 -0.010 0.000 0.198 165 K C 1.742 178.299 176.600 -0.070 0.000 1.044 165 K CA 0.499 56.724 56.287 -0.103 0.000 0.973 165 K CB -0.133 32.309 32.500 -0.096 0.000 0.767 165 K HN 0.368 nan 8.250 nan 0.000 0.475 166 V N 0.050 119.920 119.914 -0.072 0.000 3.379 166 V HA 0.118 4.232 4.120 -0.010 0.000 0.249 166 V C 0.114 176.206 176.094 -0.003 0.000 1.184 166 V CA 0.023 62.319 62.300 -0.007 0.000 1.106 166 V CB 0.826 32.696 31.823 0.078 0.000 0.826 166 V HN 0.048 nan 8.190 nan 0.000 0.465 167 V N -0.867 119.030 119.914 -0.028 0.000 2.713 167 V HA 0.661 4.775 4.120 -0.010 0.000 0.307 167 V C -0.609 175.460 176.094 -0.041 0.000 1.052 167 V CA -0.707 61.579 62.300 -0.023 0.000 0.967 167 V CB 1.571 33.379 31.823 -0.024 0.000 1.019 167 V HN 0.213 nan 8.190 nan 0.000 0.459 168 D N 1.415 121.796 120.400 -0.032 0.000 2.506 168 D HA 0.548 5.182 4.640 -0.010 0.000 0.254 168 D C -0.463 175.812 176.300 -0.042 0.000 1.089 168 D CA -0.472 53.505 54.000 -0.038 0.000 1.050 168 D CB 1.871 42.655 40.800 -0.026 0.000 1.221 168 D HN 0.548 nan 8.370 nan 0.000 0.589 169 V N 0.529 120.418 119.914 -0.043 0.000 2.521 169 V HA 0.428 4.542 4.120 -0.010 0.000 0.286 169 V C 1.452 177.528 176.094 -0.030 0.000 1.034 169 V CA 1.111 63.386 62.300 -0.041 0.000 1.045 169 V CB 0.324 32.122 31.823 -0.041 0.000 0.974 169 V HN 0.920 nan 8.190 nan 0.000 0.480 170 G N 3.926 112.708 108.800 -0.030 0.000 2.213 170 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.236 170 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.236 170 G C 0.428 175.315 174.900 -0.021 0.000 0.991 170 G CA 0.146 45.231 45.100 -0.024 0.000 0.629 170 G HN 1.234 nan 8.290 nan 0.000 0.517 171 S N 0.500 116.188 115.700 -0.021 0.000 2.576 171 S HA 0.608 5.072 4.470 -0.010 0.000 0.276 171 S C 0.164 174.747 174.600 -0.028 0.000 1.339 171 S CA 0.029 58.222 58.200 -0.010 0.000 1.039 171 S CB 1.585 64.783 63.200 -0.004 0.000 0.902 171 S HN 0.480 nan 8.310 nan 0.000 0.516 172 K N 1.042 121.431 120.400 -0.018 0.000 2.110 172 K HA 0.603 4.917 4.320 -0.010 0.000 0.263 172 K C -0.989 175.557 176.600 -0.090 0.000 0.975 172 K CA -0.864 55.364 56.287 -0.098 0.000 0.895 172 K CB 1.813 34.236 32.500 -0.128 0.000 1.060 172 K HN 0.517 nan 8.250 nan 0.000 0.448 173 V N 4.046 123.836 119.914 -0.207 0.000 2.531 173 V HA 0.415 4.529 4.120 -0.010 0.000 0.301 173 V C -1.813 174.136 176.094 -0.243 0.000 1.034 173 V CA -0.581 61.652 62.300 -0.111 0.000 0.865 173 V CB 0.775 32.568 31.823 -0.051 0.000 0.995 173 V HN 0.602 nan 8.190 nan 0.000 0.424 174 Y N 4.424 124.732 120.300 0.014 0.000 2.387 174 Y HA 0.763 5.307 4.550 -0.009 0.000 0.336 174 Y C 0.169 176.083 175.900 0.023 0.000 1.067 174 Y CA -0.629 57.482 58.100 0.019 0.000 1.114 174 Y CB 2.234 40.708 38.460 0.024 0.000 1.208 174 Y HN 0.499 nan 8.280 nan 0.000 0.458 175 V N 2.132 122.144 119.914 0.163 0.000 2.709 175 V HA 0.318 4.432 4.120 -0.010 0.000 0.308 175 V C -0.926 175.241 176.094 0.120 0.000 1.062 175 V CA -1.209 61.158 62.300 0.113 0.000 0.901 175 V CB 1.719 33.582 31.823 0.067 0.000 1.003 175 V HN 0.835 nan 8.190 nan 0.000 0.425 176 D N 3.885 124.352 120.400 0.111 0.000 3.729 176 D HA -0.146 4.489 4.640 -0.010 0.000 0.242 176 D C 0.233 176.595 176.300 0.104 0.000 1.091 176 D CA 1.035 55.098 54.000 0.105 0.000 1.096 176 D CB -0.726 40.133 40.800 0.099 0.000 0.901 176 D HN 0.883 nan 8.370 nan 0.000 0.416 177 D N 1.201 121.661 120.400 0.100 0.000 2.811 177 D HA -0.155 4.479 4.640 -0.010 0.000 0.231 177 D C 1.294 177.639 176.300 0.074 0.000 1.157 177 D CA 2.486 56.534 54.000 0.081 0.000 0.716 177 D CB -1.471 39.372 40.800 0.072 0.000 1.077 177 D HN 1.258 nan 8.370 nan 0.000 0.428 178 G N -1.187 107.677 108.800 0.108 0.000 2.168 178 G HA2 -0.375 3.579 3.960 -0.010 0.000 0.257 178 G HA3 -0.375 3.579 3.960 -0.010 0.000 0.257 178 G C 1.081 176.096 174.900 0.193 0.000 0.997 178 G CA 0.685 45.867 45.100 0.137 0.000 0.708 178 G HN 0.524 nan 8.290 nan 0.000 0.520 179 L N -0.874 120.438 121.223 0.148 0.000 2.270 179 L HA 0.369 4.703 4.340 -0.010 0.000 0.210 179 L C 1.436 178.376 176.870 0.117 0.000 1.104 179 L CA 0.594 55.506 54.840 0.120 0.000 0.804 179 L CB 0.094 42.208 42.059 0.092 0.000 0.937 179 L HN 0.294 nan 8.230 nan 0.000 0.450 180 I N -0.274 120.366 120.570 0.118 0.000 2.377 180 I HA 0.185 4.349 4.170 -0.010 0.000 0.293 180 I C -0.046 176.084 176.117 0.021 0.000 0.987 180 I CA -0.237 61.099 61.300 0.060 0.000 1.185 180 I CB 1.677 39.700 38.000 0.039 0.000 1.341 180 I HN -0.007 nan 8.210 nan 0.000 0.455 181 S N 7.227 122.883 115.700 -0.074 0.000 2.513 181 S HA 0.884 5.348 4.470 -0.010 0.000 0.299 181 S C -0.837 173.629 174.600 -0.224 0.000 1.087 181 S CA -0.824 57.199 58.200 -0.296 0.000 1.012 181 S CB 1.696 64.682 63.200 -0.356 0.000 1.044 181 S HN 0.462 nan 8.310 nan 0.000 0.485 182 L N 1.422 122.481 121.223 -0.274 0.000 2.409 182 L HA 0.633 4.967 4.340 -0.010 0.000 0.262 182 L C -0.526 176.245 176.870 -0.164 0.000 0.992 182 L CA -0.749 53.992 54.840 -0.164 0.000 0.817 182 L CB 2.156 44.149 42.059 -0.110 0.000 1.350 182 L HN 0.713 nan 8.230 nan 0.000 0.411 183 Q N 1.272 121.009 119.800 -0.106 0.000 2.330 183 Q HA 0.511 4.845 4.340 -0.010 0.000 0.269 183 Q C -1.344 174.621 176.000 -0.059 0.000 1.022 183 Q CA -0.740 55.014 55.803 -0.082 0.000 0.796 183 Q CB 2.599 31.297 28.738 -0.066 0.000 1.271 183 Q HN 0.519 nan 8.270 nan 0.000 0.450 184 V N 4.966 124.848 119.914 -0.055 0.000 2.572 184 V HA 0.034 4.148 4.120 -0.010 0.000 0.291 184 V C 0.778 176.846 176.094 -0.044 0.000 1.039 184 V CA 0.221 62.491 62.300 -0.050 0.000 1.055 184 V CB 0.937 32.727 31.823 -0.056 0.000 0.969 184 V HN 0.801 nan 8.190 nan 0.000 0.482 185 K N 2.674 123.051 120.400 -0.039 0.000 2.329 185 K HA 0.277 4.591 4.320 -0.010 0.000 0.198 185 K C 0.488 177.063 176.600 -0.042 0.000 1.085 185 K CA 0.443 56.711 56.287 -0.032 0.000 0.961 185 K CB 0.737 33.227 32.500 -0.017 0.000 0.971 185 K HN 0.733 nan 8.250 nan 0.000 0.502 186 Q N 0.039 119.803 119.800 -0.060 0.000 2.590 186 Q HA 0.305 4.639 4.340 -0.010 0.000 0.295 186 Q C -1.406 174.474 176.000 -0.200 0.000 0.973 186 Q CA -0.529 55.214 55.803 -0.100 0.000 0.768 186 Q CB 2.065 30.764 28.738 -0.064 0.000 1.479 186 Q HN -0.211 nan 8.270 nan 0.000 0.419 192 L N 2.920 124.167 121.223 0.040 0.000 2.439 192 L HA 0.674 5.008 4.340 -0.010 0.000 0.270 192 L C -1.044 175.887 176.870 0.101 0.000 0.972 192 L CA -1.255 53.544 54.840 -0.069 0.000 0.836 192 L CB 1.878 43.892 42.059 -0.076 0.000 1.255 192 L HN 0.780 nan 8.230 nan 0.000 0.404 193 V N 3.307 123.276 119.914 0.090 0.000 2.406 193 V HA 0.641 4.755 4.120 -0.010 0.000 0.272 193 V C 0.275 176.384 176.094 0.025 0.000 1.043 193 V CA 0.231 62.596 62.300 0.109 0.000 0.915 193 V CB 1.533 33.453 31.823 0.160 0.000 0.988 193 V HN 0.914 nan 8.190 nan 0.000 0.466 194 T N 2.801 117.361 114.554 0.010 0.000 2.910 194 T HA 0.612 4.956 4.350 -0.010 0.000 0.287 194 T C -0.586 174.102 174.700 -0.020 0.000 1.050 194 T CA -0.734 61.355 62.100 -0.017 0.000 1.011 194 T CB 1.985 70.834 68.868 -0.032 0.000 1.195 194 T HN 0.755 nan 8.240 nan 0.000 0.540 195 E N 0.645 120.826 120.200 -0.033 0.000 2.187 195 E HA 0.506 4.850 4.350 -0.010 0.000 0.268 195 E C -1.083 175.489 176.600 -0.046 0.000 0.896 195 E CA -0.937 55.443 56.400 -0.033 0.000 0.766 195 E CB 1.947 31.629 29.700 -0.030 0.000 1.142 195 E HN 0.548 nan 8.360 nan 0.000 0.408 196 V N 5.243 125.132 119.914 -0.042 0.000 2.446 196 V HA 0.000 4.114 4.120 -0.010 0.000 0.276 196 V C 0.883 176.948 176.094 -0.048 0.000 1.030 196 V CA 0.554 62.825 62.300 -0.048 0.000 1.033 196 V CB 0.827 32.625 31.823 -0.042 0.000 0.993 196 V HN 0.806 nan 8.190 nan 0.000 0.477 197 E N 3.286 123.450 120.200 -0.060 0.000 2.045 197 E HA 0.113 4.457 4.350 -0.010 0.000 0.195 197 E C 0.326 176.905 176.600 -0.035 0.000 0.953 197 E CA 0.057 56.428 56.400 -0.049 0.000 0.859 197 E CB 0.163 29.825 29.700 -0.063 0.000 0.854 197 E HN 0.640 nan 8.360 nan 0.000 0.471 198 N N 1.176 119.857 118.700 -0.032 0.000 2.444 198 N HA 0.211 4.945 4.740 -0.010 0.000 0.271 198 N C -0.316 175.182 175.510 -0.020 0.000 1.069 198 N CA -0.002 53.041 53.050 -0.011 0.000 0.965 198 N CB 1.672 40.173 38.487 0.023 0.000 1.092 198 N HN 0.107 nan 8.380 nan 0.000 0.476 199 G N -0.175 108.607 108.800 -0.030 0.000 2.667 199 G HA2 0.814 4.768 3.960 -0.010 0.000 0.310 199 G HA3 0.814 4.768 3.960 -0.010 0.000 0.310 199 G C -0.329 174.534 174.900 -0.061 0.000 1.259 199 G CA -0.552 44.517 45.100 -0.051 0.000 1.019 199 G HN 0.679 nan 8.290 nan 0.000 0.496 200 G N -1.944 106.793 108.800 -0.105 0.000 2.315 200 G HA2 0.387 4.341 3.960 -0.010 0.000 0.294 200 G HA3 0.387 4.341 3.960 -0.010 0.000 0.294 200 G C -1.443 173.360 174.900 -0.162 0.000 1.300 200 G CA -1.012 44.002 45.100 -0.144 0.000 0.843 200 G HN 0.486 nan 8.290 nan 0.000 0.527 201 F N 1.341 121.305 119.950 0.024 0.000 2.512 201 F HA 0.357 4.878 4.527 -0.010 0.000 0.350 201 F C 1.131 176.949 175.800 0.029 0.000 1.212 201 F CA -0.156 57.858 58.000 0.024 0.000 1.099 201 F CB 0.650 39.663 39.000 0.021 0.000 1.238 201 F HN 0.188 nan 8.300 nan 0.000 0.600 202 L N 3.769 125.091 121.223 0.165 0.000 2.290 202 L HA 0.492 4.826 4.340 -0.010 0.000 0.284 202 L C 0.717 177.663 176.870 0.125 0.000 1.078 202 L CA -0.023 54.890 54.840 0.121 0.000 0.815 202 L CB 0.560 42.666 42.059 0.079 0.000 1.162 202 L HN 0.703 nan 8.230 nan 0.000 0.435 203 G N 2.842 111.707 108.800 0.108 0.000 2.736 203 G HA2 0.388 4.342 3.960 -0.010 0.000 0.229 203 G HA3 0.388 4.342 3.960 -0.010 0.000 0.229 203 G C -0.824 174.127 174.900 0.085 0.000 1.380 203 G CA -0.415 44.737 45.100 0.087 0.000 1.040 203 G HN 0.571 nan 8.290 nan 0.000 0.568 204 S N -0.497 115.247 115.700 0.073 0.000 2.578 204 S HA 0.425 4.889 4.470 -0.010 0.000 0.283 204 S C -0.286 174.372 174.600 0.096 0.000 1.195 204 S CA -0.516 57.734 58.200 0.084 0.000 1.050 204 S CB 1.279 64.516 63.200 0.062 0.000 1.012 204 S HN 0.540 nan 8.310 nan 0.000 0.511 205 K N 0.493 120.970 120.400 0.128 0.000 3.257 205 K HA -0.150 4.164 4.320 -0.010 0.000 0.270 205 K C -0.641 176.048 176.600 0.147 0.000 0.984 205 K CA 0.534 56.912 56.287 0.151 0.000 0.739 205 K CB -1.015 31.575 32.500 0.150 0.000 1.351 205 K HN 0.285 nan 8.250 nan 0.000 0.463 206 K N 0.366 120.843 120.400 0.129 0.000 2.087 206 K HA 0.325 4.639 4.320 -0.010 0.000 0.255 206 K C 0.927 177.596 176.600 0.115 0.000 0.988 206 K CA -0.140 56.219 56.287 0.120 0.000 0.915 206 K CB 1.065 33.628 32.500 0.105 0.000 1.043 206 K HN 0.308 nan 8.250 nan 0.000 0.457 207 G N 0.203 109.073 108.800 0.116 0.000 2.442 207 G HA2 0.378 4.333 3.960 -0.010 0.000 0.249 207 G HA3 0.378 4.333 3.960 -0.010 0.000 0.249 207 G C -0.697 174.255 174.900 0.087 0.000 1.263 207 G CA -0.410 44.752 45.100 0.103 0.000 0.846 207 G HN 0.216 nan 8.290 nan 0.000 0.555 208 V N 3.268 123.216 119.914 0.057 0.000 2.540 208 V HA 0.372 4.486 4.120 -0.010 0.000 0.302 208 V C -0.389 175.727 176.094 0.038 0.000 1.035 208 V CA -1.072 61.260 62.300 0.054 0.000 0.873 208 V CB 1.676 33.514 31.823 0.025 0.000 0.992 208 V HN 0.750 nan 8.190 nan 0.000 0.428 209 N N 4.737 123.494 118.700 0.096 0.000 2.321 209 N HA 0.601 5.335 4.740 -0.010 0.000 0.299 209 N C -1.164 174.429 175.510 0.139 0.000 1.048 209 N CA -0.533 52.567 53.050 0.084 0.000 0.836 209 N CB 2.845 41.384 38.487 0.085 0.000 1.269 209 N HN 0.481 nan 8.380 nan 0.000 0.486 210 L N 2.648 123.918 121.223 0.078 0.000 2.502 210 L HA 0.379 4.713 4.340 -0.010 0.000 0.247 210 L C -2.443 174.483 176.870 0.093 0.000 1.180 210 L CA -1.669 53.231 54.840 0.100 0.000 0.956 210 L CB 0.862 42.964 42.059 0.072 0.000 1.282 210 L HN 0.164 nan 8.230 nan 0.000 0.470 211 P HA 0.198 nan 4.420 nan 0.000 0.271 211 P C 1.037 178.397 177.300 0.100 0.000 1.216 211 P CA 0.560 63.720 63.100 0.100 0.000 0.771 211 P CB 1.331 33.085 31.700 0.090 0.000 0.864 212 G N 1.686 110.536 108.800 0.085 0.000 2.299 212 G HA2 -0.216 3.738 3.960 -0.010 0.000 0.237 212 G HA3 -0.216 3.738 3.960 -0.010 0.000 0.237 212 G C 0.429 175.354 174.900 0.042 0.000 1.027 212 G CA 0.047 45.186 45.100 0.066 0.000 0.619 212 G HN 0.868 nan 8.290 nan 0.000 0.513 213 A N 0.534 123.381 122.820 0.046 0.000 2.388 213 A HA 0.782 5.096 4.320 -0.010 0.000 0.257 213 A C 0.817 178.419 177.584 0.029 0.000 1.095 213 A CA 1.063 53.123 52.037 0.040 0.000 0.791 213 A CB 0.822 19.856 19.000 0.058 0.000 1.029 213 A HN 2.020 nan 8.150 nan 0.000 0.489 214 A N 3.119 125.956 122.820 0.027 0.000 3.004 214 A HA 0.487 4.801 4.320 -0.010 0.000 0.286 214 A C 0.152 177.755 177.584 0.032 0.000 1.632 214 A CA -0.350 51.697 52.037 0.018 0.000 1.339 214 A CB -0.858 18.148 19.000 0.011 0.000 1.136 214 A HN 0.843 nan 8.150 nan 0.000 0.577 215 V N 2.906 122.821 119.914 0.002 