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_F DATA FIRST_RESID 11 DATA SEQUENCE FIQTQQLHAA MADTFLEHKC RLDIDSAPIT ARNTGIICTI GPASRSVETL DATA SEQUENCE KEMIKSGMNV ARMNFSHGTH EYHAETIKNV RTATESFASD PILYRPVAVA DATA SEQUENCE LDTKGPEIRT GLIKXXXTAE VELKKGATLK ITLDNAYMEK CDENILWLDY DATA SEQUENCE KNICKVVDVG SKVYVDDGLI SLQVKQKXXD 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 0.000 175.769 175.800 -0.052 0.000 0.967 11 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 11 F CB 0.000 38.982 39.000 -0.031 0.000 1.145 12 I N 6.061 126.150 120.570 -0.801 0.000 2.339 12 I HA 0.291 4.461 4.170 0.000 0.000 0.290 12 I C -0.253 175.284 176.117 -0.967 0.000 0.994 12 I CA -0.626 60.288 61.300 -0.643 0.000 1.191 12 I CB 1.656 39.438 38.000 -0.364 0.000 1.343 12 I HN 0.538 nan 8.210 nan 0.000 0.458 13 Q N 4.526 124.030 119.800 -0.494 0.000 2.330 13 Q HA 0.124 4.465 4.340 0.000 0.000 0.279 13 Q C 0.444 176.348 176.000 -0.159 0.000 1.024 13 Q CA -0.098 55.591 55.803 -0.191 0.000 0.900 13 Q CB 0.568 29.345 28.738 0.065 0.000 1.221 13 Q HN 0.691 nan 8.270 nan 0.000 0.396 14 T N -0.679 113.829 114.554 -0.076 0.000 2.726 14 T HA 0.026 4.376 4.350 0.000 0.000 0.294 14 T C 0.542 175.242 174.700 -0.000 0.000 1.013 14 T CA -0.622 61.453 62.100 -0.041 0.000 0.996 14 T CB 0.966 69.839 68.868 0.008 0.000 1.016 14 T HN 0.825 nan 8.240 nan 0.000 0.529 15 Q N 0.112 119.913 119.800 0.002 0.000 2.494 15 Q HA -0.254 4.086 4.340 0.000 0.000 0.266 15 Q C -0.261 175.761 176.000 0.038 0.000 1.053 15 Q CA 0.715 56.533 55.803 0.024 0.000 1.029 15 Q CB -1.266 27.492 28.738 0.033 0.000 1.423 15 Q HN 0.799 nan 8.270 nan 0.000 0.516 16 Q N -2.264 117.542 119.800 0.011 0.000 2.457 16 Q HA -0.250 4.091 4.340 0.000 0.000 0.283 16 Q C 0.581 176.602 176.000 0.035 0.000 1.234 16 Q CA 1.548 57.350 55.803 -0.001 0.000 0.877 16 Q CB -1.910 26.819 28.738 -0.015 0.000 1.250 16 Q HN 0.721 nan 8.270 nan 0.000 0.481 17 L N -1.245 120.012 121.223 0.056 0.000 2.275 17 L HA -0.165 4.176 4.340 0.000 0.000 0.215 17 L C 2.252 179.186 176.870 0.107 0.000 1.119 17 L CA 1.356 56.245 54.840 0.083 0.000 0.790 17 L CB -0.339 41.773 42.059 0.088 0.000 0.919 17 L HN 0.339 nan 8.230 nan 0.000 0.443 18 H N 0.420 119.481 119.070 -0.014 0.000 2.326 18 H HA -0.103 4.453 4.556 0.000 0.000 0.301 18 H C 2.153 177.449 175.328 -0.055 0.000 1.081 18 H CA 1.508 57.540 56.048 -0.027 0.000 1.334 18 H CB 0.068 29.801 29.762 -0.048 0.000 1.385 18 H HN 0.229 nan 8.280 nan 0.000 0.504 