0.000 2.493 215 V HA -0.024 4.090 4.120 -0.010 0.000 0.292 215 V C 0.890 176.960 176.094 -0.041 0.000 1.016 215 V CA 0.871 63.148 62.300 -0.039 0.000 1.097 215 V CB 0.430 32.104 31.823 -0.248 0.000 0.947 215 V HN 0.908 nan 8.190 nan 0.000 0.479 216 D N 4.226 124.665 120.400 0.065 0.000 2.427 216 D HA 0.106 4.740 4.640 -0.010 0.000 0.224 216 D C 0.315 176.637 176.300 0.036 0.000 1.157 216 D CA -0.320 53.714 54.000 0.057 0.000 0.828 216 D CB 0.005 40.860 40.800 0.092 0.000 0.974 216 D HN 0.436 nan 8.370 nan 0.000 0.498 217 L N 1.260 122.443 121.223 -0.067 0.000 2.467 217 L HA 0.216 4.550 4.340 -0.010 0.000 0.270 217 L C -1.558 175.285 176.870 -0.045 0.000 1.205 217 L CA -1.386 53.408 54.840 -0.077 0.000 0.828 217 L CB -0.029 41.894 42.059 -0.228 0.000 1.101 217 L HN -0.048 nan 8.230 nan 0.000 0.479 218 P HA 0.066 nan 4.420 nan 0.000 0.275 218 P C -0.065 177.237 177.300 0.002 0.000 1.228 218 P CA -0.358 62.743 63.100 0.003 0.000 0.786 218 P CB 1.135 32.846 31.700 0.018 0.000 0.927 219 A N 2.880 125.708 122.820 0.014 0.000 1.972 219 A HA 0.010 4.324 4.320 -0.010 0.000 0.219 219 A C 0.916 178.524 177.584 0.040 0.000 1.169 219 A CA 1.292 53.348 52.037 0.030 0.000 0.635 219 A CB -0.444 18.572 19.000 0.027 0.000 0.810 219 A HN 0.428 nan 8.150 nan 0.000 0.446 220 V N 1.337 121.271 119.914 0.033 0.000 2.357 220 V HA 0.345 4.459 4.120 -0.010 0.000 0.281 220 V C 0.192 176.307 176.094 0.036 0.000 1.015 220 V CA -0.302 62.020 62.300 0.036 0.000 0.827 220 V CB 0.918 32.760 31.823 0.032 0.000 1.018 220 V HN 0.521 nan 8.190 nan 0.000 0.432 221 S N 2.545 118.268 115.700 0.039 0.000 2.655 221 S HA 0.349 4.813 4.470 -0.010 0.000 0.265 221 S C 0.979 175.606 174.600 0.046 0.000 1.240 221 S CA -0.183 58.041 58.200 0.040 0.000 0.986 221 S CB 1.516 64.741 63.200 0.041 0.000 0.985 221 S HN 0.572 nan 8.310 nan 0.000 0.562 222 E N 0.641 120.868 120.200 0.046 0.000 2.110 222 E HA -0.113 4.231 4.350 -0.010 0.000 0.193 222 E C 1.843 178.479 176.600 0.059 0.000 0.988 222 E CA 1.214 57.644 56.400 0.049 0.000 0.804 222 E CB -0.207 29.520 29.700 0.045 0.000 0.745 222 E HN 0.645 nan 8.360 nan 0.000 0.458 223 K N 0.595 121.032 120.400 0.061 0.000 2.026 223 K HA -0.165 4.149 4.320 -0.010 0.000 0.208 223 K C 1.256 177.914 176.600 0.098 0.000 1.048 223 K CA 1.614 57.947 56.287 0.076 0.000 0.929 223 K CB -0.189 32.354 32.500 0.072 0.000 0.713 223 K HN 0.108 nan 8.250 nan 0.000 0.439 224 D N 0.953 121.400 120.400 0.078 0.000 2.117 224 D HA -0.147 4.487 4.640 -0.010 0.000 0.197 224 D C 2.075 178.408 176.300 0.055 0.000 0.987 224 D CA 1.009 55.047 54.000 0.064 0.000 0.829 224 D CB -0.243 40.587 40.800 0.050 0.000 0.961 224 D HN 0.293 nan 8.370 nan 0.000 0.460 225 I N 0.890 121.495 120.570 0.059 0.000 2.163 225 I HA -0.312 3.852 4.170 -0.010 0.000 0.243 225 I C 2.462 178.630 176.117 0.084 0.000 1.085 225 I CA 1.220 62.554 61.300 0.057 0.000 1.347 225 I CB -0.258 37.774 38.000 0.052 0.000 1.044 225 I HN -0.020 nan 8.210 nan 0.000 0.408 226 Q N 0.410 120.280 119.800 0.118 0.000 2.084 226 Q HA -0.229 4.105 4.340 -0.010 0.000 0.202 226 Q C 1.781 177.944 176.000 0.272 0.000 0.978 226 Q CA 1.649 57.569 55.803 0.194 0.000 0.844 226 Q CB -0.144 28.705 28.738 0.184 0.000 0.898 226 Q HN 0.489 nan 8.270 nan 0.000 0.426 227 D N 0.479 121.010 120.400 0.219 0.000 2.144 227 D HA -0.096 4.538 4.640 -0.010 0.000 0.200 227 D C 1.883 178.151 176.300 -0.054 0.000 0.978 227 D CA 0.869 54.938 54.000 0.115 0.000 0.833 227 D CB -0.078 40.742 40.800 0.034 0.000 0.961 227 D HN 0.203 nan 8.370 nan 0.000 0.470 228 L N 0.573 121.776 121.223 -0.034 0.000 2.093 228 L HA -0.121 4.213 4.340 -0.010 0.000 0.208 228 L C 2.309 179.163 176.870 -0.026 0.000 1.085 228 L CA 0.875 55.677 54.840 -0.063 0.000 0.755 228 L CB -0.202 41.836 42.059 -0.035 0.000 0.904 228 L HN -0.106 nan 8.230 nan 0.000 0.435 229 K N -0.216 120.205 120.400 0.034 0.000 2.057 229 K HA -0.186 4.128 4.320 -0.010 0.000 0.207 229 K C 2.027 178.654 176.600 0.045 0.000 1.049 229 K CA 1.447 57.762 56.287 0.046 0.000 0.931 229 K CB -0.715 31.835 32.500 0.083 0.000 0.714 229 K HN 0.171 nan 8.250 nan 0.000 0.440 230 F N 1.647 121.537 119.950 -0.099 0.000 2.126 230 F HA -0.141 4.379 4.527 -0.010 0.000 0.299 230 F C 2.128 177.829 175.800 -0.166 0.000 1.096 230 F CA 1.921 59.813 58.000 -0.180 0.000 1.255 230 F CB -0.680 38.035 39.000 -0.475 0.000 0.997 230 F HN 0.086 nan 8.300 nan 0.000 0.479 231 G N -0.057 108.636 108.800 -0.179 0.000 2.442 231 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.219 231 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.219 231 G C 1.732 176.495 174.900 -0.228 0.000 1.141 231 G CA 1.226 46.169 45.100 -0.262 0.000 0.763 231 G HN 0.361 nan 8.290 nan 0.000 0.554 232 V N 0.764 120.585 119.914 -0.155 0.000 2.295 232 V HA -0.179 3.935 4.120 -0.010 0.000 0.246 232 V C 2.659 178.671 176.094 -0.137 0.000 1.049 232 V CA 2.242 64.473 62.300 -0.114 0.000 1.024 232 V CB -0.573 31.211 31.823 -0.064 0.000 0.648 232 V HN 0.474 nan 8.190 nan 0.000 0.447 233 E N -0.318 119.780 120.200 -0.169 0.000 2.153 233 E HA -0.216 4.128 4.350 -0.010 0.000 0.194 233 E C 2.122 178.578 176.600 -0.240 0.000 0.988 233 E CA 0.968 57.264 56.400 -0.174 0.000 0.811 233 E CB -0.103 29.501 29.700 -0.160 0.000 0.746 233 E HN 0.538 nan 8.360 nan 0.000 0.466 234 Q N 0.409 119.981 119.800 -0.380 0.000 2.403 234 Q HA -0.044 4.290 4.340 -0.010 0.000 0.203 234 Q C -0.164 175.713 176.000 -0.204 0.000 0.932 234 Q CA 0.365 55.949 55.803 -0.365 0.000 0.945 234 Q CB 0.397 28.772 28.738 -0.604 0.000 1.045 234 Q HN 0.178 nan 8.270 nan 0.000 0.511 235 D N 0.110 120.413 120.400 -0.161 0.000 2.746 235 D HA -0.144 4.490 4.640 -0.010 0.000 0.236 235 D C -0.173 176.077 176.300 -0.083 0.000 1.129 235 D CA 0.607 54.549 54.000 -0.097 0.000 0.691 235 D CB -1.351 39.409 40.800 -0.066 0.000 1.077 235 D HN 0.168 nan 8.370 nan 0.000 0.432 236 V N -2.685 117.161 119.914 -0.113 0.000 3.096 236 V HA 0.233 4.347 4.120 -0.010 0.000 0.306 236 V C 1.405 177.459 176.094 -0.067 0.000 1.088 236 V CA 0.495 62.736 62.300 -0.099 0.000 1.129 236 V CB 1.187 32.924 31.823 -0.143 0.000 1.014 236 V HN 0.052 nan 8.190 nan 0.000 0.486 237 D N 2.527 122.895 120.400 -0.053 0.000 2.271 237 D HA 0.172 4.806 4.640 -0.010 0.000 0.206 237 D C 0.636 176.922 176.300 -0.023 0.000 0.967 237 D CA 1.480 55.471 54.000 -0.014 0.000 0.867 237 D CB 0.449 41.262 40.800 0.022 0.000 0.960 237 D HN 0.831 nan 8.370 nan 0.000 0.509 238 M N -1.279 118.270 119.600 -0.085 0.000 2.534 238 M HA 0.452 4.926 4.480 -0.010 0.000 0.280 238 M C -1.849 174.326 176.300 -0.208 0.000 1.217 238 M CA -0.882 54.368 55.300 -0.084 0.000 0.893 238 M CB 2.849 35.445 32.600 -0.007 0.000 1.730 238 M HN -0.435 nan 8.290 nan 0.000 0.483 239 V N 2.523 122.366 119.914 -0.118 0.000 2.495 239 V HA 0.561 4.675 4.120 -0.010 0.000 0.298 239 V C -1.258 174.878 176.094 0.070 0.000 1.031 239 V CA -0.364 61.854 62.300 -0.137 0.000 0.871 239 V CB 1.859 33.634 31.823 -0.079 0.000 0.988 239 V HN 0.677 nan 8.190 nan 0.000 0.432 240 F N 3.540 123.461 119.950 -0.049 0.000 2.335 240 F HA 0.629 5.151 4.527 -0.009 0.000 0.365 240 F C 0.714 176.481 175.800 -0.055 0.000 1.122 240 F CA -1.555 56.417 58.000 -0.048 0.000 1.151 240 F CB 0.854 39.831 39.000 -0.039 0.000 1.282 240 F HN 0.505 nan 8.300 nan 0.000 0.513 241 A N 2.766 125.660 122.820 0.124 0.000 2.302 241 A HA 0.528 4.842 4.320 -0.010 0.000 0.295 241 A C 0.408 177.998 177.584 0.010 0.000 1.235 241 A CA -0.359 51.708 52.037 0.050 0.000 0.876 241 A CB -0.011 19.007 19.000 0.029 0.000 1.133 241 A HN 0.595 nan 8.150 nan 0.000 0.533 242 S N 1.472 117.173 115.700 0.001 0.000 2.564 242 S HA 0.431 4.895 4.470 -0.010 0.000 0.278 242 S C -0.117 174.483 174.600 0.001 0.000 1.333 242 S CA -0.028 58.098 58.200 -0.124 0.000 1.048 242 S CB -0.312 62.821 63.200 -0.112 0.000 0.900 242 S HN 0.794 nan 8.310 nan 0.000 0.505 243 F N -0.297 119.654 119.950 0.003 0.000 3.074 243 F HA -0.158 4.364 4.527 -0.010 0.000 0.287 243 F C 0.169 175.964 175.800 -0.010 0.000 0.932 243 F CA -0.283 57.713 58.000 -0.008 0.000 0.995 243 F CB -1.733 37.255 39.000 -0.020 0.000 0.966 243 F HN 0.397 nan 8.300 nan 0.000 0.721 244 I N 1.048 121.668 120.570 0.083 0.000 2.587 244 I HA 0.008 4.172 4.170 -0.010 0.000 0.284 244 I C 1.509 177.657 176.117 0.052 0.000 1.134 244 I CA 0.620 61.947 61.300 0.046 0.000 1.410 244 I CB 0.924 38.923 38.000 -0.001 0.000 1.392 244 I HN 0.358 nan 8.210 nan 0.000 0.545 245 R N 5.011 125.534 120.500 0.039 0.000 2.307 245 R HA 0.157 4.491 4.340 -0.010 0.000 0.200 245 R C -0.174 176.130 176.300 0.007 0.000 0.893 245 R CA 0.241 56.363 56.100 0.037 0.000 1.042 245 R CB 0.599 30.921 30.300 0.037 0.000 1.059 245 R HN 0.647 nan 8.270 nan 0.000 0.530 246 K N -2.766 117.619 120.400 -0.026 0.000 2.642 246 K HA 0.443 4.757 4.320 -0.010 0.000 0.290 246 K C -0.169 176.360 176.600 -0.118 0.000 1.006 246 K CA -0.298 55.956 56.287 -0.054 0.000 0.869 246 K CB 0.927 33.408 32.500 -0.031 0.000 1.499 246 K HN -0.164 nan 8.250 nan 0.000 0.403 247 A N 1.091 123.817 122.820 -0.156 0.000 1.940 247 A HA -0.138 4.176 4.320 -0.010 0.000 0.219 247 A C 2.261 179.538 177.584 -0.512 0.000 1.176 247 A CA 2.441 54.282 52.037 -0.325 0.000 0.631 247 A CB -1.144 17.719 19.000 -0.229 0.000 0.814 247 A HN 0.870 nan 8.150 nan 0.000 0.446 248 A N 0.056 122.759 122.820 -0.195 0.000 1.986 248 A HA -0.229 4.085 4.320 -0.010 0.000 0.220 248 A C 1.703 179.249 177.584 -0.063 0.000 1.171 248 A CA 2.024 54.039 52.037 -0.037 0.000 0.640 248 A CB -0.579 18.446 19.000 0.042 0.000 0.811 248 A HN 0.503 nan 8.150 nan 0.000 0.451 249 D N -0.301 120.046 120.400 -0.089 0.000 2.117 249 D HA -0.085 4.549 4.640 -0.010 0.000 0.198 249 D C 2.081 178.342 176.300 -0.066 0.000 0.982 249 D CA 1.432 55.403 54.000 -0.048 0.000 0.828 249 D CB -0.505 40.277 40.800 -0.029 0.000 0.967 249 D HN 0.258 nan 8.370 nan 0.000 0.464 250 V N 0.878 120.699 119.914 -0.155 0.000 2.295 250 V HA -0.254 3.860 4.120 -0.010 0.000 0.246 250 V C 2.005 178.059 176.094 -0.068 0.000 1.049 250 V CA 1.745 63.961 62.300 -0.141 0.000 1.024 250 V CB -0.860 30.833 31.823 -0.216 0.000 0.648 250 V HN 0.327 nan 8.190 nan 0.000 0.447 251 H N -0.265 118.801 119.070 -0.007 0.000 2.387 251 H HA -0.198 4.352 4.556 -0.010 0.000 0.299 251 H C 2.395 177.723 175.328 0.000 0.000 1.099 251 H CA 1.469 57.515 56.048 -0.004 0.000 1.315 251 H CB 0.112 29.870 29.762 -0.006 0.000 1.380 251 H HN 0.431 nan 8.280 nan 0.000 0.513 252 E N 0.944 121.206 120.200 0.104 0.000 2.072 252 E HA -0.120 4.224 4.350 -0.010 0.000 0.191 252 E C 2.205 178.832 176.600 0.045 0.000 0.985 252 E CA 1.037 57.475 56.400 0.064 0.000 0.801 252 E CB -0.221 29.505 29.700 0.044 0.000 0.750 252 E HN 0.215 nan 8.360 nan 0.000 0.452 253 V N 0.653 120.586 119.914 0.032 0.000 2.343 253 V HA -0.240 3.874 4.120 -0.010 0.000 0.247 253 V C 2.541 178.650 176.094 0.025 0.000 1.051 253 V CA 2.082 64.395 62.300 0.021 0.000 1.036 253 V CB -0.611 31.218 31.823 0.010 0.000 0.654 253 V HN 0.209 nan 8.190 nan 0.000 0.451 254 R N 0.751 121.275 120.500 0.041 0.000 2.091 254 R HA -0.183 4.151 4.340 -0.010 0.000 0.238 254 R C 2.317 178.639 176.300 0.036 0.000 1.136 254 R CA 1.948 58.074 56.100 0.044 0.000 0.959 254 R CB -0.474 29.870 30.300 0.073 0.000 0.856 254 R HN 0.505 nan 8.270 nan 0.000 0.437 255 K N -0.183 120.243 120.400 0.042 0.000 2.097 255 K HA -0.087 4.227 4.320 -0.010 0.000 0.205 255 K C 1.771 178.385 176.600 0.023 0.000 1.050 255 K CA 1.282 57.588 56.287 0.030 0.000 0.938 255 K CB 0.009 32.530 32.500 0.034 0.000 0.718 255 K HN 0.138 nan 8.250 nan 0.000 0.442 256 I N 1.718 122.302 120.570 0.023 0.000 2.202 256 I HA -0.255 3.909 4.170 -0.010 0.000 0.242 256 I C 2.269 178.393 176.117 0.011 0.000 1.091 256 I CA 1.232 62.544 61.300 0.019 0.000 1.368 256 I CB -1.023 36.989 38.000 0.020 0.000 1.058 256 I HN 0.239 nan 8.210 nan 0.000 0.410 257 L N 0.252 121.478 121.223 0.006 0.000 2.079 257 L HA -0.074 4.260 4.340 -0.010 0.000 0.210 257 L C 1.651 178.522 176.870 0.001 0.000 1.081 257 L CA 0.990 55.828 54.840 -0.003 0.000 0.752 257 L CB -1.108 40.947 42.059 -0.006 0.000 0.896 257 L HN 0.486 nan 8.230 nan 0.000 0.433 258 G N 0.227 109.031 108.800 0.008 0.000 2.601 258 G HA2 -0.437 3.517 3.960 -0.010 0.000 0.261 258 G HA3 -0.437 3.517 3.960 -0.010 0.000 0.261 258 G C 0.527 175.430 174.900 0.005 0.000 1.289 258 G CA 0.666 45.770 45.100 0.008 0.000 0.920 258 G HN 0.313 nan 8.290 nan 0.000 0.571 259 E N 0.114 120.317 120.200 0.004 0.000 2.047 259 E HA -0.031 4.313 4.350 -0.010 0.000 0.191 259 E C 2.484 179.085 176.600 0.001 0.000 0.987 259 E CA 2.218 58.620 56.400 0.003 0.000 0.799 259 E CB -0.267 29.435 29.700 0.003 0.000 0.752 259 E HN 0.587 nan 8.360 nan 0.000 0.449 260 K N -0.910 119.489 120.400 -0.002 0.000 2.147 260 K HA -0.049 4.265 4.320 -0.010 0.000 0.205 260 K C 1.716 178.310 176.600 -0.010 0.000 1.049 260 K CA 1.168 57.450 56.287 -0.007 0.000 0.936 260 K CB -0.160 32.334 32.500 -0.010 0.000 0.722 260 K HN 0.227 nan 8.250 nan 0.000 0.446 261 G N 1.731 110.525 108.800 -0.010 0.000 3.371 261 G HA2 -0.067 3.888 3.960 -0.010 0.000 0.248 261 G HA3 -0.067 3.888 3.960 -0.010 0.000 0.248 261 G C 0.972 175.870 174.900 -0.002 0.000 1.161 261 G CA -0.306 44.786 45.100 -0.013 0.000 0.796 261 G HN 0.289 nan 8.290 nan 0.000 0.539 262 K N -0.187 120.216 120.400 0.004 0.000 2.280 262 K HA -0.028 4.286 4.320 -0.010 0.000 0.202 262 K C 1.246 177.858 176.600 0.020 0.000 1.047 262 K CA 1.328 57.622 56.287 0.013 0.000 0.942 262 K CB -0.206 32.301 32.500 0.013 0.000 0.739 262 K HN 0.270 nan 8.250 nan 0.000 0.457 263 N N 0.429 119.141 118.700 0.019 0.000 2.280 263 N HA 0.200 4.934 4.740 -0.010 0.000 0.192 263 N C -0.433 175.095 175.510 0.031 0.000 1.109 263 N CA -0.316 52.753 53.050 0.031 0.000 0.855 263 N CB 0.305 38.811 38.487 0.032 0.000 0.974 263 N HN 0.105 nan 8.380 nan 0.000 0.482 264 I N 1.850 122.429 120.570 0.015 0.000 2.471 264 I HA 0.030 4.194 4.170 -0.010 0.000 0.286 264 I C 0.181 176.310 176.117 0.020 0.000 1.079 264 I CA -0.336 60.968 61.300 0.007 0.000 1.398 264 I CB 0.583 38.570 38.000 -0.021 0.000 1.403 264 I HN -0.103 nan 8.210 nan 0.000 0.530 265 K N 7.415 127.835 120.400 0.033 0.000 2.298 265 K HA 0.439 4.753 4.320 -0.010 0.000 0.280 265 K C -0.411 176.216 176.600 0.044 0.000 1.032 265 K CA -0.201 56.115 56.287 0.048 0.000 0.958 265 K CB 1.030 33.571 32.500 0.068 0.000 0.978 265 K HN 0.494 nan 8.250 nan 0.000 0.472 266 I N 4.625 125.219 120.570 0.041 0.000 2.312 266 I HA 0.181 4.346 4.170 -0.010 0.000 0.290 266 I C -0.091 176.056 176.117 0.050 0.000 1.008 266 I CA -0.666 60.660 61.300 0.043 0.000 1.226 266 I CB 0.810 38.823 38.000 0.022 0.000 1.371 266 I HN 0.187 nan 8.210 nan 0.000 0.468 267 I N 5.373 126.007 120.570 0.107 0.000 2.312 267 I HA 0.231 4.395 4.170 -0.010 0.000 0.290 267 I C 0.330 176.467 176.117 0.034 0.000 1.008 267 I CA -0.178 61.165 61.300 0.072 0.000 1.226 267 I CB 1.113 39.195 38.000 0.137 0.000 1.371 267 I HN 0.438 nan 8.210 nan 0.000 0.468 268 S N 6.553 122.242 115.700 -0.018 0.000 2.489 268 S HA 0.303 4.767 4.470 -0.010 0.000 0.277 268 S C 0.220 174.794 174.600 -0.043 0.000 1.230 268 S CA -0.640 57.544 58.200 -0.026 0.000 1.053 268 S CB 0.711 63.885 63.200 -0.045 0.000 0.955 268 S HN 0.365 nan 8.310 nan 0.000 0.488 269 K N 2.906 123.270 120.400 -0.059 0.000 2.276 269 K HA 0.317 4.631 4.320 -0.010 0.000 0.285 269 K C -0.575 175.978 176.600 -0.080 0.000 1.062 269 K CA -0.398 55.824 56.287 -0.107 0.000 0.918 269 K CB 0.528 32.927 32.500 -0.168 0.000 1.055 269 K HN 0.418 nan 8.250 nan 0.000 0.477 270 I N 4.422 124.962 120.570 -0.050 0.000 2.301 270 I HA 0.041 4.205 4.170 -0.010 0.000 0.292 270 I C 0.747 176.829 176.117 -0.058 0.000 1.046 270 I CA 0.207 61.502 61.300 -0.009 0.000 1.282 270 I CB 0.420 38.448 38.000 0.045 0.000 1.409 270 I HN 0.798 nan 8.210 nan 0.000 0.484 271 E N 4.408 124.585 120.200 -0.039 0.000 2.945 271 E HA 0.179 4.523 4.350 -0.010 0.000 0.196 271 E C -0.639 176.008 176.600 0.079 0.000 0.965 271 E CA -0.532 55.845 56.400 -0.038 0.000 1.270 271 E CB 0.281 29.869 29.700 -0.185 0.000 1.045 271 E HN 0.671 nan 8.360 nan 0.000 0.474 272 N N -0.902 117.854 118.700 0.093 0.000 2.853 272 N HA 0.136 4.870 4.740 -0.010 0.000 0.258 272 N C 0.061 175.641 175.510 0.117 0.000 1.444 272 N CA -0.830 52.289 53.050 0.116 0.000 0.837 272 N CB 0.616 39.200 38.487 0.163 0.000 1.489 272 N HN 0.004 nan 8.380 nan 0.000 0.529 273 H N -0.798 118.284 119.070 0.020 0.000 2.353 273 H HA -0.067 4.483 4.556 -0.010 0.000 0.300 273 H C 1.252 176.588 175.328 0.015 0.000 1.090 273 H CA 1.726 57.777 56.048 0.006 0.000 1.327 273 H CB 0.434 30.197 29.762 0.001 0.000 1.383 273 H HN 0.775 nan 8.280 nan 0.000 0.508 274 E N -0.383 119.909 120.200 0.155 0.000 2.110 274 E HA -0.136 4.208 4.350 -0.010 0.000 0.193 274 E C 2.405 179.059 176.600 0.090 0.000 0.988 274 E CA 0.847 57.292 56.400 0.076 0.000 0.804 274 E CB -0.207 29.517 29.700 0.040 0.000 0.745 274 E HN 0.605 nan 8.360 nan 0.000 0.458 275 G N 0.329 109.191 108.800 0.104 0.000 2.422 275 G HA2 -0.224 3.730 3.960 -0.010 0.000 0.218 275 G HA3 -0.224 3.730 3.960 -0.010 0.000 0.218 275 G C 1.618 176.612 174.900 0.156 0.000 1.146 275 G CA 0.904 46.070 45.100 0.109 0.000 0.769 275 G HN 0.213 nan 8.290 nan 0.000 0.547 276 V N 0.556 120.546 119.914 0.128 0.000 2.307 276 V HA -0.131 3.983 4.120 -0.010 0.000 0.245 276 V C 2.889 179.065 176.094 0.137 0.000 1.045 276 V CA 1.879 64.239 62.300 0.100 0.000 1.024 276 V CB -0.471 31.364 31.823 0.019 0.000 0.651 276 V HN 0.295 nan 8.190 nan 0.000 0.449 277 R N 0.005 120.589 120.500 0.140 0.000 2.096 277 R HA -0.038 4.296 4.340 -0.010 0.000 0.235 277 R C 1.894 178.246 176.300 0.086 0.000 1.127 277 R CA 1.065 57.224 56.100 0.099 0.000 0.968 277 R CB -0.185 30.147 30.300 0.053 0.000 0.861 277 R HN 0.448 nan 8.270 nan 0.000 0.440 278 R N -0.233 120.320 120.500 0.087 0.000 2.515 278 R HA 0.059 4.393 4.340 -0.010 0.000 0.294 278 R C 0.933 177.265 176.300 0.054 0.000 1.021 278 R CA -0.273 55.857 56.100 0.051 0.000 1.081 278 R CB 0.058 30.368 30.300 0.017 0.000 1.263 278 R HN 0.133 nan 8.270 nan 0.000 0.557 279 F N 2.161 122.099 119.950 -0.019 0.000 2.126 279 F HA -0.241 4.280 4.527 -0.011 0.000 0.299 279 F C 1.508 177.289 175.800 -0.032 0.000 1.096 279 F CA 1.776 59.758 58.000 -0.030 0.000 1.255 279 F CB 0.148 39.128 39.000 -0.034 0.000 0.997 279 F HN 0.006 nan 8.300 nan 0.000 0.479 280 D N 0.371 120.719 120.400 -0.086 0.000 2.104 280 D HA -0.237 4.397 4.640 -0.010 0.000 0.194 280 D C 2.169 178.327 176.300 -0.236 0.000 0.994 280 D CA 1.862 55.760 54.000 -0.171 0.000 0.830 280 D CB -0.575 40.217 40.800 -0.014 0.000 0.959 280 D HN 0.695 nan 8.370 nan 0.000 0.452 281 E N 0.464 120.569 120.200 -0.159 0.000 2.152 281 E HA -0.102 4.242 4.350 -0.010 0.000 0.192 281 E C 2.224 178.706 176.600 -0.196 0.000 0.983 281 E CA 0.569 56.888 56.400 -0.134 0.000 0.818 281 E CB -0.387 29.269 29.700 -0.074 0.000 0.758 281 E HN 0.265 nan 8.360 nan 0.000 0.467 282 I N 0.667 121.076 120.570 -0.268 0.000 2.202 282 I HA -0.213 3.951 4.170 -0.010 0.000 0.242 282 I C 2.476 178.380 176.117 -0.355 0.000 1.091 282 I CA 0.603 61.730 61.300 -0.288 0.000 1.368 282 I CB -0.207 37.642 38.000 -0.251 0.000 1.058 282 I HN 0.165 nan 8.210 nan 0.000 0.410 283 L N 0.903 121.772 121.223 -0.591 0.000 2.042 283 L HA -0.244 4.090 4.340 -0.010 0.000 0.210 283 L C 2.507 179.229 176.870 -0.246 0.000 1.076 283 L CA 1.948 56.491 54.840 -0.496 0.000 0.749 283 L CB -0.827 40.817 42.059 -0.693 0.000 0.893 283 L HN 0.231 nan 8.230 nan 0.000 0.432 284 E N -0.146 119.932 120.200 -0.203 0.000 2.118 284 E HA -0.221 4.123 4.350 -0.010 0.000 0.195 284 E C 1.961 178.525 176.600 -0.060 0.000 0.992 284 E CA 1.423 57.762 56.400 -0.101 0.000 0.804 284 E CB -0.065 29.591 29.700 -0.073 0.000 0.741 284 E HN 0.611 nan 8.360 nan 0.000 0.458 285 A N 0.296 123.068 122.820 -0.081 0.000 2.067 285 A HA 0.049 4.363 4.320 -0.010 0.000 0.217 285 A C 1.456 179.015 177.584 -0.042 0.000 1.156 285 A CA 0.395 52.410 52.037 -0.036 0.000 0.683 285 A CB 0.091 18.993 19.000 -0.164 0.000 0.808 285 A HN 0.145 nan 8.150 nan 0.000 0.455 286 S N 0.124 115.775 115.700 -0.082 0.000 2.687 286 S HA 0.297 4.761 4.470 -0.010 0.000 0.283 286 S C 0.037 174.615 174.600 -0.036 0.000 1.170 286 S CA -0.544 57.618 58.200 -0.062 0.000 1.008 286 S CB 1.084 64.229 63.200 -0.091 0.000 1.026 286 S HN 0.387 nan 8.310 nan 0.000 0.541 287 D N 0.532 120.923 120.400 -0.016 0.000 2.305 287 D HA 0.230 4.864 4.640 -0.010 0.000 0.206 287 D C 0.856 177.131 176.300 -0.042 0.000 0.974 287 D CA 0.584 54.581 54.000 -0.004 0.000 0.871 287 D CB 0.328 41.141 40.800 0.023 0.000 0.947 287 D HN 0.640 nan 8.370 nan 0.000 0.516 288 G N -0.251 108.516 108.800 -0.055 0.000 2.430 288 G HA2 0.458 4.412 3.960 -0.010 0.000 0.300 288 G HA3 0.458 4.412 3.960 -0.010 0.000 0.300 288 G C -1.833 173.027 174.900 -0.067 0.000 1.330 288 G CA -0.589 44.459 45.100 -0.086 0.000 0.813 288 G HN -0.080 nan 8.290 nan 0.000 0.487 289 I N 0.445 120.973 120.570 -0.071 0.000 2.769 289 I HA 0.537 4.701 4.170 -0.010 0.000 0.298 289 I C -0.453 175.595 176.117 -0.116 0.000 1.128 289 I CA -0.689 60.587 61.300 -0.039 0.000 1.031 289 I CB 2.055 40.115 38.000 0.100 0.000 1.235 289 I HN 0.657 nan 8.210 nan 0.000 0.423 290 M N 5.216 124.728 119.600 -0.146 0.000 2.311 290 M HA 0.469 4.943 4.480 -0.010 0.000 0.325 290 M C -1.343 174.874 176.300 -0.138 0.000 1.061 290 M CA -0.730 54.444 55.300 -0.209 0.000 0.957 290 M CB 1.781 34.174 32.600 -0.345 0.000 1.646 290 M HN 0.279 nan 8.290 nan 0.000 0.434 291 V N 5.071 124.906 119.914 -0.132 0.000 2.352 291 V HA 0.271 4.385 4.120 -0.010 0.000 0.253 291 V C 0.541 176.564 176.094 -0.119 0.000 1.083 291 V CA -0.382 61.848 62.300 -0.117 0.000 0.993 291 V CB -0.002 31.753 31.823 -0.113 0.000 1.111 291 V HN 0.864 nan 8.190 nan 0.000 0.490 292 A N 5.784 128.529 122.820 -0.124 0.000 2.923 292 A HA 0.349 4.663 4.320 -0.010 0.000 0.306 292 A C 1.401 178.926 177.584 -0.098 0.000 1.542 292 A CA -0.393 51.566 52.037 -0.130 0.000 1.225 292 A CB -0.315 18.575 19.000 -0.184 0.000 1.147 292 A HN 0.836 nan 8.150 nan 0.000 0.542 293 R N 1.336 121.791 120.500 -0.075 0.000 2.189 293 R HA -0.085 4.249 4.340 -0.010 0.000 0.223 293 R C 2.208 178.484 176.300 -0.041 0.000 1.092 293 R CA 1.122 57.189 56.100 -0.055 0.000 0.989 293 R CB 0.034 30.310 30.300 -0.041 0.000 0.876 293 R HN 0.704 nan 8.270 nan 0.000 0.457 294 G N 1.506 110.286 108.800 -0.034 0.000 2.524 294 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.215 294 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.215 294 G C 0.985 175.880 174.900 -0.007 0.000 1.239 294 G CA 0.886 45.979 45.100 -0.012 0.000 0.798 294 G HN 0.191 nan 8.290 nan 0.000 0.557 295 D N 0.045 120.443 120.400 -0.003 0.000 2.178 295 D HA -0.076 4.558 4.640 -0.010 0.000 0.201 295 D C 2.463 178.773 176.300 0.018 0.000 0.980 295 D CA 0.558 54.586 54.000 0.047 0.000 0.842 295 D CB -0.064 40.806 40.800 0.117 0.000 0.948 295 D HN 0.165 nan 8.370 nan 0.000 0.472 296 L N 1.071 122.280 121.223 -0.024 0.000 2.046 296 L HA -0.044 4.290 4.340 -0.010 0.000 0.208 296 L C 2.197 179.030 176.870 -0.062 0.000 1.077 296 L CA 1.851 56.666 54.840 -0.042 0.000 0.747 296 L CB -0.855 41.164 42.059 -0.066 0.000 0.896 296 L HN -0.000 nan 8.230 nan 0.000 0.432 297 G N -1.356 107.409 108.800 -0.058 0.000 2.679 297 G HA2 -0.070 3.884 3.960 -0.010 0.000 0.212 297 G HA3 -0.070 3.884 3.960 -0.010 0.000 0.212 297 G C 1.419 176.256 174.900 -0.105 0.000 1.137 297 G CA 0.746 45.804 45.100 -0.069 0.000 0.787 297 G HN 0.498 nan 8.290 nan 0.000 0.534 298 I N -0.531 119.970 120.570 -0.116 0.000 2.927 298 I HA 0.095 4.259 4.170 -0.010 0.000 0.268 298 I C 2.303 178.283 176.117 -0.228 0.000 1.153 298 I CA 0.241 61.407 61.300 -0.223 0.000 1.459 298 I CB 0.082 37.981 38.000 -0.169 0.000 1.149 298 I HN -0.047 nan 8.210 nan 0.000 0.443 299 E N 1.722 121.861 120.200 -0.101 0.000 2.106 299 E HA -0.005 4.339 4.350 -0.010 0.000 0.192 299 E C 0.861 177.420 176.600 -0.068 0.000 0.984 299 E CA 0.897 57.268 56.400 -0.049 0.000 0.806 299 E CB 0.097 29.810 29.700 0.021 0.000 0.750 299 E HN 0.543 nan 8.360 nan 0.000 0.458 300 I N -2.175 118.327 120.570 -0.114 0.000 2.910 300 I HA 0.465 4.629 4.170 -0.010 0.000 0.310 300 I C -2.668 173.373 176.117 -0.127 0.000 1.043 300 I CA -3.011 58.196 61.300 -0.155 0.000 1.053 300 I CB 2.074 39.916 38.000 -0.264 0.000 1.242 300 I HN -0.354 nan 8.210 nan 0.000 0.452 301 P HA 0.015 nan 4.420 nan 0.000 0.262 301 P C 0.391 177.656 177.300 -0.058 0.000 1.182 301 P CA 0.300 63.359 63.100 -0.067 0.000 0.761 301 P CB 0.960 32.634 31.700 -0.043 0.000 0.795 302 A N 5.114 127.909 122.820 -0.042 0.000 1.978 302 A HA -0.215 4.099 4.320 -0.010 0.000 0.220 302 A C 1.800 179.401 177.584 0.027 0.000 1.170 302 A CA 1.574 53.599 52.037 -0.020 0.000 0.636 302 A CB -0.847 18.143 19.000 -0.016 0.000 0.810 302 A HN 0.659 nan 8.150 nan 0.000 0.448 303 E N 0.428 120.654 120.200 0.043 0.000 2.472 303 E HA -0.153 4.191 4.350 -0.010 0.000 0.200 303 E C 1.152 177.862 176.600 0.184 0.000 1.046 303 E CA 1.206 57.675 56.400 0.115 0.000 0.871 303 E CB -0.246 29.507 29.700 0.088 0.000 0.806 303 E HN 0.663 nan 8.360 nan 0.000 0.533 304 K N 0.514 120.934 120.400 0.032 0.000 2.367 304 K HA 0.138 4.452 4.320 -0.010 0.000 0.194 304 K C 1.931 178.413 176.600 -0.197 0.000 1.027 304 K CA 0.192 56.407 56.287 -0.120 0.000 