19 A N 0.837 123.534 122.820 -0.204 0.000 1.972 19 A HA -0.058 4.262 4.320 0.000 0.000 0.219 19 A C 2.602 180.121 177.584 -0.108 0.000 1.169 19 A CA 1.600 53.415 52.037 -0.370 0.000 0.635 19 A CB -1.263 17.358 19.000 -0.632 0.000 0.810 19 A HN 0.612 nan 8.150 nan 0.000 0.446 20 A N -1.058 121.792 122.820 0.050 0.000 1.978 20 A HA -0.116 4.204 4.320 0.000 0.000 0.220 20 A C 1.916 179.612 177.584 0.186 0.000 1.170 20 A CA 1.838 53.990 52.037 0.192 0.000 0.636 20 A CB -0.382 18.709 19.000 0.152 0.000 0.810 20 A HN 0.420 nan 8.150 nan 0.000 0.448 21 M N -0.358 119.286 119.600 0.072 0.000 2.561 21 M HA 0.265 4.745 4.480 0.000 0.000 0.238 21 M C 1.011 177.347 176.300 0.060 0.000 1.131 21 M CA -0.149 55.195 55.300 0.074 0.000 1.046 21 M CB -1.451 31.179 32.600 0.051 0.000 1.532 21 M HN 0.386 nan 8.290 nan 0.000 0.497 22 A N 0.800 123.631 122.820 0.018 0.000 2.425 22 A HA 0.081 4.401 4.320 0.000 0.000 0.242 22 A C 0.941 178.661 177.584 0.227 0.000 1.077 22 A CA 0.031 52.071 52.037 0.004 0.000 0.781 22 A CB 0.358 19.252 19.000 -0.177 0.000 1.020 22 A HN 0.299 nan 8.150 nan 0.000 0.494 23 D N -0.476 120.022 120.400 0.164 0.000 2.240 23 D HA 0.034 4.674 4.640 0.000 0.000 0.206 23 D C 0.929 177.387 176.300 0.264 0.000 0.963 23 D CA 1.866 55.981 54.000 0.192 0.000 0.863 23 D CB 0.151 41.012 40.800 0.103 0.000 0.973 23 D HN 0.758 nan 8.370 nan 0.000 0.501 24 T N -3.011 111.696 114.554 0.255 0.000 2.924 24 T HA 0.254 4.604 4.350 0.000 0.000 0.291 24 T C 0.720 175.650 174.700 0.383 0.000 1.045 24 T CA -0.847 61.426 62.100 0.289 0.000 1.015 24 T CB 1.564 70.527 68.868 0.158 0.000 1.103 24 T HN -0.180 nan 8.240 nan 0.000 0.496 25 F N 1.037 121.167 119.950 0.300 0.000 2.171 25 F HA 0.039 4.566 4.527 0.000 0.000 0.300 25 F C 1.858 177.704 175.800 0.077 0.000 1.090 25 F CA 1.078 59.219 58.000 0.235 0.000 1.293 25 F CB -0.519 38.606 39.000 0.208 0.000 1.013 25 F HN 0.547 nan 8.300 nan 0.000 0.486 26 L N 0.769 122.009 121.223 0.029 0.000 2.012 26 L HA -0.203 4.137 4.340 0.000 0.000 0.210 26 L C 2.323 179.091 176.870 -0.169 0.000 1.073 26 L CA 2.421 57.202 54.840 -0.099 0.000 0.748 26 L CB -1.182 40.880 42.059 0.004 0.000 0.891 26 L HN 0.221 nan 8.230 nan 0.000 0.431 27 E N -1.299 118.836 120.200 -0.108 0.000 2.110 27 E HA -0.300 4.051 4.350 0.000 0.000 0.193 27 E C 2.226 178.666 176.600 -0.267 0.000 0.988 27 E CA 1.597 57.909 56.400 -0.147 0.000 0.804 27 E CB -0.328 29.320 29.700 -0.087 0.000 0.745 27 E HN 0.728 nan 8.360 nan 