1.075 304 K CB 0.589 32.996 32.500 -0.155 0.000 0.845 304 K HN -0.077 nan 8.250 nan 0.000 0.529 305 V N 1.946 121.830 119.914 -0.051 0.000 2.332 305 V HA -0.283 3.831 4.120 -0.010 0.000 0.248 305 V C 2.073 178.125 176.094 -0.071 0.000 1.055 305 V CA 1.992 64.253 62.300 -0.064 0.000 1.038 305 V CB -0.677 31.139 31.823 -0.012 0.000 0.651 305 V HN 0.366 nan 8.190 nan 0.000 0.450 306 F N 0.034 119.942 119.950 -0.070 0.000 2.269 306 F HA -0.102 4.417 4.527 -0.013 0.000 0.301 306 F C 1.867 177.621 175.800 -0.077 0.000 1.082 306 F CA 1.364 59.324 58.000 -0.066 0.000 1.360 306 F CB -1.087 37.884 39.000 -0.049 0.000 1.041 306 F HN 0.090 nan 8.300 nan 0.000 0.512 307 L N 0.814 121.415 121.223 -1.037 0.000 2.027 307 L HA -0.067 4.267 4.340 -0.010 0.000 0.206 307 L C 3.014 179.647 176.870 -0.396 0.000 1.074 307 L CA 1.187 55.563 54.840 -0.773 0.000 0.745 307 L CB -1.227 40.384 42.059 -0.747 0.000 0.898 307 L HN 0.314 nan 8.230 nan 0.000 0.433 308 A N -0.445 122.175 122.820 -0.334 0.000 1.902 308 A HA -0.280 4.035 4.320 -0.010 0.000 0.217 308 A C 2.281 179.716 177.584 -0.249 0.000 1.181 308 A CA 1.866 53.742 52.037 -0.269 0.000 0.623 308 A CB -0.618 18.246 19.000 -0.227 0.000 0.818 308 A HN 0.505 nan 8.150 nan 0.000 0.443 309 Q N -0.144 119.545 119.800 -0.185 0.000 2.061 309 Q HA -0.231 4.103 4.340 -0.010 0.000 0.204 309 Q C 1.969 177.886 176.000 -0.138 0.000 0.984 309 Q CA 2.066 57.787 55.803 -0.137 0.000 0.846 309 Q CB -0.156 28.546 28.738 -0.060 0.000 0.902 309 Q HN 0.672 nan 8.270 nan 0.000 0.421 310 K N -0.086 120.245 120.400 -0.116 0.000 2.057 310 K HA -0.115 4.199 4.320 -0.010 0.000 0.206 310 K C 2.207 178.721 176.600 -0.143 0.000 1.050 310 K CA 1.275 57.505 56.287 -0.094 0.000 0.935 310 K CB -0.205 32.271 32.500 -0.039 0.000 0.715 310 K HN 0.314 nan 8.250 nan 0.000 0.439 311 M N 1.283 120.765 119.600 -0.197 0.000 2.086 311 M HA -0.161 4.313 4.480 -0.010 0.000 0.261 311 M C 1.914 178.030 176.300 -0.306 0.000 1.067 311 M CA 1.771 56.935 55.300 -0.226 0.000 1.116 311 M CB -0.305 32.144 32.600 -0.252 0.000 1.348 311 M HN 0.127 nan 8.290 nan 0.000 0.407 312 I N 0.066 120.384 120.570 -0.419 0.000 2.202 312 I HA -0.324 3.840 4.170 -0.010 0.000 0.242 312 I C 2.376 178.344 176.117 -0.248 0.000 1.091 312 I CA 1.080 62.029 61.300 -0.583 0.000 1.368 312 I CB -0.375 37.266 38.000 -0.598 0.000 1.058 312 I HN 0.259 nan 8.210 nan 0.000 0.410 313 I N 0.700 121.169 120.570 -0.169 0.000 2.179 313 I HA -0.232 3.932 4.170 -0.010 0.000 0.242 313 I C 2.696 178.769 176.117 -0.073 0.000 1.088 313 I CA 1.667 62.910 61.300 -0.095 0.000 1.357 313 I CB -0.977 36.975 38.000 -0.079 0.000 1.051 313 I HN 0.280 nan 8.210 nan 0.000 0.409 314 G N 0.774 109.521 108.800 -0.088 0.000 2.446 314 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.217 314 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.217 314 G C 1.819 176.696 174.900 -0.039 0.000 1.168 314 G CA 0.547 45.606 45.100 -0.068 0.000 0.771 314 G HN 0.303 nan 8.290 nan 0.000 0.551 315 R N -0.703 119.783 120.500 -0.023 0.000 2.092 315 R HA -0.014 4.320 4.340 -0.010 0.000 0.231 315 R C 2.681 179.038 176.300 0.096 0.000 1.119 315 R CA 1.095 57.236 56.100 0.068 0.000 0.970 315 R CB -0.589 29.826 30.300 0.192 0.000 0.864 315 R HN 0.391 nan 8.270 nan 0.000 0.440 316 C N 0.621 119.976 119.300 0.092 0.000 2.446 316 C HA -0.043 4.411 4.460 -0.010 0.000 0.277 316 C C 2.202 177.190 174.990 -0.003 0.000 1.275 316 C CA 0.661 59.716 59.018 0.062 0.000 1.727 316 C CB -1.184 26.584 27.740 0.048 0.000 2.010 316 C HN 0.571 nan 8.230 nan 0.000 0.486 317 N N 0.178 118.864 118.700 -0.024 0.000 2.104 317 N HA -0.200 4.534 4.740 -0.010 0.000 0.190 317 N C 2.024 177.490 175.510 -0.073 0.000 1.024 317 N CA 1.005 54.025 53.050 -0.050 0.000 0.853 317 N CB -0.250 38.207 38.487 -0.051 0.000 1.008 317 N HN 0.501 nan 8.380 nan 0.000 0.424 318 R N 0.821 121.291 120.500 -0.051 0.000 2.120 318 R HA -0.036 4.298 4.340 -0.010 0.000 0.234 318 R C 1.880 178.147 176.300 -0.055 0.000 1.123 318 R CA 1.269 57.335 56.100 -0.057 0.000 0.975 318 R CB -0.030 30.253 30.300 -0.028 0.000 0.866 318 R HN 0.164 nan 8.270 nan 0.000 0.446 319 A N -0.578 122.223 122.820 -0.030 0.000 2.132 319 A HA 0.197 4.511 4.320 -0.010 0.000 0.213 319 A C 1.343 178.912 177.584 -0.024 0.000 1.154 319 A CA 0.721 52.745 52.037 -0.021 0.000 0.753 319 A CB -0.104 18.891 19.000 -0.008 0.000 0.826 319 A HN 0.511 nan 8.150 nan 0.000 0.469 320 G N -0.414 108.360 108.800 -0.043 0.000 2.176 320 G HA2 -0.260 3.694 3.960 -0.010 0.000 0.252 320 G HA3 -0.260 3.694 3.960 -0.010 0.000 0.252 320 G C 0.033 174.965 174.900 0.054 0.000 1.024 320 G CA 0.658 45.751 45.100 -0.012 0.000 0.755 320 G HN 0.567 nan 8.290 nan 0.000 0.507 321 K N 0.477 120.877 120.400 0.000 0.000 2.182 321 K HA 0.454 4.768 4.320 -0.010 0.000 0.262 321 K C -2.468 174.048 176.600 -0.141 0.000 0.957 321 K CA -2.178 54.083 56.287 -0.043 0.000 0.842 321 K CB 1.773 34.251 32.500 -0.037 0.000 1.099 321 K HN -0.056 nan 8.250 nan 0.000 0.438 322 P HA -0.074 nan 4.420 nan 0.000 0.264 322 P C -1.029 176.152 177.300 -0.199 0.000 1.183 322 P CA -0.120 62.749 63.100 -0.383 0.000 0.763 322 P CB 0.592 31.949 31.700 -0.572 0.000 0.807 323 V N 5.435 125.255 119.914 -0.156 0.000 2.638 323 V HA 0.497 4.611 4.120 -0.010 0.000 0.306 323 V C -0.826 175.192 176.094 -0.126 0.000 1.052 323 V CA -0.851 61.380 62.300 -0.114 0.000 0.885 323 V CB 1.397 33.178 31.823 -0.069 0.000 0.999 323 V HN 0.284 nan 8.190 nan 0.000 0.424 324 I N 6.320 126.798 120.570 -0.154 0.000 2.354 324 I HA 0.418 4.582 4.170 -0.010 0.000 0.292 324 I C -0.088 175.946 176.117 -0.138 0.000 0.989 324 I CA -0.364 60.838 61.300 -0.164 0.000 1.188 324 I CB 1.547 39.382 38.000 -0.274 0.000 1.342 324 I HN 0.614 nan 8.210 nan 0.000 0.457 325 C N 6.648 125.889 119.300 -0.099 0.000 2.347 325 C HA 0.827 5.281 4.460 -0.010 0.000 0.353 325 C C 0.503 175.447 174.990 -0.077 0.000 1.273 325 C CA -0.142 58.827 59.018 -0.081 0.000 1.861 325 C CB -0.703 27.006 27.740 -0.052 0.000 2.420 325 C HN 0.862 nan 8.230 nan 0.000 0.542 326 A N 4.640 127.411 122.820 -0.081 0.000 2.413 326 A HA 0.915 5.229 4.320 -0.010 0.000 0.307 326 A C -0.139 177.420 177.584 -0.042 0.000 1.087 326 A CA -0.166 51.830 52.037 -0.067 0.000 0.750 326 A CB 1.028 19.968 19.000 -0.100 0.000 1.296 326 A HN 1.339 nan 8.150 nan 0.000 0.423 327 T N 1.330 115.872 114.554 -0.020 0.000 0.643 327 T HA -0.085 4.259 4.350 -0.010 0.000 0.764 327 T C 0.038 174.739 174.700 0.002 0.000 0.990 327 T CA 0.644 62.741 62.100 -0.006 0.000 4.027 327 T CB -1.343 67.516 68.868 -0.014 0.000 2.276 327 T HN 1.465 nan 8.240 nan 0.000 0.395 328 Q N 0.174 119.982 119.800 0.014 0.000 2.481 328 Q HA -0.261 4.073 4.340 -0.010 0.000 0.258 328 Q C 1.553 177.560 176.000 0.012 0.000 0.961 328 Q CA 1.451 57.264 55.803 0.016 0.000 1.121 328 Q CB -1.087 27.659 28.738 0.015 0.000 1.503 328 Q HN 0.845 nan 8.270 nan 0.000 0.544 329 M N -0.571 119.036 119.600 0.011 0.000 2.159 329 M HA -0.119 4.356 4.480 -0.010 0.000 0.263 329 M C 1.219 177.526 176.300 0.012 0.000 1.063 329 M CA 1.535 56.840 55.300 0.008 0.000 1.110 329 M CB 0.110 32.714 32.600 0.007 0.000 1.374 329 M HN 0.253 nan 8.290 nan 0.000 0.411 330 L N -0.602 120.633 121.223 0.019 0.000 3.255 330 L HA 0.164 4.498 4.340 -0.010 0.000 0.293 330 L C 1.171 178.057 176.870 0.027 0.000 1.302 330 L CA -0.356 54.496 54.840 0.021 0.000 0.977 330 L CB 0.268 42.342 42.059 0.026 0.000 1.390 330 L HN 0.069 nan 8.230 nan 0.000 0.588 331 E N 1.318 121.534 120.200 0.026 0.000 2.097 331 E HA -0.255 4.089 4.350 -0.010 0.000 0.196 331 E C 2.169 178.791 176.600 0.037 0.000 1.000 331 E CA 2.117 58.536 56.400 0.033 0.000 0.804 331 E CB 0.188 29.905 29.700 0.028 0.000 0.740 331 E HN 0.511 nan 8.360 nan 0.000 0.454 332 S N -0.532 115.184 115.700 0.028 0.000 2.442 332 S HA -0.152 4.312 4.470 -0.010 0.000 0.236 332 S C 1.858 176.481 174.600 0.040 0.000 1.007 332 S CA 1.153 59.370 58.200 0.028 0.000 0.965 332 S CB -0.358 62.849 63.200 0.012 0.000 0.773 332 S HN 0.314 nan 8.310 nan 0.000 0.504 333 M N 0.631 120.257 119.600 0.043 0.000 2.686 333 M HA 0.173 4.647 4.480 -0.010 0.000 0.246 333 M C 1.538 177.929 176.300 0.153 0.000 1.096 333 M CA 0.598 55.939 55.300 0.068 0.000 1.076 333 M CB -0.631 31.999 32.600 0.050 0.000 1.504 333 M HN 0.346 nan 8.290 nan 0.000 0.524 334 I N 0.297 120.936 120.570 0.115 0.000 2.264 334 I HA -0.296 3.868 4.170 -0.010 0.000 0.248 334 I C 2.208 178.417 176.117 0.154 0.000 1.111 334 I CA 1.224 62.593 61.300 0.114 0.000 1.382 334 I CB -0.216 37.826 38.000 0.070 0.000 1.060 334 I HN 0.232 nan 8.210 nan 0.000 0.418 335 K N 0.125 120.623 120.400 0.163 0.000 2.435 335 K HA 0.282 4.596 4.320 -0.010 0.000 0.199 335 K C 0.157 176.921 176.600 0.273 0.000 1.153 335 K CA 0.373 56.772 56.287 0.185 0.000 0.974 335 K CB 0.617 33.177 32.500 0.100 0.000 0.997 335 K HN 0.212 nan 8.250 nan 0.000 0.547 336 K N 1.268 121.755 120.400 0.145 0.000 2.259 336 K HA 0.260 4.574 4.320 -0.010 0.000 0.249 336 K C -2.133 174.193 176.600 -0.457 0.000 0.942 336 K CA -1.909 54.330 56.287 -0.079 0.000 0.816 336 K CB 2.166 34.631 32.500 -0.059 0.000 1.155 336 K HN -0.282 nan 8.250 nan 0.000 0.428 337 P HA -0.026 nan 4.420 nan 0.000 0.241 337 P C -0.484 176.588 177.300 -0.381 0.000 1.191 337 P CA 0.626 63.144 63.100 -0.969 0.000 0.771 337 P CB 0.562 31.774 31.700 -0.813 0.000 0.929 338 R N 0.309 120.665 120.500 -0.240 0.000 2.744 338 R HA 0.484 4.818 4.340 -0.010 0.000 0.279 338 R C -2.624 173.627 176.300 -0.083 0.000 0.977 338 R CA -2.155 53.870 56.100 -0.125 0.000 0.906 338 R CB 1.963 32.205 30.300 -0.097 0.000 1.197 338 R HN -0.029 nan 8.270 nan 0.000 0.463 339 P HA 0.072 nan 4.420 nan 0.000 0.278 339 P C -0.311 176.974 177.300 -0.025 0.000 1.266 339 P CA -0.381 62.702 63.100 -0.028 0.000 0.807 339 P CB 0.706 32.397 31.700 -0.015 0.000 1.094 340 T N -1.160 113.384 114.554 -0.016 0.000 2.788 340 T HA 0.205 4.549 4.350 -0.010 0.000 0.287 340 T C 1.463 176.154 174.700 -0.016 0.000 1.007 340 T CA -0.599 61.492 62.100 -0.015 0.000 1.005 340 T CB 0.446 69.308 68.868 -0.010 0.000 1.012 340 T HN 0.178 nan 8.240 nan 0.000 0.530 341 R N 0.719 121.209 120.500 -0.017 0.000 2.115 341 R HA 0.050 4.384 4.340 -0.010 0.000 0.230 341 R C 2.657 178.946 176.300 -0.019 0.000 1.111 341 R CA 1.406 57.494 56.100 -0.019 0.000 0.976 341 R CB -1.791 28.497 30.300 -0.020 0.000 0.870 341 R HN 0.850 nan 8.270 nan 0.000 0.445 342 A N 1.339 124.148 122.820 -0.018 0.000 1.933 342 A HA -0.169 4.145 4.320 -0.010 0.000 0.218 342 A C 2.025 179.601 177.584 -0.015 0.000 1.175 342 A CA 1.405 53.431 52.037 -0.019 0.000 0.628 342 A CB -0.278 18.711 19.000 -0.018 0.000 0.814 342 A HN 0.357 nan 8.150 nan 0.000 0.444 343 E N -0.646 119.548 120.200 -0.010 0.000 2.072 343 E HA -0.062 4.282 4.350 -0.010 0.000 0.191 343 E C 2.166 178.763 176.600 -0.006 0.000 0.985 343 E CA 0.711 57.107 56.400 -0.005 0.000 0.801 343 E CB -0.379 29.320 29.700 -0.002 0.000 0.750 343 E HN 0.592 nan 8.360 nan 0.000 0.452 344 G N 1.147 109.941 108.800 -0.009 0.000 2.446 344 G HA2 -0.356 3.598 3.960 -0.010 0.000 0.217 344 G HA3 -0.356 3.598 3.960 -0.010 0.000 0.217 344 G C 1.726 176.620 174.900 -0.010 0.000 1.168 344 G CA 1.325 46.419 45.100 -0.010 0.000 0.771 344 G HN 0.399 nan 8.290 nan 0.000 0.551 345 S N 0.645 116.337 115.700 -0.014 0.000 2.368 345 S HA -0.160 4.304 4.470 -0.010 0.000 0.224 345 S C 1.947 176.540 174.600 -0.011 0.000 1.029 345 S CA 1.919 60.110 58.200 -0.015 0.000 0.988 345 S CB -0.435 62.751 63.200 -0.022 0.000 0.838 345 S HN 0.341 nan 8.310 nan 0.000 0.462 346 D N 1.096 121.490 120.400 -0.010 0.000 2.104 346 D HA -0.101 4.533 4.640 -0.010 0.000 0.194 346 D C 1.876 178.175 176.300 -0.002 0.000 0.994 346 D CA 1.588 55.584 54.000 -0.006 0.000 0.830 346 D CB -0.427 40.370 40.800 -0.006 0.000 0.959 346 D HN 0.311 nan 8.370 nan 0.000 0.452 347 V N 0.754 120.667 119.914 -0.001 0.000 2.295 347 V HA -0.222 3.892 4.120 -0.010 0.000 0.246 347 V C 2.598 178.694 176.094 0.003 0.000 1.049 347 V CA 1.861 64.162 62.300 0.002 0.000 1.024 347 V CB -1.045 30.781 31.823 0.005 0.000 0.648 347 V HN 0.353 nan 8.190 nan 0.000 0.447 348 A N 0.289 123.110 122.820 0.002 0.000 1.883 348 A HA -0.248 4.066 4.320 -0.010 0.000 0.217 348 A C 2.093 179.685 177.584 0.013 0.000 1.186 348 A CA 2.110 54.151 52.037 0.006 0.000 0.624 348 A CB -0.693 18.308 19.000 0.001 0.000 0.822 348 A HN 0.600 nan 8.150 nan 0.000 0.444 349 N N 0.110 118.817 118.700 0.012 0.000 2.244 349 N HA -0.067 4.668 4.740 -0.010 0.000 0.183 349 N C 1.885 177.405 175.510 0.016 0.000 1.016 349 N CA 1.235 54.297 53.050 0.020 0.000 0.866 349 N CB -0.357 38.139 38.487 0.015 0.000 0.980 349 N HN 0.488 nan 8.380 nan 0.000 0.430 