0.000 0.458 28 H N 0.303 119.087 119.070 -0.476 0.000 2.319 28 H HA -0.077 4.480 4.556 0.000 0.000 0.297 28 H C 1.744 176.745 175.328 -0.545 0.000 1.097 28 H CA 2.422 58.056 56.048 -0.689 0.000 1.285 28 H CB 0.140 29.161 29.762 -1.235 0.000 1.368 28 H HN 0.066 nan 8.280 nan 0.000 0.495 29 K N -0.642 119.418 120.400 -0.568 0.000 2.026 29 K HA -0.122 4.198 4.320 0.000 0.000 0.208 29 K C 2.494 178.889 176.600 -0.342 0.000 1.048 29 K CA 1.382 57.379 56.287 -0.483 0.000 0.929 29 K CB -0.326 31.899 32.500 -0.457 0.000 0.713 29 K HN 0.331 nan 8.250 nan 0.000 0.439 30 C N 0.708 119.841 119.300 -0.278 0.000 2.409 30 C HA -0.055 4.405 4.460 0.000 0.000 0.284 30 C C 2.205 177.084 174.990 -0.184 0.000 1.354 30 C CA 0.645 59.549 59.018 -0.190 0.000 1.787 30 C CB -0.919 26.736 27.740 -0.142 0.000 1.900 30 C HN 0.368 nan 8.230 nan 0.000 0.520 31 R N -0.194 120.148 120.500 -0.263 0.000 2.317 31 R HA 0.229 4.569 4.340 0.000 0.000 0.208 31 R C 0.173 176.346 176.300 -0.212 0.000 0.914 31 R CA -0.116 55.855 56.100 -0.217 0.000 1.060 31 R CB -0.029 30.058 30.300 -0.355 0.000 1.015 31 R HN 0.477 nan 8.270 nan 0.000 0.498 32 L N 1.939 122.995 121.223 -0.280 0.000 2.499 32 L HA -0.005 4.336 4.340 0.000 0.000 0.273 32 L C -0.082 176.705 176.870 -0.139 0.000 1.195 32 L CA 0.387 55.086 54.840 -0.236 0.000 0.882 32 L CB 0.196 42.109 42.059 -0.243 0.000 1.133 32 L HN -0.041 nan 8.230 nan 0.000 0.483 33 D N 3.227 123.561 120.400 -0.109 0.000 2.542 33 D HA 0.200 4.840 4.640 0.000 0.000 0.252 33 D C 0.755 177.011 176.300 -0.074 0.000 1.222 33 D CA -0.574 53.377 54.000 -0.081 0.000 0.895 33 D CB 1.380 42.137 40.800 -0.070 0.000 1.207 33 D HN 0.452 nan 8.370 nan 0.000 0.558 34 I N -0.007 120.523 120.570 -0.066 0.000 2.700 34 I HA -0.036 4.134 4.170 0.000 0.000 0.261 34 I C 0.335 176.418 176.117 -0.057 0.000 1.219 34 I CA 0.967 62.233 61.300 -0.057 0.000 1.463 34 I CB 0.178 38.149 38.000 -0.049 0.000 1.092 34 I HN 0.053 nan 8.210 nan 0.000 0.452 35 D N 1.032 121.392 120.400 -0.068 0.000 2.340 35 D HA 0.082 4.722 4.640 0.000 0.000 0.217 35 D C 0.601 176.843 176.300 -0.096 0.000 1.081 35 D CA 0.327 54.281 54.000 -0.076 0.000 0.842 35 D CB 0.500 41.252 40.800 -0.080 0.000 0.934 35 D HN 0.255 nan 8.370 nan 0.000 0.511 36 S N 0.865 116.512 115.700 -0.089 0.000 2.399 36 S HA 0.493 4.963 4.470 0.000 0.000 0.301 36 S C 0.036 174.597 174.600 -0.065 0.000 1.093 36 S CA -0.662 57.481 58.200 -0.094 0.000 1.077 36 S CB 0.330 63.482 63.200 -0.080 0.000 