350 A N 0.788 123.613 122.820 0.008 0.000 1.902 350 A HA -0.066 4.248 4.320 -0.010 0.000 0.217 350 A C 2.506 180.091 177.584 0.001 0.000 1.181 350 A CA 1.092 53.129 52.037 -0.000 0.000 0.623 350 A CB -0.630 18.366 19.000 -0.007 0.000 0.818 350 A HN 0.088 nan 8.150 nan 0.000 0.443 351 V N 0.119 120.037 119.914 0.008 0.000 2.307 351 V HA -0.235 3.879 4.120 -0.010 0.000 0.245 351 V C 2.550 178.654 176.094 0.017 0.000 1.045 351 V CA 1.863 64.171 62.300 0.013 0.000 1.024 351 V CB -0.751 31.083 31.823 0.017 0.000 0.651 351 V HN 0.568 nan 8.190 nan 0.000 0.449 352 L N -0.204 121.034 121.223 0.025 0.000 2.083 352 L HA -0.199 4.135 4.340 -0.010 0.000 0.209 352 L C 2.357 179.236 176.870 0.015 0.000 1.083 352 L CA 1.496 56.358 54.840 0.036 0.000 0.752 352 L CB -0.763 41.336 42.059 0.068 0.000 0.899 352 L HN 0.342 nan 8.230 nan 0.000 0.433 353 D N 0.022 120.427 120.400 0.007 0.000 2.144 353 D HA -0.108 4.526 4.640 -0.010 0.000 0.199 353 D C 1.647 177.933 176.300 -0.024 0.000 0.984 353 D CA 1.631 55.624 54.000 -0.011 0.000 0.834 353 D CB 0.010 40.803 40.800 -0.012 0.000 0.955 353 D HN 0.459 nan 8.370 nan 0.000 0.465 354 G N -0.804 107.987 108.800 -0.016 0.000 2.173 354 G HA2 -0.032 3.922 3.960 -0.010 0.000 0.142 354 G HA3 -0.032 3.922 3.960 -0.010 0.000 0.142 354 G C 0.308 175.198 174.900 -0.017 0.000 1.019 354 G CA 0.085 45.176 45.100 -0.015 0.000 0.699 354 G HN 0.533 nan 8.290 nan 0.000 0.495 355 A N 0.471 123.278 122.820 -0.020 0.000 2.546 355 A HA 0.469 4.783 4.320 -0.010 0.000 0.243 355 A C 1.275 178.848 177.584 -0.019 0.000 1.063 355 A CA 0.987 53.005 52.037 -0.031 0.000 0.757 355 A CB 0.240 19.220 19.000 -0.033 0.000 0.991 355 A HN 0.285 nan 8.150 nan 0.000 0.503 356 D N 0.870 121.248 120.400 -0.036 0.000 2.123 356 D HA -0.038 4.596 4.640 -0.010 0.000 0.200 356 D C 0.200 176.498 176.300 -0.004 0.000 0.976 356 D CA 1.310 55.298 54.000 -0.020 0.000 0.831 356 D CB 0.123 40.875 40.800 -0.080 0.000 0.974 356 D HN 0.547 nan 8.370 nan 0.000 0.469 357 C N 0.605 119.886 119.300 -0.031 0.000 2.707 357 C HA 0.622 5.076 4.460 -0.010 0.000 0.313 357 C C 0.048 175.021 174.990 -0.029 0.000 1.209 357 C CA -1.002 58.005 59.018 -0.018 0.000 1.635 357 C CB 1.801 29.523 27.740 -0.028 0.000 2.206 357 C HN 0.171 nan 8.230 nan 0.000 0.485 358 I N 0.312 120.876 120.570 -0.011 0.000 2.797 358 I HA 0.805 4.969 4.170 -0.010 0.000 0.307 358 I C -0.783 175.331 176.117 -0.006 0.000 1.033 358 I CA -0.821 60.471 61.300 -0.014 0.000 1.071 358 I CB 1.754 39.755 38.000 0.001 0.000 1.255 358 I HN 0.669 nan 8.210 nan 0.000 0.445 359 M N 4.080 123.675 119.600 -0.009 0.000 2.572 359 M HA 0.643 5.117 4.480 -0.010 0.000 0.299 359 M C -2.049 174.265 176.300 0.022 0.000 1.205 359 M CA -0.690 54.614 55.300 0.007 0.000 0.876 359 M CB 2.729 35.319 32.600 -0.016 0.000 1.728 359 M HN 0.628 nan 8.290 nan 0.000 0.458 360 L N 1.624 122.871 121.223 0.041 0.000 2.365 360 L HA 0.564 4.898 4.340 -0.010 0.000 0.273 360 L C -0.328 176.579 176.870 0.061 0.000 1.000 360 L CA -0.306 54.562 54.840 0.047 0.000 0.819 360 L CB 2.276 44.365 42.059 0.050 0.000 1.284 360 L HN 0.800 nan 8.230 nan 0.000 0.418 361 S N 0.826 116.562 115.700 0.060 0.000 3.200 361 S HA 0.179 4.643 4.470 -0.010 0.000 0.173 361 S C 1.529 176.173 174.600 0.072 0.000 0.768 361 S CA 0.394 58.638 58.200 0.073 0.000 1.018 361 S CB -0.157 63.084 63.200 0.067 0.000 0.769 361 S HN 0.868 nan 8.310 nan 0.000 0.736 362 G N 1.226 110.065 108.800 0.066 0.000 2.462 362 G HA2 -0.191 3.763 3.960 -0.010 0.000 0.220 362 G HA3 -0.191 3.763 3.960 -0.010 0.000 0.220 362 G C 1.001 175.936 174.900 0.058 0.000 1.121 362 G CA 1.145 46.281 45.100 0.060 0.000 0.758 362 G HN 0.537 nan 8.290 nan 0.000 0.559 363 E N 0.096 120.332 120.200 0.061 0.000 2.130 363 E HA -0.121 4.223 4.350 -0.010 0.000 0.196 363 E C 2.749 179.389 176.600 0.068 0.000 0.998 363 E CA 1.902 58.342 56.400 0.068 0.000 0.806 363 E CB -0.217 29.521 29.700 0.064 0.000 0.738 363 E HN 0.623 nan 8.360 nan 0.000 0.459 364 T N -2.985 111.607 114.554 0.063 0.000 3.000 364 T HA 0.374 4.718 4.350 -0.010 0.000 0.248 364 T C 1.957 176.692 174.700 0.058 0.000 1.034 364 T CA 0.234 62.369 62.100 0.059 0.000 1.060 364 T CB 0.148 69.051 68.868 0.059 0.000 0.983 364 T HN 0.140 nan 8.240 nan 0.000 0.482 365 A N 3.085 125.945 122.820 0.067 0.000 1.897 365 A HA 0.097 4.411 4.320 -0.010 0.000 0.215 365 A C 2.214 179.831 177.584 0.055 0.000 1.181 365 A CA 1.557 53.638 52.037 0.074 0.000 0.620 365 A CB -0.309 18.746 19.000 0.092 0.000 0.821 365 A HN 0.709 nan 8.150 nan 0.000 0.443 366 K N -1.991 118.434 120.400 0.041 0.000 2.529 366 K HA 0.265 4.579 4.320 -0.010 0.000 0.215 366 K C 0.874 177.479 176.600 0.008 0.000 1.286 366 K CA 0.374 56.674 56.287 0.021 0.000 0.997 366 K CB -0.091 32.418 32.500 0.015 0.000 1.063 366 K HN 0.239 nan 8.250 nan 0.000 0.590 367 G N 1.091 109.903 108.800 0.020 0.000 2.684 367 G HA2 0.028 3.982 3.960 -0.010 0.000 0.255 367 G HA3 0.028 3.982 3.960 -0.010 0.000 0.255 367 G C -0.235 174.639 174.900 -0.045 0.000 1.219 367 G CA -0.232 44.878 45.100 0.017 0.000 0.901 367 G HN 0.129 nan 8.290 nan 0.000 0.548 368 D N -1.168 119.169 120.400 -0.106 0.000 2.349 368 D HA 0.042 4.676 4.640 -0.010 0.000 0.215 368 D C -0.100 175.793 176.300 -0.678 0.000 1.016 368 D CA 0.910 54.676 54.000 -0.391 0.000 0.870 368 D CB 0.276 40.766 40.800 -0.517 0.000 0.917 368 D HN 0.385 nan 8.370 nan 0.000 0.524 369 Y N -0.372 119.937 120.300 0.016 0.000 2.555 369 Y HA 0.214 4.758 4.550 -0.010 0.000 0.317 369 Y C -1.668 174.244 175.900 0.020 0.000 0.928 369 Y CA -1.646 56.464 58.100 0.017 0.000 1.116 369 Y CB 1.129 39.599 38.460 0.016 0.000 1.169 369 Y HN -0.095 nan 8.280 nan 0.000 0.627 370 P HA -0.177 nan 4.420 nan 0.000 0.215 370 P C 1.411 178.758 177.300 0.079 0.000 1.153 370 P CA 1.515 64.660 63.100 0.076 0.000 0.853 370 P CB 0.613 32.339 31.700 0.044 0.000 0.788 371 L N -0.592 120.678 121.223 0.078 0.000 2.056 371 L HA -0.138 4.196 4.340 -0.010 0.000 0.207 371 L C 2.616 179.531 176.870 0.074 0.000 1.078 371 L CA 1.560 56.439 54.840 0.065 0.000 0.749 371 L CB -1.154 40.940 42.059 0.057 0.000 0.901 371 L HN -0.076 nan 8.230 nan 0.000 0.433 372 E N 0.608 120.873 120.200 0.108 0.000 2.118 372 E HA -0.205 4.139 4.350 -0.010 0.000 0.195 372 E C 2.280 178.921 176.600 0.069 0.000 0.992 372 E CA 1.424 57.876 56.400 0.087 0.000 0.804 372 E CB -0.325 29.431 29.700 0.094 0.000 0.741 372 E HN 0.457 nan 8.360 nan 0.000 0.458 373 A N 0.410 123.281 122.820 0.084 0.000 1.877 373 A HA -0.162 4.152 4.320 -0.010 0.000 0.216 373 A C 2.477 180.096 177.584 0.059 0.000 1.186 373 A CA 1.478 53.556 52.037 0.067 0.000 0.620 373 A CB -0.737 18.308 19.000 0.076 0.000 0.822 373 A HN 0.153 nan 8.150 nan 0.000 0.443 374 V N 0.028 119.977 119.914 0.058 0.000 2.295 374 V HA -0.275 3.839 4.120 -0.010 0.000 0.246 374 V C 2.623 178.758 176.094 0.068 0.000 1.049 374 V CA 2.270 64.600 62.300 0.051 0.000 1.024 374 V CB -0.866 30.975 31.823 0.031 0.000 0.648 374 V HN 0.527 nan 8.190 nan 0.000 0.447 375 R N -0.773 119.763 120.500 0.060 0.000 2.096 375 R HA -0.192 4.142 4.340 -0.010 0.000 0.235 375 R C 2.247 178.614 176.300 0.112 0.000 1.127 375 R CA 1.870 58.017 56.100 0.077 0.000 0.968 375 R CB -0.442 29.890 30.300 0.052 0.000 0.861 375 R HN 0.401 nan 8.270 nan 0.000 0.440 376 M N 1.058 120.703 119.600 0.075 0.000 2.132 376 M HA -0.145 4.329 4.480 -0.010 0.000 0.263 376 M C 1.908 178.244 176.300 0.060 0.000 1.065 376 M CA 1.733 57.067 55.300 0.057 0.000 1.122 376 M CB -0.127 32.492 32.600 0.031 0.000 1.365 376 M HN 0.032 nan 8.290 nan 0.000 0.411 377 Q N -1.133 118.708 119.800 0.068 0.000 2.096 377 Q HA -0.258 4.076 4.340 -0.010 0.000 0.204 377 Q C 2.237 178.285 176.000 0.080 0.000 0.982 377 Q CA 1.835 57.675 55.803 0.062 0.000 0.850 377 Q CB -0.651 28.122 28.738 0.058 0.000 0.901 377 Q HN 0.712 nan 8.270 nan 0.000 0.422 378 H N 0.867 119.950 119.070 0.022 0.000 2.290 378 H HA -0.122 4.429 4.556 -0.009 0.000 0.298 378 H C 2.071 177.415 175.328 0.028 0.000 1.087 378 H CA 1.413 57.478 56.048 0.029 0.000 1.291 378 H CB -0.051 29.729 29.762 0.031 0.000 1.369 378 H HN 0.196 nan 8.280 nan 0.000 0.492 379 L N 0.281 121.511 121.223 0.012 0.000 2.017 379 L HA -0.195 4.139 4.340 -0.010 0.000 0.208 379 L C 2.909 179.739 176.870 -0.065 0.000 1.073 379 L CA 1.132 55.945 54.840 -0.046 0.000 0.745 379 L CB -0.347 41.732 42.059 0.034 0.000 0.894 379 L HN 0.270 nan 8.230 nan 0.000 0.432 380 I N -0.199 120.354 120.570 -0.029 0.000 2.252 380 I HA -0.253 3.911 4.170 -0.010 0.000 0.245 380 I C 2.830 178.927 176.117 -0.035 0.000 1.102 380 I CA 1.108 62.394 61.300 -0.024 0.000 1.385 380 I CB -0.526 37.470 38.000 -0.006 0.000 1.064 380 I HN 0.178 nan 8.210 nan 0.000 0.414 381 A N 0.913 123.708 122.820 -0.042 0.000 1.908 381 A HA -0.214 4.100 4.320 -0.010 0.000 0.218 381 A C 2.435 179.986 177.584 -0.055 0.000 1.181 381 A CA 1.536 53.552 52.037 -0.035 0.000 0.627 381 A CB -0.596 18.392 19.000 -0.021 0.000 0.818 381 A HN 0.302 nan 8.150 nan 0.000 0.445 382 R N -0.598 119.827 120.500 -0.126 0.000 2.081 382 R HA -0.114 4.220 4.340 -0.010 0.000 0.235 382 R C 2.075 178.345 176.300 -0.049 0.000 1.131 382 R CA 1.389 57.421 56.100 -0.113 0.000 0.960 382 R CB -0.293 29.893 30.300 -0.191 0.000 0.856 382 R HN 0.572 nan 8.270 nan 0.000 0.436 383 E N 0.437 120.609 120.200 -0.046 0.000 2.072 383 E HA -0.133 4.211 4.350 -0.010 0.000 0.191 383 E C 1.974 178.574 176.600 -0.000 0.000 0.985 383 E CA 1.253 57.640 56.400 -0.022 0.000 0.801 383 E CB -0.147 29.537 29.700 -0.026 0.000 0.750 383 E HN 0.306 nan 8.360 nan 0.000 0.452 384 A N 1.341 124.163 122.820 0.003 0.000 1.969 384 A HA -0.188 4.126 4.320 -0.010 0.000 0.218 384 A C 2.003 179.616 177.584 0.048 0.000 1.169 384 A CA 1.372 53.423 52.037 0.023 0.000 0.635 384 A CB -0.403 18.608 19.000 0.017 0.000 0.810 384 A HN 0.186 nan 8.150 nan 0.000 0.445 385 E N -0.120 120.110 120.200 0.050 0.000 2.077 385 E HA -0.127 4.217 4.350 -0.010 0.000 0.193 385 E C 2.250 178.954 176.600 0.173 0.000 0.989 385 E CA 1.086 57.545 56.400 0.097 0.000 0.800 385 E CB -0.282 29.468 29.700 0.083 0.000 0.746 385 E HN 0.628 nan 8.360 nan 0.000 0.452 386 A N 1.114 124.012 122.820 0.130 0.000 1.969 386 A HA -0.040 4.274 4.320 -0.010 0.000 0.218 386 A C 2.273 179.969 177.584 0.187 0.000 1.169 386 A CA 1.466 53.599 52.037 0.160 0.000 0.635 386 A CB -0.414 18.629 19.000 0.071 0.000 0.810 386 A HN 0.277 nan 8.150 nan 0.000 0.445 387 A N -0.975 121.918 122.820 0.121 0.000 2.206 387 A HA 0.350 4.664 4.320 -0.010 0.000 0.211 387 A C 1.107 178.840 177.584 0.249 0.000 1.158 387 A CA -0.003 52.105 52.037 0.118 0.000 0.761 387 A CB -0.535 18.490 19.000 0.041 0.000 0.801 387 A HN 0.562 nan 8.150 nan 0.000 0.473 388 M N -1.000 118.683 119.600 0.137 0.000 2.250 388 M HA 0.106 4.580 4.480 -0.010 0.000 0.325 388 M C 0.016 176.330 176.300 0.023 0.000 1.084 388 M CA 0.514 55.805 55.300 -0.015 0.000 1.161 388 M CB 0.193 32.575 32.600 -0.362 0.000 1.481 388 M HN 0.391 nan 8.290 nan 0.000 0.449 389 F N 2.035 121.813 119.950 -0.288 0.000 2.467 389 F HA 0.165 4.698 4.527 0.011 0.000 0.349 389 F C 0.630 176.287 175.800 -0.238 0.000 1.182 389 F CA -0.765 56.963 58.000 -0.452 0.000 1.279 389 F CB 0.006 38.652 39.000 -0.590 0.000 1.626 389 F HN 0.684 nan 8.300 nan 0.000 0.596 390 H N 1.412 120.556 119.070 0.124 0.000 2.352 390 H HA -0.193 4.356 4.556 -0.011 0.000 0.299 390 H C 2.357 177.577 175.328 -0.181 0.000 1.097 390 H CA 2.025 58.054 56.048 -0.032 0.000 1.311 390 H CB -0.054 29.621 29.762 -0.145 0.000 1.377 390 H HN 0.494 nan 8.280 nan 0.000 0.504 391 R N 0.817 121.225 120.500 -0.152 0.000 2.083 391 R HA -0.151 4.183 4.340 -0.010 0.000 0.237 391 R C 1.743 177.912 176.300 -0.218 0.000 1.137 391 R CA 1.479 57.445 56.100 -0.224 0.000 0.951 391 R CB 0.147 30.344 30.300 -0.172 0.000 0.851 391 R HN 0.156 nan 8.270 nan 0.000 0.434 392 K N 0.494 120.560 120.400 -0.557 0.000 2.062 392 K HA -0.131 4.183 4.320 -0.010 0.000 0.205 392 K C 2.059 178.521 176.600 -0.230 0.000 1.051 392 K CA 0.694 56.669 56.287 -0.521 0.000 0.941 392 K CB -0.545 31.393 32.500 -0.937 0.000 0.719 392 K HN 0.159 nan 8.250 nan 0.000 0.440 393 L N 0.820 121.947 121.223 -0.160 0.000 2.012 393 L HA -0.164 4.170 4.340 -0.010 0.000 0.210 393 L C 2.224 179.150 176.870 0.094 0.000 1.073 393 L CA 1.574 56.394 54.840 -0.033 0.000 0.748 393 L CB -0.791 41.264 42.059 -0.006 0.000 0.891 393 L HN 0.092 nan 8.230 nan 0.000 0.431 394 F N 0.550 120.541 119.950 0.069 0.000 2.095 394 F HA -0.227 4.289 4.527 -0.019 0.000 0.298 394 F C 2.344 178.214 175.800 0.117 0.000 1.104 394 F CA 2.071 60.187 58.000 0.192 0.000 1.232 394 F CB -0.241 38.972 39.000 0.354 0.000 0.987 394 F HN 0.241 nan 8.300 nan 