0.980 36 S HN 0.176 nan 8.310 nan 0.000 0.494 37 A N 7.565 130.347 122.820 -0.064 0.000 2.440 37 A HA 0.558 4.879 4.320 0.000 0.000 0.251 37 A C -2.033 175.538 177.584 -0.021 0.000 1.089 37 A CA -1.226 50.789 52.037 -0.037 0.000 0.779 37 A CB -0.109 18.874 19.000 -0.029 0.000 1.022 37 A HN 0.693 nan 8.150 nan 0.000 0.492 38 P HA 0.292 nan 4.420 nan 0.000 0.274 38 P C 0.076 177.375 177.300 -0.000 0.000 1.256 38 P CA -0.253 62.842 63.100 -0.008 0.000 0.795 38 P CB 0.396 32.083 31.700 -0.020 0.000 1.038 39 I N -2.667 117.903 120.570 -0.000 0.000 3.211 39 I HA 0.173 4.343 4.170 0.000 0.000 0.297 39 I C 1.238 177.359 176.117 0.006 0.000 1.095 39 I CA -0.443 60.860 61.300 0.005 0.000 1.239 39 I CB -0.519 37.475 38.000 -0.010 0.000 1.455 39 I HN 0.156 nan 8.210 nan 0.000 0.630 40 T N 1.990 116.568 114.554 0.041 0.000 2.777 40 T HA 0.033 4.383 4.350 0.000 0.000 0.266 40 T C 1.070 175.821 174.700 0.086 0.000 1.040 40 T CA 1.138 63.295 62.100 0.095 0.000 1.141 40 T CB -0.308 68.659 68.868 0.165 0.000 0.868 40 T HN 0.762 nan 8.240 nan 0.000 0.444 41 A N 2.135 124.903 122.820 -0.087 0.000 2.498 41 A HA 0.390 4.710 4.320 0.000 0.000 0.239 41 A C 0.603 178.112 177.584 -0.124 0.000 1.068 41 A CA -0.101 51.739 52.037 -0.329 0.000 0.766 41 A CB 0.140 18.614 19.000 -0.878 0.000 1.003 41 A HN 0.264 nan 8.150 nan 0.000 0.497 42 R N 2.360 122.852 120.500 -0.013 0.000 2.409 42 R HA 0.251 4.591 4.340 0.000 0.000 0.313 42 R C -0.412 175.936 176.300 0.079 0.000 0.953 42 R CA -0.285 55.822 56.100 0.013 0.000 0.849 42 R CB 0.707 31.021 30.300 0.024 0.000 1.171 42 R HN 0.965 nan 8.270 nan 0.000 0.458 43 N N 0.678 119.412 118.700 0.055 0.000 2.409 43 N HA -0.003 4.737 4.740 0.000 0.000 0.174 43 N C -0.377 175.206 175.510 0.120 0.000 1.037 43 N CA 0.437 53.545 53.050 0.096 0.000 0.898 43 N CB 0.443 38.981 38.487 0.084 0.000 1.010 43 N HN 0.428 nan 8.380 nan 0.000 0.445 44 T N 0.841 115.451 114.554 0.093 0.000 2.779 44 T HA 0.243 4.593 4.350 0.000 0.000 0.296 44 T C 0.641 175.398 174.700 0.095 0.000 0.938 44 T CA -0.535 61.614 62.100 0.082 0.000 1.119 44 T CB 1.218 70.117 68.868 0.052 0.000 0.891 44 T HN 0.124 nan 8.240 nan 0.000 0.526 45 G N 2.685 111.541 108.800 0.093 0.000 2.441 45 G HA2 0.474 4.434 3.960 0.000 0.000 0.243 45 G HA3 0.474 4.434 3.960 0.000 0.000 0.243 45 G C -0.371 174.557 174.900 0.046 0.000 1.281 45 G CA -0.534 44.616 45.100 0.083 0.000 0.854 45 G HN 0.761 nan 8.290 nan 0.000 0.560 46 I N 1.810 122.392 120.570 0.021 0.000 2.362 46 I HA 0.317 4.488 4.170 0.000 0.000 0.289 46 I C -0.253 175.869 176.117 0.008 0.000 0.994 46 I CA -0.430 60.883 61.300 0.021 0.000 1.158 46 I CB 1.724 39.744 38.000 0.034 0.000 1.315 46 I HN 0.206 nan 8.210 nan 0.000 0.451 47 I N 5.805 126.397 120.570 0.037 0.000 2.378 47 I HA 0.378 4.548 4.170 0.000 0.000 0.291 47 I C -0.731 175.432 176.117 0.076 0.000 0.992 47 I CA -0.397 60.947 61.300 0.073 0.000 1.154 47 I CB 1.558 39.631 38.000 0.122 0.000 1.315 47 I HN 0.515 nan 8.210 nan 0.000 0.448 48 C N 3.876 123.222 119.300 0.077 0.000 2.369 48 C HA 0.433 4.893 4.460 0.000 0.000 0.322 48 C C 0.552 175.599 174.990 0.096 0.000 1.258 48 C CA -0.602 58.460 59.018 0.074 0.000 1.487 48 C CB 1.292 29.064 27.740 0.053 0.000 2.165 48 C HN 0.675 nan 8.230 nan 0.000 0.483 49 T N 5.049 119.666 114.554 0.104 0.000 2.814 49 T HA 0.333 4.683 4.350 0.000 0.000 0.297 49 T C 0.234 175.000 174.700 0.109 0.000 0.956 49 T CA -0.022 62.151 62.100 0.121 0.000 1.123 49 T CB 0.094 69.037 68.868 0.126 0.000 0.902 49 T HN 0.359 nan 8.240 nan 0.000 0.528 50 I N 2.942 123.586 120.570 0.123 0.000 2.385 50 I HA 0.686 4.856 4.170 0.000 0.000 0.294 50 I C 0.904 177.104 176.117 0.138 0.000 0.988 50 I CA -0.230 61.137 61.300 0.111 0.000 1.265 50 I CB 0.868 38.928 38.000 0.100 0.000 1.388 50 I HN 0.824 nan 8.210 nan 0.000 0.480 51 G N 6.194 115.063 108.800 0.115 0.000 2.664 51 G HA2 0.439 4.399 3.960 0.000 0.000 0.303 51 G HA3 0.439 4.399 3.960 0.000 0.000 0.303 51 G C -2.557 172.408 174.900 0.109 0.000 1.243 51 G CA -0.283 44.902 45.100 0.141 0.000 0.826 51 G HN 0.265 nan 8.290 nan 0.000 0.498 52 P HA -0.056 nan 4.420 nan 0.000 0.217 52 P C 1.706 179.029 177.300 0.037 0.000 1.148 52 P CA 2.135 65.282 63.100 0.078 0.000 0.828 52 P CB 0.035 31.769 31.700 0.058 0.000 0.783 53 A N -0.163 122.675 122.820 0.030 0.000 2.119 53 A HA 0.003 4.323 4.320 0.000 0.000 0.216 53 A C 1.881 179.475 177.584 0.015 0.000 1.152 53 A CA 1.584 53.627 52.037 0.011 0.000 0.708 53 A CB -0.695 18.308 19.000 0.005 0.000 0.805 53 A HN 0.367 nan 8.150 nan 0.000 0.460 54 S N -1.385 114.332 115.700 0.029 0.000 2.847 54 S HA 0.110 4.580 4.470 0.000 0.000 0.254 54 S C 1.232 175.847 174.600 0.025 0.000 1.039 54 S CA 0.085 58.304 58.200 0.030 0.000 1.113 54 S CB -0.165 63.060 63.200 0.043 0.000 1.092 54 S HN 0.723 nan 8.310 nan 0.000 0.620 55 R N 1.964 122.472 120.500 0.013 0.000 2.300 55 R HA 0.215 4.555 4.340 0.000 0.000 0.199 55 R C 0.614 176.900 176.300 -0.023 