0.000 0.475 395 E N -0.039 120.245 120.200 0.139 0.000 2.085 395 E HA -0.243 4.101 4.350 -0.010 0.000 0.194 395 E C 2.103 178.657 176.600 -0.078 0.000 0.994 395 E CA 1.764 58.170 56.400 0.010 0.000 0.801 395 E CB -0.256 29.451 29.700 0.010 0.000 0.743 395 E HN 0.603 nan 8.360 nan 0.000 0.453 396 E N 0.410 120.567 120.200 -0.072 0.000 2.107 396 E HA -0.125 4.219 4.350 -0.010 0.000 0.191 396 E C 2.222 178.779 176.600 -0.072 0.000 0.982 396 E CA 0.529 56.883 56.400 -0.077 0.000 0.809 396 E CB 0.009 29.655 29.700 -0.089 0.000 0.756 396 E HN 0.238 nan 8.360 nan 0.000 0.459 397 L N 0.758 121.938 121.223 -0.072 0.000 2.056 397 L HA -0.153 4.182 4.340 -0.010 0.000 0.207 397 L C 2.626 179.491 176.870 -0.009 0.000 1.078 397 L CA 0.991 55.798 54.840 -0.055 0.000 0.749 397 L CB -0.472 41.552 42.059 -0.058 0.000 0.901 397 L HN 0.122 nan 8.230 nan 0.000 0.433 398 A N 0.151 122.901 122.820 -0.118 0.000 1.883 398 A HA -0.269 4.045 4.320 -0.010 0.000 0.217 398 A C 2.451 179.991 177.584 -0.075 0.000 1.186 398 A CA 1.964 53.907 52.037 -0.156 0.000 0.624 398 A CB -0.644 18.130 19.000 -0.378 0.000 0.822 398 A HN 0.364 nan 8.150 nan 0.000 0.444 399 R N -0.363 120.094 120.500 -0.073 0.000 2.083 399 R HA -0.125 4.209 4.340 -0.010 0.000 0.237 399 R C 2.253 178.534 176.300 -0.032 0.000 1.137 399 R CA 1.567 57.639 56.100 -0.047 0.000 0.951 399 R CB -0.434 29.838 30.300 -0.047 0.000 0.851 399 R HN 0.433 nan 8.270 nan 0.000 0.434 400 A N -0.366 122.436 122.820 -0.031 0.000 1.969 400 A HA -0.046 4.268 4.320 -0.010 0.000 0.218 400 A C 1.865 179.443 177.584 -0.009 0.000 1.169 400 A CA 1.633 53.656 52.037 -0.023 0.000 0.635 400 A CB -0.080 18.901 19.000 -0.032 0.000 0.810 400 A HN 0.370 nan 8.150 nan 0.000 0.445 401 S N -0.270 115.436 115.700 0.010 0.000 2.572 401 S HA 0.054 4.518 4.470 -0.010 0.000 0.228 401 S C 1.751 176.362 174.600 0.020 0.000 0.963 401 S CA 0.488 58.707 58.200 0.030 0.000 0.939 401 S CB -0.062 63.193 63.200 0.091 0.000 0.804 401 S HN 0.829 nan 8.310 nan 0.000 0.480 402 S N 2.008 117.707 115.700 -0.002 0.000 2.440 402 S HA -0.251 4.213 4.470 -0.010 0.000 0.238 402 S C 1.797 176.391 174.600 -0.010 0.000 1.010 402 S CA 1.232 59.424 58.200 -0.013 0.000 0.972 402 S CB -0.437 62.751 63.200 -0.021 0.000 0.774 402 S HN 0.636 nan 8.310 nan 0.000 0.501 403 Q N 1.823 121.619 119.800 -0.007 0.000 2.291 403 Q HA 0.199 4.534 4.340 -0.010 0.000 0.205 403 Q C 1.133 177.129 176.000 -0.007 0.000 0.970 403 Q CA 1.077 56.876 55.803 -0.007 0.000 0.876 403 Q CB -0.719 28.015 28.738 -0.006 0.000 0.935 403 Q HN 0.450 nan 8.270 nan 0.000 0.455 404 S N 0.504 116.203 115.700 -0.002 0.000 2.513 404 S HA 0.306 4.770 4.470 -0.010 0.000 0.276 404 S C 0.333 174.925 174.600 -0.012 0.000 1.254 404 S CA -0.218 57.979 58.200 -0.004 0.000 1.053 404 S CB 0.818 64.025 63.200 0.010 0.000 0.958 404 S HN 0.453 nan 8.310 nan 0.000 0.491 405 T N 1.037 115.577 114.554 -0.022 0.000 3.248 405 T HA 0.233 4.578 4.350 -0.010 0.000 0.271 405 T C -0.008 174.663 174.700 -0.048 0.000 1.005 405 T CA -0.570 61.512 62.100 -0.031 0.000 0.902 405 T CB -0.485 68.366 68.868 -0.027 0.000 1.102 405 T HN 0.639 nan 8.240 nan 0.000 0.548 406 D N 1.049 121.418 120.400 -0.053 0.000 2.488 406 D HA 0.070 4.704 4.640 -0.010 0.000 0.238 406 D C 1.311 177.529 176.300 -0.136 0.000 1.138 406 D CA -0.107 53.837 54.000 -0.094 0.000 0.873 406 D CB 0.553 41.310 40.800 -0.071 0.000 1.183 406 D HN 0.161 nan 8.370 nan 0.000 0.458 407 L N 3.149 124.226 121.223 -0.243 0.000 2.056 407 L HA -0.134 4.200 4.340 -0.010 0.000 0.207 407 L C 2.233 178.919 176.870 -0.306 0.000 1.078 407 L CA 0.699 55.369 54.840 -0.283 0.000 0.749 407 L CB -0.456 41.365 42.059 -0.396 0.000 0.901 407 L HN 0.623 nan 8.230 nan 0.000 0.433 408 M N 0.339 119.640 119.600 -0.499 0.000 2.159 408 M HA -0.184 4.290 4.480 -0.010 0.000 0.263 408 M C 2.014 178.306 176.300 -0.013 0.000 1.063 408 M CA 1.737 56.922 55.300 -0.192 0.000 1.110 408 M CB -0.352 32.148 32.600 -0.167 0.000 1.374 408 M HN 0.109 nan 8.290 nan 0.000 0.411 409 E N -0.414 119.774 120.200 -0.021 0.000 2.118 409 E HA -0.186 4.159 4.350 -0.010 0.000 0.195 409 E C 1.963 178.533 176.600 -0.049 0.000 0.992 409 E CA 1.230 57.660 56.400 0.049 0.000 0.804 409 E CB -0.297 29.451 29.700 0.080 0.000 0.741 409 E HN 0.666 nan 8.360 nan 0.000 0.458 410 A N 1.146 123.936 122.820 -0.050 0.000 1.902 410 A HA -0.184 4.130 4.320 -0.010 0.000 0.217 410 A C 2.136 179.715 177.584 -0.009 0.000 1.181 410 A CA 1.220 53.229 52.037 -0.047 0.000 0.623 410 A CB -0.281 18.703 19.000 -0.025 0.000 0.818 410 A HN 0.115 nan 8.150 nan 0.000 0.443 411 M N -0.246 119.386 119.600 0.052 0.000 2.117 411 M HA -0.127 4.347 4.480 -0.010 0.000 0.262 411 M C 2.492 178.826 176.300 0.057 0.000 1.065 411 M CA 1.628 56.981 55.300 0.089 0.000 1.114 411 M CB -1.603 31.114 32.600 0.194 0.000 1.361 411 M HN 0.492 nan 8.290 nan 0.000 0.408 412 A N -0.011 122.845 122.820 0.060 0.000 1.873 412 A HA -0.144 4.170 4.320 -0.010 0.000 0.215 412 A C 2.266 179.861 177.584 0.018 0.000 1.186 412 A CA 1.608 53.694 52.037 0.083 0.000 0.616 412 A CB -0.558 18.555 19.000 0.189 0.000 0.823 412 A HN 0.469 nan 8.150 nan 0.000 0.442 413 M N -0.580 118.943 119.600 -0.129 0.000 2.117 413 M HA -0.089 4.385 4.480 -0.010 0.000 0.262 413 M C 2.326 178.647 176.300 0.035 0.000 1.065 413 M CA 1.444 56.680 55.300 -0.108 0.000 1.114 413 M CB -0.613 31.796 32.600 -0.318 0.000 1.361 413 M HN 0.511 nan 8.290 nan 0.000 0.408 414 G N -0.558 108.236 108.800 -0.009 0.000 2.418 414 G HA2 -0.190 3.764 3.960 -0.010 0.000 0.217 414 G HA3 -0.190 3.764 3.960 -0.010 0.000 0.217 414 G C 1.604 176.472 174.900 -0.054 0.000 1.158 414 G CA 1.215 46.305 45.100 -0.016 0.000 0.771 414 G HN 0.430 nan 8.290 nan 0.000 0.545 415 S N -0.143 115.531 115.700 -0.042 0.000 2.368 415 S HA -0.075 4.389 4.470 -0.010 0.000 0.224 415 S C 2.514 177.026 174.600 -0.146 0.000 1.029 415 S CA 1.060 59.224 58.200 -0.062 0.000 0.988 415 S CB -0.211 62.981 63.200 -0.015 0.000 0.838 415 S HN 0.178 nan 8.310 nan 0.000 0.462 416 V N 1.788 121.597 119.914 -0.175 0.000 2.295 416 V HA -0.155 3.959 4.120 -0.010 0.000 0.246 416 V C 2.560 178.193 176.094 -0.769 0.000 1.049 416 V CA 1.993 64.045 62.300 -0.414 0.000 1.024 416 V CB -0.679 31.008 31.823 -0.227 0.000 0.648 416 V HN 0.392 nan 8.190 nan 0.000 0.447 417 E N 0.957 120.800 120.200 -0.595 0.000 2.058 417 E HA -0.227 4.117 4.350 -0.010 0.000 0.194 417 E C 2.129 178.578 176.600 -0.253 0.000 0.997 417 E CA 1.918 58.028 56.400 -0.483 0.000 0.801 417 E CB -0.563 28.987 29.700 -0.250 0.000 0.746 417 E HN 0.508 nan 8.360 nan 0.000 0.450 418 A N 0.236 122.946 122.820 -0.184 0.000 1.902 418 A HA -0.208 4.106 4.320 -0.010 0.000 0.217 418 A C 2.423 179.939 177.584 -0.113 0.000 1.181 418 A CA 2.490 54.462 52.037 -0.108 0.000 0.623 418 A CB -1.138 17.814 19.000 -0.079 0.000 0.818 418 A HN 0.454 nan 8.150 nan 0.000 0.443 419 S N -1.241 114.346 115.700 -0.187 0.000 2.382 419 S HA -0.211 4.253 4.470 -0.010 0.000 0.228 419 S C 1.900 176.457 174.600 -0.073 0.000 1.027 419 S CA 1.595 59.702 58.200 -0.156 0.000 0.991 419 S CB -0.769 62.307 63.200 -0.206 0.000 0.823 419 S HN 0.518 nan 8.310 nan 0.000 0.469 420 Y N 2.162 122.387 120.300 -0.125 0.000 2.200 420 Y HA 0.145 4.690 4.550 -0.007 0.000 0.290 420 Y C 2.644 178.497 175.900 -0.078 0.000 1.137 420 Y CA 0.968 58.997 58.100 -0.118 0.000 1.163 420 Y CB -0.992 37.367 38.460 -0.169 0.000 0.988 420 Y HN 0.295 nan 8.280 nan 0.000 0.518 421 K N 0.842 121.293 120.400 0.085 0.000 2.025 421 K HA -0.121 4.194 4.320 -0.010 0.000 0.207 421 K C 1.890 178.506 176.600 0.027 0.000 1.049 421 K CA 1.811 58.123 56.287 0.042 0.000 0.933 421 K CB -0.729 31.779 32.500 0.013 0.000 0.714 421 K HN 0.442 nan 8.250 nan 0.000 0.438 422 C N -0.102 119.204 119.300 0.011 0.000 2.754 422 C HA 0.478 4.932 4.460 -0.010 0.000 0.276 422 C C 0.552 175.548 174.990 0.010 0.000 1.264 422 C CA -0.828 58.192 59.018 0.004 0.000 1.700 422 C CB -1.468 26.265 27.740 -0.012 0.000 1.885 422 C HN 0.470 nan 8.230 nan 0.000 0.607 423 L N 0.509 121.747 121.223 0.025 0.000 3.677 423 L HA -0.226 4.108 4.340 -0.010 0.000 0.464 423 L C 1.049 177.928 176.870 0.015 0.000 1.278 423 L CA 0.332 55.191 54.840 0.031 0.000 0.806 423 L CB -2.159 39.922 42.059 0.038 0.000 1.610 423 L HN 0.706 nan 8.230 nan 0.000 0.867 424 A N 0.147 122.965 122.820 -0.003 0.000 2.483 424 A HA 0.509 4.823 4.320 -0.010 0.000 0.238 424 A C 1.379 178.964 177.584 0.002 0.000 1.070 424 A CA 0.640 52.665 52.037 -0.021 0.000 0.770 424 A CB 0.716 19.689 19.000 -0.045 0.000 1.008 424 A HN 0.707 nan 8.150 nan 0.000 0.497 425 A N 1.258 124.085 122.820 0.012 0.000 2.123 425 A HA 0.527 4.841 4.320 -0.010 0.000 0.214 425 A C 1.024 178.698 177.584 0.150 0.000 1.152 425 A CA 1.502 53.600 52.037 0.102 0.000 0.728 425 A CB -0.398 18.718 19.000 0.193 0.000 0.814 425 A HN 2.393 nan 8.150 nan 0.000 0.464 426 A N -1.697 121.171 122.820 0.081 0.000 2.586 426 A HA 0.601 4.916 4.320 -0.010 0.000 0.291 426 A C -1.862 175.745 177.584 0.037 0.000 1.062 426 A CA -0.604 51.498 52.037 0.109 0.000 0.666 426 A CB 0.275 19.482 19.000 0.346 0.000 1.281 426 A HN 0.291 nan 8.150 nan 0.000 0.421 427 L N 1.031 122.284 121.223 0.050 0.000 2.313 427 L HA 0.630 4.964 4.340 -0.010 0.000 0.283 427 L C -0.533 176.382 176.870 0.074 0.000 1.013 427 L CA -0.026 54.836 54.840 0.035 0.000 0.816 427 L CB 1.597 43.669 42.059 0.023 0.000 1.236 427 L HN 0.589 nan 8.230 nan 0.000 0.419 428 I N 3.655 124.261 120.570 0.060 0.000 2.336 428 I HA 0.492 4.656 4.170 -0.010 0.000 0.292 428 I C -0.754 175.397 176.117 0.057 0.000 0.991 428 I CA -0.724 60.623 61.300 0.080 0.000 1.227 428 I CB 1.681 39.721 38.000 0.066 0.000 1.366 428 I HN 0.215 nan 8.210 nan 0.000 0.466 429 V N 7.308 127.260 119.914 0.064 0.000 2.525 429 V HA 0.335 4.449 4.120 -0.010 0.000 0.299 429 V C -0.437 175.680 176.094 0.038 0.000 1.034 429 V CA -0.649 61.680 62.300 0.048 0.000 0.863 429 V CB 1.883 33.733 31.823 0.045 0.000 0.999 429 V HN 0.359 nan 8.190 nan 0.000 0.423 430 L N 4.183 125.424 121.223 0.030 0.000 2.265 430 L HA 0.738 5.072 4.340 -0.010 0.000 0.288 430 L C 0.319 177.211 176.870 0.037 0.000 1.058 430 L CA 0.774 55.628 54.840 0.024 0.000 0.809 430 L CB 1.322 43.381 42.059 0.000 0.000 1.179 430 L HN 0.833 nan 8.230 nan 0.000 0.429 431 T N 1.219 115.789 114.554 0.026 0.000 3.041 431 T HA 0.334 4.678 4.350 -0.010 0.000 0.321 431 T C 0.376 175.085 174.700 0.016 0.000 1.184 431 T CA -0.367 61.741 62.100 0.012 0.000 1.050 431 T CB 1.394 70.234 68.868 -0.047 0.000 1.159 431 T HN 0.693 nan 8.240 nan 0.000 0.469 432 E N 2.274 122.490 120.200 0.027 0.000 2.132 432 E HA 0.088 4.432 4.350 -0.010 0.000 0.193 432 E C 1.943 178.554 176.600 0.019 0.000 0.951 432 E CA 1.751 58.173 56.400 0.037 0.000 0.843 432 E CB -0.128 29.606 29.700 0.057 0.000 0.807 432 E HN 0.540 nan 8.360 nan 0.000 0.467 433 S N -1.264 114.435 115.700 -0.001 0.000 2.501 433 S HA 0.274 4.738 4.470 -0.010 0.000 0.220 433 S C 1.774 176.326 174.600 -0.079 0.000 0.997 433 S CA 0.651 58.847 58.200 -0.008 0.000 0.919 433 S CB 0.166 63.369 63.200 0.004 0.000 0.778 433 S HN 0.662 nan 8.310 nan 0.000 0.523 434 G N 1.769 110.453 108.800 -0.193 0.000 2.234 434 G HA2 -0.303 3.651 3.960 -0.010 0.000 0.235 434 G HA3 -0.303 3.651 3.960 -0.010 0.000 0.235 434 G C 1.059 175.375 174.900 -0.974 0.000 0.997 434 G CA 0.269 45.059 45.100 -0.518 0.000 0.623 434 G HN 0.478 nan 8.290 nan 0.000 0.514 435 R N 0.900 121.096 120.500 -0.506 0.000 2.096 435 R HA -0.063 4.271 4.340 -0.010 0.000 0.240 435 R C 2.805 178.980 176.300 -0.208 0.000 1.139 435 R CA 2.011 57.927 56.100 -0.307 0.000 0.952 435 R CB -0.501 29.762 30.300 -0.061 0.000 0.854 435 R HN 0.443 nan 8.270 nan 0.000 0.436 436 S N 0.599 116.230 115.700 -0.115 0.000 2.368 436 S HA -0.150 4.314 4.470 -0.010 0.000 0.225 436 S C 2.079 176.657 174.600 -0.037 0.000 1.030 436 S CA 1.266 59.462 58.200 -0.006 0.000 0.999 436 S CB -0.193 63.044 63.200 0.062 0.000 0.844 436 S HN 0.501 nan 8.310 nan 0.000 0.459 437 A N 1.350 124.092 122.820 -0.131 0.000 1.930 437 A HA -0.131 4.183 4.320 -0.010 0.000 0.217 437 A C 1.689 179.240 177.584 -0.055 0.000 1.175 437 A CA 1.410 53.399 52.037 -0.080 0.000 0.627 437 A CB -0.916 18.031 19.000 -0.088 0.000 0.815 437 A HN 0.690 nan 8.150 nan 0.000 0.443 438 H N -0.693 118.239 119.070 -0.230 0.000 2.387 438 H HA -0.122 4.427 4.556 -0.011 0.000 0.299 438 H C 2.217 177.492 175.328 -0.089 0.000 1.090 438 H CA 1.134 56.947 56.048 -0.391 0.000 1.332 438 H CB 0.079 29.485 29.762 -0.594 0.000 1.386 438 H HN 0.477 nan 8.280 nan 0.000 0.516 439 Q N 0.520 120.380 119.800 0.100 0.000 2.119 439 Q HA -0.093 4.241 4.340 -0.010 0.000 0.201 439 Q C 2.660 178.794 176.000 