0.000 0.920 55 R CA 0.527 56.621 56.100 -0.011 0.000 1.046 55 R CB -0.329 29.941 30.300 -0.050 0.000 0.984 55 R HN 0.368 nan 8.270 nan 0.000 0.493 56 S N 0.037 115.730 115.700 -0.012 0.000 2.572 56 S HA 0.081 4.551 4.470 0.000 0.000 0.279 56 S C 1.431 176.030 174.600 -0.002 0.000 1.341 56 S CA -0.679 57.514 58.200 -0.013 0.000 1.043 56 S CB 1.804 64.999 63.200 -0.008 0.000 0.887 56 S HN -0.012 nan 8.310 nan 0.000 0.516 57 V N 2.288 122.198 119.914 -0.006 0.000 2.332 57 V HA -0.203 3.917 4.120 0.000 0.000 0.248 57 V C 2.764 178.863 176.094 0.008 0.000 1.055 57 V CA 2.408 64.708 62.300 0.000 0.000 1.038 57 V CB -1.253 30.562 31.823 -0.013 0.000 0.651 57 V HN 1.080 nan 8.190 nan 0.000 0.450 58 E N 0.025 120.227 120.200 0.003 0.000 2.049 58 E HA -0.262 4.088 4.350 0.000 0.000 0.198 58 E C 2.202 178.818 176.600 0.028 0.000 1.007 58 E CA 2.169 58.575 56.400 0.011 0.000 0.809 58 E CB -0.192 29.511 29.700 0.005 0.000 0.749 58 E HN 0.629 nan 8.360 nan 0.000 0.450 59 T N 1.335 115.903 114.554 0.024 0.000 2.821 59 T HA -0.084 4.266 4.350 0.000 0.000 0.267 59 T C 1.927 176.654 174.700 0.045 0.000 1.046 59 T CA 0.997 63.115 62.100 0.031 0.000 1.139 59 T CB -0.159 68.722 68.868 0.021 0.000 0.871 59 T HN 0.143 nan 8.240 nan 0.000 0.454 60 L N 0.488 121.739 121.223 0.046 0.000 2.083 60 L HA -0.109 4.231 4.340 0.000 0.000 0.209 60 L C 2.631 179.563 176.870 0.102 0.000 1.083 60 L CA 1.363 56.240 54.840 0.061 0.000 0.752 60 L CB -0.435 41.656 42.059 0.054 0.000 0.899 60 L HN 0.217 nan 8.230 nan 0.000 0.433 61 K N -0.386 120.090 120.400 0.126 0.000 2.063 61 K HA -0.183 4.138 4.320 0.000 0.000 0.208 61 K C 2.071 178.799 176.600 0.214 0.000 1.048 61 K CA 1.207 57.642 56.287 0.247 0.000 0.928 61 K CB -0.072 32.529 32.500 0.168 0.000 0.713 61 K HN 0.212 nan 8.250 nan 0.000 0.442 62 E N 0.546 120.818 120.200 0.120 0.000 2.106 62 E HA -0.112 4.238 4.350 0.000 0.000 0.192 62 E C 1.957 178.582 176.600 0.041 0.000 0.984 62 E CA 1.135 57.581 56.400 0.076 0.000 0.806 62 E CB -0.089 29.645 29.700 0.057 0.000 0.750 62 E HN 0.374 nan 8.360 nan 0.000 0.458 63 M N -0.027 119.599 119.600 0.042 0.000 2.175 63 M HA -0.094 4.386 4.480 0.000 0.000 0.264 63 M C 2.283 178.575 176.300 -0.014 0.000 1.063 63 M CA 1.104 56.415 55.300 0.018 0.000 1.119 63 M CB -0.243 32.374 32.600 0.028 0.000 1.377 63 M HN 0.041 nan 8.290 nan 0.000 0.415 64 I N 0.157 120.722 120.570 -0.008 0.000 2.179 64 I HA -0.305 3.865 4.170 0.000 0.000 0.242 64 I C 2.231 178.251 