0.223 0.000 0.972 439 Q CA 0.907 56.802 55.803 0.154 0.000 0.847 439 Q CB -0.118 28.706 28.738 0.144 0.000 0.903 439 Q HN 0.371 nan 8.270 nan 0.000 0.433 440 V N 1.284 121.300 119.914 0.170 0.000 2.307 440 V HA -0.228 3.886 4.120 -0.010 0.000 0.245 440 V C 2.451 178.663 176.094 0.196 0.000 1.045 440 V CA 1.722 64.134 62.300 0.187 0.000 1.024 440 V CB -1.108 30.786 31.823 0.118 0.000 0.651 440 V HN 0.312 nan 8.190 nan 0.000 0.449 441 A N 0.465 123.382 122.820 0.161 0.000 1.940 441 A HA -0.302 4.012 4.320 -0.010 0.000 0.219 441 A C 2.411 180.086 177.584 0.151 0.000 1.176 441 A CA 2.257 54.399 52.037 0.176 0.000 0.631 441 A CB -0.672 18.459 19.000 0.219 0.000 0.814 441 A HN 0.545 nan 8.150 nan 0.000 0.446 442 R N -1.870 118.687 120.500 0.094 0.000 2.127 442 R HA -0.176 4.158 4.340 -0.010 0.000 0.238 442 R C 1.049 177.202 176.300 -0.244 0.000 1.134 442 R CA 1.822 57.867 56.100 -0.092 0.000 0.975 442 R CB -0.359 29.821 30.300 -0.201 0.000 0.865 442 R HN 0.551 nan 8.270 nan 0.000 0.447 443 Y N 0.778 121.167 120.300 0.148 0.000 2.461 443 Y HA 0.256 4.797 4.550 -0.015 0.000 0.277 443 Y C 0.069 176.159 175.900 0.318 0.000 1.182 443 Y CA -0.119 58.107 58.100 0.211 0.000 1.276 443 Y CB 0.431 39.039 38.460 0.247 0.000 1.087 443 Y HN -0.033 nan 8.280 nan 0.000 0.519 444 R N -0.599 120.090 120.500 0.314 0.000 3.209 444 R HA -0.139 4.195 4.340 -0.010 0.000 0.252 444 R C -2.964 173.594 176.300 0.429 0.000 0.958 444 R CA 0.175 56.475 56.100 0.333 0.000 0.651 444 R CB -2.223 28.259 30.300 0.304 0.000 1.142 444 R HN 0.280 nan 8.270 nan 0.000 0.441 445 P HA -0.010 nan 4.420 nan 0.000 0.272 445 P C 0.728 178.149 177.300 0.200 0.000 1.230 445 P CA -0.143 63.028 63.100 0.118 0.000 0.788 445 P CB 0.387 32.074 31.700 -0.022 0.000 0.949 446 R N 0.906 121.438 120.500 0.052 0.000 2.161 446 R HA 0.242 4.576 4.340 -0.010 0.000 0.213 446 R C 0.904 177.188 176.300 -0.027 0.000 1.055 446 R CA 0.205 56.231 56.100 -0.124 0.000 0.996 446 R CB -0.624 29.368 30.300 -0.514 0.000 0.901 446 R HN 0.405 nan 8.270 nan 0.000 0.456 447 A N 3.285 126.091 122.820 -0.024 0.000 2.371 447 A HA 0.370 4.684 4.320 -0.010 0.000 0.257 447 A C -2.153 175.405 177.584 -0.043 0.000 1.089 447 A CA -1.839 50.176 52.037 -0.037 0.000 0.794 447 A CB 0.028 19.017 19.000 -0.019 0.000 1.029 447 A HN 0.213 nan 8.150 nan 0.000 0.488 448 P HA 0.193 nan 4.420 nan 0.000 0.269 448 P C -0.847 176.445 177.300 -0.013 0.000 1.215 448 P CA 0.326 63.337 63.100 -0.148 0.000 0.780 448 P CB 0.499 31.892 31.700 -0.511 0.000 0.898 449 I N 3.163 123.771 120.570 0.064 0.000 2.328 449 I HA 0.301 4.465 4.170 -0.010 0.000 0.287 449 I C 0.570 176.801 176.117 0.191 0.000 1.012 449 I CA -0.663 60.707 61.300 0.116 0.000 1.195 449 I CB 0.643 38.714 38.000 0.119 0.000 1.350 449 I HN 0.109 nan 8.210 nan 0.000 0.464 450 I N 6.356 127.048 120.570 0.205 0.000 2.291 450 I HA 0.354 4.518 4.170 -0.010 0.000 0.292 450 I C 0.513 176.743 176.117 0.187 0.000 1.064 450 I CA -0.175 61.290 61.300 0.275 0.000 1.269 450 I CB 0.966 39.146 38.000 0.300 0.000 1.418 450 I HN 0.596 nan 8.210 nan 0.000 0.485 451 A N 7.268 130.187 122.820 0.166 0.000 2.253 451 A HA 0.600 4.914 4.320 -0.010 0.000 0.316 451 A C -0.333 177.294 177.584 0.072 0.000 1.327 451 A CA -0.440 51.651 52.037 0.090 0.000 0.917 451 A CB 0.528 19.561 19.000 0.055 0.000 1.162 451 A HN 0.469 nan 8.150 nan 0.000 0.535 452 V N 2.772 122.721 119.914 0.058 0.000 2.383 452 V HA 0.616 4.730 4.120 -0.010 0.000 0.275 452 V C 0.567 176.675 176.094 0.024 0.000 1.036 452 V CA 0.011 62.337 62.300 0.042 0.000 0.889 452 V CB 1.212 33.057 31.823 0.037 0.000 0.985 452 V HN 0.930 nan 8.190 nan 0.000 0.459 453 T N 4.482 119.046 114.554 0.017 0.000 2.903 453 T HA 0.418 4.762 4.350 -0.010 0.000 0.299 453 T C 0.580 175.296 174.700 0.027 0.000 1.093 453 T CA -0.643 61.471 62.100 0.022 0.000 1.002 453 T CB 1.667 70.547 68.868 0.020 0.000 1.127 453 T HN 0.645 nan 8.240 nan 0.000 0.488 454 R N 1.699 122.232 120.500 0.055 0.000 2.300 454 R HA 0.186 4.520 4.340 -0.010 0.000 0.199 454 R C 0.391 176.794 176.300 0.172 0.000 0.920 454 R CA -0.151 56.003 56.100 0.090 0.000 1.046 454 R CB 0.191 30.540 30.300 0.082 0.000 0.984 454 R HN 0.380 nan 8.270 nan 0.000 0.493 455 N N 0.773 119.557 118.700 0.140 0.000 2.420 455 N HA -0.010 4.724 4.740 -0.010 0.000 0.249 455 N C 0.261 175.900 175.510 0.215 0.000 1.033 455 N CA 0.080 53.233 53.050 0.172 0.000 0.944 455 N CB 0.793 39.338 38.487 0.097 0.000 1.113 455 N HN 0.058 nan 8.380 nan 0.000 0.502 456 H N 1.909 121.000 119.070 0.035 0.000 2.387 456 H HA -0.087 4.463 4.556 -0.010 0.000 0.299 456 H C 1.600 176.958 175.328 0.050 0.000 1.090 456 H CA 1.448 57.525 56.048 0.049 0.000 1.332 456 H CB 0.235 30.026 29.762 0.047 0.000 1.386 456 H HN 0.668 nan 8.280 nan 0.000 0.516 457 Q N 0.015 119.919 119.800 0.172 0.000 2.079 457 Q HA -0.136 4.198 4.340 -0.010 0.000 0.200 457 Q C 1.754 177.812 176.000 0.097 0.000 0.974 457 Q CA 1.769 57.638 55.803 0.111 0.000 0.840 457 Q CB 0.107 28.892 28.738 0.079 0.000 0.898 457 Q HN 0.396 nan 8.270 nan 0.000 0.430 458 T N 0.829 115.439 114.554 0.093 0.000 2.699 458 T HA -0.225 4.119 4.350 -0.010 0.000 0.268 458 T C 1.759 176.494 174.700 0.058 0.000 1.036 458 T CA 1.418 63.568 62.100 0.083 0.000 1.147 458 T CB -0.462 68.441 68.868 0.058 0.000 0.862 458 T HN 0.493 nan 8.240 nan 0.000 0.446 459 A N 1.835 124.675 122.820 0.033 0.000 1.883 459 A HA -0.159 4.155 4.320 -0.010 0.000 0.217 459 A C 2.391 179.919 177.584 -0.094 0.000 1.186 459 A CA 1.616 53.632 52.037 -0.035 0.000 0.624 459 A CB -0.536 18.445 19.000 -0.031 0.000 0.822 459 A HN 0.454 nan 8.150 nan 0.000 0.444 460 R N -0.652 119.849 120.500 0.002 0.000 2.081 460 R HA -0.140 4.194 4.340 -0.010 0.000 0.235 460 R C 2.352 178.696 176.300 0.074 0.000 1.131 460 R CA 1.641 57.770 56.100 0.048 0.000 0.960 460 R CB -0.348 30.014 30.300 0.103 0.000 0.856 460 R HN 0.682 nan 8.270 nan 0.000 0.436 461 Q N -0.002 119.852 119.800 0.091 0.000 2.297 461 Q HA 0.011 4.345 4.340 -0.010 0.000 0.204 461 Q C 2.002 178.122 176.000 0.200 0.000 0.962 461 Q CA 0.909 56.800 55.803 0.146 0.000 0.879 461 Q CB 0.087 28.921 28.738 0.159 0.000 0.947 461 Q HN 0.346 nan 8.270 nan 0.000 0.462 462 A N 0.317 123.213 122.820 0.127 0.000 2.070 462 A HA -0.203 4.111 4.320 -0.010 0.000 0.220 462 A C 1.229 178.929 177.584 0.194 0.000 1.159 462 A CA 1.226 53.372 52.037 0.183 0.000 0.656 462 A CB -0.668 18.349 19.000 0.029 0.000 0.800 462 A HN 0.438 nan 8.150 nan 0.000 0.453 463 H N -0.654 118.517 119.070 0.168 0.000 2.518 463 H HA 0.014 4.564 4.556 -0.010 0.000 0.292 463 H C 1.558 176.946 175.328 0.100 0.000 1.068 463 H CA 0.890 57.008 56.048 0.116 0.000 1.275 463 H CB -0.169 29.631 29.762 0.063 0.000 1.375 463 H HN 0.411 nan 8.280 nan 0.000 0.563 464 L N -0.053 121.284 121.223 0.191 0.000 2.456 464 L HA -0.108 4.226 4.340 -0.010 0.000 0.224 464 L C -0.204 176.521 176.870 -0.241 0.000 1.148 464 L CA 0.553 55.356 54.840 -0.062 0.000 0.825 464 L CB 0.020 41.950 42.059 -0.215 0.000 0.937 464 L HN 0.281 nan 8.230 nan 0.000 0.450 465 Y N -0.922 119.403 120.300 0.041 0.000 2.352 465 Y HA 0.405 4.948 4.550 -0.011 0.000 0.339 465 Y C 0.522 176.470 175.900 0.080 0.000 0.992 465 Y CA -1.319 56.802 58.100 0.035 0.000 1.100 465 Y CB 0.940 39.421 38.460 0.035 0.000 1.192 465 Y HN -0.145 nan 8.280 nan 0.000 0.458 466 R N 1.610 122.222 120.500 0.186 0.000 2.504 466 R HA 0.278 4.612 4.340 -0.010 0.000 0.291 466 R C 1.101 177.514 176.300 0.189 0.000 0.974 466 R CA 1.328 57.523 56.100 0.158 0.000 1.077 466 R CB -0.503 29.870 30.300 0.121 0.000 0.926 466 R HN 0.980 nan 8.270 nan 0.000 0.407 467 G N 3.812 112.719 108.800 0.178 0.000 2.179 467 G HA2 -0.283 3.671 3.960 -0.010 0.000 0.260 467 G HA3 -0.283 3.671 3.960 -0.010 0.000 0.260 467 G C 0.180 175.198 174.900 0.196 0.000 0.977 467 G CA 0.206 45.404 45.100 0.163 0.000 0.641 467 G HN 0.569 nan 8.290 nan 0.000 0.533 468 I N 0.771 121.480 120.570 0.231 0.000 2.352 468 I HA 0.415 4.579 4.170 -0.010 0.000 0.290 468 I C -0.118 176.163 176.117 0.274 0.000 1.036 468 I CA -0.665 60.772 61.300 0.228 0.000 1.336 468 I CB 0.748 38.863 38.000 0.192 0.000 1.407 468 I HN 0.038 nan 8.210 nan 0.000 0.497 469 F N 9.932 129.948 119.950 0.110 0.000 2.303 469 F HA 0.409 4.930 4.527 -0.010 0.000 0.368 469 F C -2.038 173.811 175.800 0.082 0.000 1.105 469 F CA -2.690 55.391 58.000 0.135 0.000 1.153 469 F CB 0.666 39.790 39.000 0.208 0.000 1.362 469 F HN 0.257 nan 8.300 nan 0.000 0.511 470 P HA 0.167 nan 4.420 nan 0.000 0.276 470 P C -1.105 176.147 177.300 -0.080 0.000 1.230 470 P CA -0.021 63.018 63.100 -0.102 0.000 0.776 470 P CB 1.982 33.540 31.700 -0.238 0.000 0.888 471 V N 4.311 124.233 119.914 0.014 0.000 2.531 471 V HA 0.192 4.306 4.120 -0.010 0.000 0.301 471 V C 0.281 176.385 176.094 0.018 0.000 1.034 471 V CA -0.867 61.459 62.300 0.043 0.000 0.865 471 V CB 2.256 34.141 31.823 0.103 0.000 0.995 471 V HN 0.260 nan 8.190 nan 0.000 0.424 472 V N 3.887 123.807 119.914 0.010 0.000 2.432 472 V HA 0.208 4.322 4.120 -0.010 0.000 0.271 472 V C 0.348 176.408 176.094 -0.058 0.000 1.046 472 V CA -0.317 61.937 62.300 -0.077 0.000 0.945 472 V CB 1.313 32.993 31.823 -0.239 0.000 0.992 472 V HN 1.034 nan 8.190 nan 0.000 0.471 473 C N 7.173 126.451 119.300 -0.037 0.000 2.325 473 C HA 0.401 4.855 4.460 -0.010 0.000 0.347 473 C C 1.422 176.408 174.990 -0.007 0.000 1.263 473 C CA -0.763 58.245 59.018 -0.016 0.000 1.806 473 C CB -0.335 27.404 27.740 -0.002 0.000 2.405 473 C HN 1.050 nan 8.230 nan 0.000 0.537 474 K N 3.283 123.678 120.400 -0.010 0.000 2.358 474 K HA 0.218 4.532 4.320 -0.010 0.000 0.200 474 K C -0.264 176.347 176.600 0.019 0.000 1.030 474 K CA -0.280 56.018 56.287 0.019 0.000 1.097 474 K CB 0.178 32.675 32.500 -0.004 0.000 0.862 474 K HN 0.587 nan 8.250 nan 0.000 0.534 475 D N 4.308 124.712 120.400 0.007 0.000 2.372 475 D HA 0.140 4.774 4.640 -0.010 0.000 0.243 475 D C -2.087 174.220 176.300 0.012 0.000 1.121 475 D CA -1.253 52.750 54.000 0.004 0.000 0.898 475 D CB 1.028 41.825 40.800 -0.006 0.000 1.202 475 D HN 0.103 nan 8.370 nan 0.000 0.428 476 P HA -0.006 nan 4.420 nan 0.000 0.270 476 P C -0.120 177.189 177.300 0.015 0.000 1.223 476 P CA -0.396 62.713 63.100 0.015 0.000 0.785 476 P CB 0.589 32.296 31.700 0.011 0.000 0.923 477 V N 3.132 123.063 119.914 0.028 0.000 2.529 477 V HA -0.036 4.078 4.120 -0.010 0.000 0.292 477 V C 1.061 177.173 176.094 0.030 0.000 1.028 477 V CA 0.244 62.567 62.300 0.038 0.000 1.074 477 V CB -0.266 31.598 31.823 0.068 0.000 0.958 477 V HN 0.477 nan 8.190 nan 0.000 0.481 478 Q N 3.236 123.047 119.800 0.017 0.000 2.340 478 Q HA 0.161 4.495 4.340 -0.010 0.000 0.249 478 Q C 1.146 177.169 176.000 0.038 0.000 0.957 478 Q CA -0.138 55.671 55.803 0.010 0.000 0.882 478 Q CB 1.012 29.737 28.738 -0.022 0.000 1.235 478 Q HN 0.815 nan 8.270 nan 0.000 0.439 479 E N 1.417 121.634 120.200 0.028 0.000 2.051 479 E HA -0.095 4.249 4.350 -0.010 0.000 0.192 479 E C -0.231 176.403 176.600 0.057 0.000 0.991 479 E CA 0.824 57.247 56.400 0.038 0.000 0.799 479 E CB 0.237 29.950 29.700 0.021 0.000 0.748 479 E HN 0.639 nan 8.360 nan 0.000 0.449 480 A N 0.992 123.836 122.820 0.040 0.000 2.309 480 A HA 0.009 4.323 4.320 -0.010 0.000 0.290 480 A C 0.441 178.073 177.584 0.080 0.000 1.206 480 A CA -0.530 51.536 52.037 0.050 0.000 0.850 480 A CB -0.150 18.854 19.000 0.007 0.000 1.118 480 A HN 0.644 nan 8.150 nan 0.000 0.523 481 W N 3.114 124.366 121.300 -0.081 0.000 2.321 481 W HA -0.289 4.365 4.660 -0.011 0.000 0.306 481 W C 1.683 178.135 176.519 -0.111 0.000 1.217 481 W CA 2.056 59.344 57.345 -0.095 0.000 1.257 481 W CB -0.083 29.304 29.460 -0.121 0.000 1.145 481 W HN 0.780 nan 8.180 nan 0.000 0.509 482 A N 0.703 123.439 122.820 -0.140 0.000 1.933 482 A HA -0.252 4.062 4.320 -0.010 0.000 0.218 482 A C 1.787 179.218 177.584 -0.254 0.000 1.175 482 A CA 1.995 53.874 52.037 -0.263 0.000 0.628 482 A CB -0.932 17.973 19.000 -0.159 0.000 0.814 482 A HN 0.509 nan 8.150 nan 0.000 0.444 483 E N -0.763 119.336 120.200 -0.168 0.000 2.107 483 E HA -0.178 4.166 4.350 -0.010 0.000 0.191 483 E C 1.670 178.163 176.600 -0.179 0.000 0.982 483 E CA 1.071 57.388 56.400 -0.139 0.000 0.809 483 E CB -0.166 29.486 29.700 -0.080 0.000 0.756 483 E HN 0.711 nan 8.360 nan 0.000 0.459 484 D N 0.083 120.348 120.400 -0.225 0.000 2.117 484 D HA -0.138 4.496 4.640 -0.010 0.000 0.197 484 D C 1.889 177.959 176.300 -0.383 0.000 0.987 484 D CA 0.837 54.682 54.000 -0.258 0.000 0.829 484 D CB 0.209 40.876 40.800 -0.222 0.000 0.961 484 D HN -0.076 nan 8.370 nan 0.000 0.460 485 V N 0.683 120.231 119.914 -0.609 0.000 2.295 485 V HA -0.221 3.893 4.120 -0.010 0.000 0.246 485 V C 1.859 177.775 176.094 -0.297 0.000 1.049 485 V CA 1.977 63.945 62.300 -0.554 0.000 1.024 485 V CB -0.553 30.851 31.823 -0.698 0.000 0.648 485 V HN 0.220 nan 8.190 nan 0.000 0.447 486 D N -0.126 120.126 120.400 -0.247 0.000 2.123 486 D HA -0.183 4.451 4.640 -0.010 0.000 0.196 486 D C 2.035 178.268 176.300 -0.112 0.000 0.992 486 D CA 1.315 55.224 54.000 -0.151 0.000 0.833 486 D CB -0.372 40.352 40.800 -0.126 0.000 0.954 486 D HN 0.399 nan 8.370 nan 0.000 0.455 487 L N 0.485 121.637 121.223 -0.118 0.000 2.012 487 L HA -0.219 4.115 4.340 -0.010 0.000 0.210 487 L C 2.338 179.169 176.870 -0.065 0.000 1.073 487 L CA 1.553 56.345 54.840 -0.080 0.000 0.748 487 L CB 0.023 42.035 42.059 -0.079 0.000 0.891 487 L HN -0.070 nan 8.230 nan 0.000 0.431 488 R N -1.117 119.329 120.500 -0.090 0.000 2.090 488 R HA -0.089 4.245 4.340 -0.010 0.000 0.228 488 R C 2.112 178.392 176.300 -0.034 0.000 1.110 488 R CA 1.327 57.391 56.100 -0.060 0.000 0.973 488 R CB -0.388 29.863 30.300 -0.082 0.000 0.869 488 R HN 0.295 nan 8.270 nan 0.000 0.440 489 V N 1.952 121.833 119.914 -0.054 0.000 2.343 489 V HA -0.249 3.865 4.120 -0.010 0.000 0.247 489 V C 1.718 177.814 176.094 0.004 0.000 1.051 489 V CA 1.700 63.985 62.300 -0.024 0.000 1.036 489 V CB -0.528 31.266 31.823 -0.048 0.000 0.654 489 V HN 0.333 nan 8.190 nan 0.000 0.451 490 N N 0.170 118.864 118.700 -0.010 0.000 2.120 490 N HA -0.145 4.589 4.740 -0.010 0.000 0.188 490 N C 1.701 177.230 175.510 0.032 0.000 1.024 490 N CA 1.352 54.407 53.050 0.009 0.000 0.852 490 N CB -0.535 37.947 38.487 -0.009 0.000 1.003 490 N HN 0.408 nan 8.380 nan 0.000 0.424 491 L N 1.214 122.451 121.223 0.023 0.000 2.012 491 L HA -0.080 4.254 4.340 -0.010 0.000 0.210 491 L C 2.097 179.010 176.870 0.071 0.000 1.073 491 L CA 1.797 56.658 54.840 0.036 0.000 0.748 491 L CB -1.044 41.029 42.059 0.024 0.000 0.891 491 L HN 0.139 nan 8.230 nan 0.000 0.431 492 A N -0.679 122.196 122.820 0.090 0.000 1.908 492 A HA -0.236 4.078 4.320 -0.010 0.000 0.218 492 A C 2.230 179.955 177.584 0.236 0.000 1.181 492 A CA 2.253 54.382 52.037 0.154 0.000 0.627 492 A CB -0.574 18.517 19.000 0.151 0.000 0.818 492 A HN 0.526 nan 8.150 nan 0.000 0.445 493 M N -0.129 119.601 119.600 0.217 0.000 2.117 493 M HA -0.172 4.302 4.480 -0.010 0.000 0.262 493 M C 1.766 178.216 176.300 0.249 0.000 1.065 493 M CA 1.692 57.184 55.300 0.320 0.000 1.114 493 M CB -1.881 30.815 32.600 0.159 0.000 1.361 493 M HN 0.575 nan 8.290 nan 0.000 0.408 494 N N -0.245 118.525 118.700 0.116 0.000 2.166 494 N HA -0.117 4.617 4.740 -0.010 0.000 0.186 494 N C 1.787 177.283 175.510 -0.023 0.000 1.019 494 N CA 0.904 53.981 53.050 0.045 0.000 0.856 494 N CB 0.013 38.518 38.487 0.031 0.000 0.993 494 N HN 0.062 nan 8.380 nan 0.000 0.426 495 V N 0.765 120.672 119.914 -0.011 0.000 2.295 495 V HA -0.171 3.943 4.120 -0.010 0.000 0.246 495 V C 2.429 178.323 176.094 -0.333 0.000 1.049 495 V CA 2.145 64.396 62.300 -0.081 0.000 1.024 495 V CB -1.129 30.724 31.823 0.049 0.000 0.648 495 V HN 0.438 nan 8.190 nan 0.000 0.447 496 G N -0.588 107.963 108.800 -0.415 0.000 2.422 496 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.218 496 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.218 496 G C 1.681 175.901 174.900 -1.134 0.000 1.146 496 G CA 0.816 45.209 45.100 -1.178 0.000 0.769 496 G HN 0.466 nan 8.290 nan 0.000 0.547 497 K N 0.441 120.492 120.400 -0.581 0.000 2.025 497 K HA 0.091 4.405 4.320 -0.010 0.000 0.207 497 K C 2.970 179.419 176.600 -0.252 0.000 1.049 497 K CA 0.925 57.052 56.287 -0.267 0.000 0.933 497 K CB -0.215 32.275 32.500 -0.017 0.000 0.714 497 K HN 0.252 nan 8.250 nan 0.000 0.438 498 A N 1.605 124.284 122.820 -0.235 0.000 1.972 498 A HA -0.149 4.165 4.320 -0.010 0.000 0.219 498 A C 1.835 179.266 177.584 -0.255 0.000 1.169 498 A CA 1.251 53.176 52.037 -0.185 0.000 0.635 498 A CB -0.274 18.651 19.000 -0.124 0.000 0.810 498 A HN 0.223 nan 8.150 nan 0.000 0.446 499 R N -1.472 118.749 120.500 -0.465 0.000 2.317 499 R HA 0.230 4.564 4.340 -0.010 0.000 0.208 499 R C 1.103 177.070 176.300 -0.554 0.000 0.914 499 R CA 0.484 56.221 56.100 -0.604 0.000 1.060 499 R CB 0.006 29.689 30.300 -1.029 0.000 1.015 499 R HN 0.658 nan 8.270 nan 0.000 0.498 500 G N 0.973 109.528 108.800 -0.408 0.000 2.147 500 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.244 500 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.244 500 G C 0.411 175.295 174.900 -0.026 0.000 1.005 500 G CA -0.062 44.936 45.100 -0.171 0.000 0.713 500 G HN 0.253 nan 8.290 nan 0.000 0.515 501 F N -0.272 119.467 119.950 -0.353 0.000 2.367 501 F HA 0.377 4.899 4.527 -0.008 0.000 0.298 501 F C 1.383 177.098 175.800 -0.142 0.000 1.094 501 F CA 0.493 58.301 58.000 -0.320 0.000 1.409 501 F CB -0.577 38.128 39.000 -0.491 0.000 1.064 501 F HN 0.418 nan 8.300 nan 0.000 0.528 502 F N -1.215 118.819 119.950 0.140 0.000 2.817 502 F HA 0.585 5.106 4.527 -0.011 0.000 0.317 502 F C -0.864 174.958 175.800 0.037 0.000 1.168 502 F CA -2.359 55.686 58.000 0.076 0.000 0.911 502 F CB 1.078 40.119 39.000 0.068 0.000 1.337 502 F HN -0.208 nan 8.300 nan 0.000 0.464 503 K N 0.192 120.805 120.400 0.355 0.000 2.466 503 K HA 0.480 4.794 4.320 -0.010 0.000 0.260 503 K C -1.314 175.388 176.600 0.170 0.000 1.011 503 K CA -1.265 55.152 56.287 0.216 0.000 0.871 503 K CB 2.337 34.906 32.500 0.115 0.000 1.404 503 K HN 0.793 nan 8.250 nan 0.000 0.450 504 K N -0.006 120.460 120.400 0.110 0.000 2.530 504 K HA -0.027 4.287 4.320 -0.010 0.000 0.280 504 K C 0.622 177.244 176.600 0.037 0.000 1.004 504 K CA 1.991 58.315 56.287 0.061 0.000 1.071 504 K CB -0.369 32.157 32.500 0.043 0.000 0.876 504 K HN 0.880 nan 8.250 nan 0.000 0.487 505 G N 3.189 111.994 108.800 0.008 0.000 2.258 505 G HA2 -0.217 3.737 3.960 -0.010 0.000 0.233 505 G HA3 -0.217 3.737 3.960 -0.010 0.000 0.233 505 G C -0.158 174.734 174.900 -0.013 0.000 1.006 505 G CA 0.139 45.237 45.100 -0.003 0.000 0.620 505 G HN 0.716 nan 8.290 nan 0.000 0.511 506 D N 0.453 120.849 120.400 -0.007 0.000 2.354 506 D HA 0.457 5.091 4.640 -0.010 0.000 0.238 506 D C 1.001 177.245 176.300 -0.094 0.000 1.250 506 D CA 0.854 54.839 54.000 -0.024 0.000 0.911 506 D CB 1.415 42.230 40.800 0.025 0.000 1.163 506 D HN 1.050 nan 8.370 nan 0.000 0.456 507 V N -1.888 117.968 119.914 -0.096 0.000 2.715 507 V HA 0.790 4.904 4.120 -0.010 0.000 0.310 507 V C -0.062 175.932 176.094 -0.165 0.000 1.054 507 V CA -0.905 61.322 62.300 -0.123 0.000 0.928 507 V CB 1.521 33.301 31.823 -0.072 0.000 1.007 507 V HN 0.376 nan 8.190 nan 0.000 0.437 508 V N 1.449 121.247 119.914 -0.193 0.000 3.040 508 V HA 0.720 4.834 4.120 -0.010 0.000 0.312 508 V C -0.632 175.396 176.094 -0.110 0.000 1.115 508 V CA -0.865 61.323 62.300 -0.187 0.000 0.998 508 V CB 2.078 33.709 31.823 -0.320 0.000 1.042 508 V HN 0.822 nan 8.190 nan 0.000 0.433 509 I N 2.601 123.126 120.570 -0.074 0.000 2.353 509 I HA 0.585 4.749 4.170 -0.010 0.000 0.293 509 I C -0.219 175.880 176.117 -0.030 0.000 0.992 509 I CA -0.584 60.687 61.300 -0.048 0.000 1.268 509 I CB 1.440 39.412 38.000 -0.046 0.000 1.387 509 I HN 0.500 nan 8.210 nan 0.000 0.478 510 V N 7.430 127.333 119.914 -0.018 0.000 2.444 510 V HA 0.451 4.565 4.120 -0.010 0.000 0.294 510 V C -0.117 175.986 176.094 0.016 0.000 1.022 510 V CA -0.578 61.720 62.300 -0.004 0.000 0.850 510 V CB 2.309 34.123 31.823 -0.015 0.000 0.992 510 V HN 0.452 nan 8.190 nan 0.000 0.426 511 L N 5.532 126.771 121.223 0.027 0.000 2.305 511 L HA 0.793 5.127 4.340 -0.010 0.000 0.284 511 L C 0.220 177.117 176.870 0.047 0.000 1.013 511 L CA 0.023 54.889 54.840 0.044 0.000 0.819 511 L CB 2.015 44.106 42.059 0.053 0.000 1.227 511 L HN 0.909 nan 8.230 nan 0.000 0.417 512 T N -0.459 114.132 114.554 0.062 0.000 2.841 512 T HA 0.668 5.012 4.350 -0.010 0.000 0.296 512 T C -0.131 174.644 174.700 0.125 0.000 1.166 512 T CA -0.745 61.399 62.100 0.074 0.000 1.007 512 T CB 1.753 70.643 68.868 0.036 0.000 1.253 512 T HN 0.509 nan 8.240 nan 0.000 0.511 513 G N -0.344 108.588 108.800 0.219 0.000 2.356 513 G HA2 0.381 4.335 3.960 -0.010 0.000 0.298 513 G HA3 0.381 4.335 3.960 -0.010 0.000 0.298 513 G C 0.400 175.570 174.900 0.449 0.000 1.145 513 G CA -0.865 44.392 45.100 0.262 0.000 0.850 513 G HN 0.815 nan 8.290 nan 0.000 0.487 514 W N 2.985 124.343 121.300 0.097 0.000 2.363 514 W HA 0.039 4.693 4.660 -0.009 0.000 0.296 514 W C 0.582 177.220 176.519 0.199 0.000 1.212 514 W CA 0.602 58.027 57.345 0.134 0.000 1.260 514 W CB 0.332 29.793 29.460 0.002 0.000 1.131 514 W HN 0.386 nan 8.180 nan 0.000 0.530 515 R N -1.562 118.925 120.500 -0.022 0.000 2.867 515 R HA 0.180 4.514 4.340 -0.010 0.000 0.268 515 R C -1.663 173.894 176.300 -1.238 0.000 1.014 515 R CA -1.635 54.097 56.100 -0.614 0.000 0.946 515 R CB 1.324 31.455 30.300 -0.282 0.000 1.208 515 R HN -0.360 nan 8.270 nan 0.000 0.477 516 P HA -0.129 nan 4.420 nan 0.000 0.218 516 P C 0.973 177.860 177.300 -0.689 0.000 1.148 516 P CA 1.284 63.437 63.100 -1.578 0.000 0.822 516 P CB 0.177 31.334 31.700 -0.905 0.000 0.784 517 G N -1.164 107.364 108.800 -0.453 0.000 2.650 517 G HA2 -0.074 3.880 3.960 -0.010 0.000 0.214 517 G HA3 -0.074 3.880 3.960 -0.010 0.000 0.214 517 G C 0.403 175.210 174.900 -0.155 0.000 1.136 517 G CA -0.023 44.939 45.100 -0.230 0.000 0.789 517 G HN 0.203 nan 8.290 nan 0.000 0.536 518 S N 0.475 116.063 115.700 -0.188 0.000 2.544 518 S HA 0.298 4.762 4.470 -0.010 0.000 0.290 518 S C 1.537 176.101 174.600 -0.060 0.000 1.276 518 S CA 0.151 58.272 58.200 -0.131 0.000 1.075 518 S CB 1.421 64.532 63.200 -0.149 0.000 0.849 518 S HN 0.322 nan 8.310 nan 0.000 0.494 519 G N 1.889 110.717 108.800 0.047 0.000 2.985 519 G HA2 0.379 4.333 3.960 -0.010 0.000 0.209 519 G HA3 0.379 4.333 3.960 -0.010 0.000 0.209 519 G C 0.015 175.097 174.900 0.303 0.000 1.165 519 G CA -0.057 45.142 45.100 0.166 0.000 0.776 519 G HN 0.657 nan 8.290 nan 0.000 0.541 520 F N -2.333 117.640 119.950 0.038 0.000 2.817 520 F HA 0.516 5.038 4.527 -0.010 0.000 0.317 520 F C -0.260 175.583 175.800 0.071 0.000 1.168 520 F CA -1.326 56.700 58.000 0.042 0.000 0.911 520 F CB 0.569 39.587 39.000 0.030 0.000 1.337 520 F HN -0.083 nan 8.300 nan 0.000 0.464 521 T N 0.443 115.057 114.554 0.100 0.000 2.987 521 T HA 0.193 4.537 4.350 -0.010 0.000 0.288 521 T C 0.202 174.843 174.700 -0.098 0.000 0.981 521 T CA -0.261 61.840 62.100 0.002 0.000 1.031 521 T CB -0.759 68.161 68.868 0.087 0.000 0.976 521 T HN 0.727 nan 8.240 nan 0.000 0.612 522 N N 1.467 119.919 118.700 -0.414 0.000 2.322 522 N HA 0.050 4.784 4.740 -0.010 0.000 0.194 522 N C -0.405 175.053 175.510 -0.086 0.000 1.126 522 N CA -0.467 52.356 53.050 -0.378 0.000 0.845 522 N CB 0.253 38.328 38.487 -0.686 0.000 0.976 522 N HN 0.500 nan 8.380 nan 0.000 0.475 523 T N 1.038 115.596 114.554 0.007 0.000 2.841 523 T HA 0.384 4.728 4.350 -0.010 0.000 0.285 523 T C -0.820 173.920 174.700 0.066 0.000 0.991 523 T CA -0.627 61.516 62.100 0.072 0.000 0.966 523 T CB 1.812 70.826 68.868 0.244 0.000 0.962 523 T HN 0.139 nan 8.240 nan 0.000 0.438 524 M N 3.803 123.428 119.600 0.042 0.000 2.321 524 M HA 0.608 5.082 4.480 -0.010 0.000 0.315 524 M C -1.281 175.033 176.300 0.025 0.000 1.052 524 M CA -0.578 54.739 55.300 0.030 0.000 0.936 524 M CB 1.440 34.050 32.600 0.016 0.000 1.639 524 M HN 0.528 nan 8.290 nan 0.000 0.433 525 R N 2.422 122.932 120.500 0.018 0.000 2.744 525 R HA 0.649 4.983 4.340 -0.010 0.000 0.279 525 R C -1.567 174.725 176.300 -0.014 0.000 0.977 525 R CA -0.912 55.193 56.100 0.009 0.000 0.906 525 R CB 2.815 33.126 30.300 0.019 0.000 1.197 525 R HN 0.574 nan 8.270 nan 0.000 0.463 526 V N 3.662 123.564 119.914 -0.020 0.000 2.383 526 V HA 0.484 4.598 4.120 -0.010 0.000 0.275 526 V C -0.913 175.158 176.094 -0.039 0.000 1.036 526 V CA -0.277 62.002 62.300 -0.035 0.000 0.889 526 V CB 1.448 33.251 31.823 -0.034 0.000 0.985 526 V HN 0.450 nan 8.190 nan 0.000 0.459 527 V N 9.117 128.995 119.914 -0.060 0.000 2.638 527 V HA 0.519 4.633 4.120 -0.010 0.000 0.306 527 V C -2.406 173.632 176.094 -0.093 0.000 1.052 527 V CA -1.687 60.574 62.300 -0.066 0.000 0.885 527 V CB 2.353 34.134 31.823 -0.069 0.000 0.999 527 V HN 0.798 nan 8.190 nan 0.000 0.424 528 P HA 0.175 nan 4.420 nan 0.000 0.275 528 P C -0.372 176.864 177.300 -0.107 0.000 1.227 528 P CA -0.016 63.034 63.100 -0.084 0.000 0.781 528 P CB 1.056 32.726 31.700 -0.051 0.000 0.906 529 V N 5.772 125.601 119.914 -0.142 0.000 2.521 529 V HA 0.099 4.213 4.120 -0.010 0.000 0.286 529 V C -1.256 174.812 176.094 -0.042 0.000 1.034 529 V CA -0.885 61.330 62.300 -0.141 0.000 1.045 529 V CB 0.041 31.752 31.823 -0.186 0.000 0.974 529 V HN 0.643 nan 8.190 nan 0.000 0.480 530 P HA 0.000 nan 4.420 nan 0.000 0.216 530 P CA 0.000 63.100 63.100 0.000 0.000 0.800 530 P CB 0.000 31.699 31.700 -0.001 0.000 0.726