176.117 -0.161 0.000 1.088 64 I CA 1.464 62.712 61.300 -0.087 0.000 1.357 64 I CB -0.406 37.549 38.000 -0.075 0.000 1.051 64 I HN 0.231 nan 8.210 nan 0.000 0.409 65 K N 0.346 120.662 120.400 -0.140 0.000 2.152 65 K HA -0.112 4.208 4.320 0.000 0.000 0.206 65 K C 2.129 178.651 176.600 -0.130 0.000 1.048 65 K CA 1.504 57.696 56.287 -0.158 0.000 0.933 65 K CB -0.153 32.305 32.500 -0.070 0.000 0.721 65 K HN 0.168 nan 8.250 nan 0.000 0.447 66 S N -0.961 114.683 115.700 -0.093 0.000 2.489 66 S HA 0.041 4.511 4.470 0.000 0.000 0.228 66 S C 1.213 175.724 174.600 -0.149 0.000 0.995 66 S CA 0.885 59.024 58.200 -0.101 0.000 0.934 66 S CB 0.604 63.781 63.200 -0.037 0.000 0.771 66 S HN 0.626 nan 8.310 nan 0.000 0.522 67 G N 0.936 109.660 108.800 -0.125 0.000 2.273 67 G HA2 -0.165 3.795 3.960 0.000 0.000 0.162 67 G HA3 -0.165 3.795 3.960 0.000 0.000 0.162 67 G C 0.079 174.939 174.900 -0.067 0.000 1.006 67 G CA -0.234 44.803 45.100 -0.104 0.000 0.704 67 G HN 0.389 nan 8.290 nan 0.000 0.487 68 M N 1.212 120.770 119.600 -0.069 0.000 2.284 68 M HA 0.292 4.772 4.480 0.000 0.000 0.351 68 M C 0.945 177.151 176.300 -0.156 0.000 1.443 68 M CA 1.070 56.327 55.300 -0.072 0.000 1.031 68 M CB 0.094 32.672 32.600 -0.038 0.000 1.893 68 M HN 0.247 nan 8.290 nan 0.000 0.456 69 N N 2.643 121.214 118.700 -0.216 0.000 2.407 69 N HA 0.188 4.928 4.740 0.000 0.000 0.182 69 N C -1.055 174.242 175.510 -0.354 0.000 1.079 69 N CA -0.179 52.562 53.050 -0.514 0.000 0.882 69 N CB 1.002 39.053 38.487 -0.727 0.000 1.106 69 N HN 0.412 nan 8.380 nan 0.000 0.461 70 V N 0.842 120.681 119.914 -0.126 0.000 2.686 70 V HA 0.670 4.790 4.120 0.000 0.000 0.306 70 V C -0.990 175.121 176.094 0.027 0.000 1.065 70 V CA -1.193 61.103 62.300 -0.006 0.000 0.894 70 V CB 1.639 33.512 31.823 0.084 0.000 1.004 70 V HN 0.085 nan 8.190 nan 0.000 0.424 71 A N 4.684 127.523 122.820 0.031 0.000 2.260 71 A HA 0.739 5.059 4.320 0.000 0.000 0.308 71 A C -0.008 177.606 177.584 0.050 0.000 1.254 71 A CA -0.497 51.569 52.037 0.050 0.000 0.874 71 A CB 0.415 19.445 19.000 0.050 0.000 1.153 71 A HN 0.858 nan 8.150 nan 0.000 0.527 72 R N 3.775 124.327 120.500 0.087 0.000 2.294 72 R HA 0.512 4.852 4.340 0.000 0.000 0.319 72 R C -0.949 175.425 176.300 0.123 0.000 0.984 72 R CA -0.553 55.599 56.100 0.086 0.000 0.861 72 R CB 0.566 30.990 30.300 0.207 0.000 1.104 72 R HN 0.658 nan 8.270 nan 0.000 0.451 73 M N 3.791 123.464 119.600 0.121 0.000 2.088 73 M HA 0.189 4.669 4.480 0.000 0.000 0.346 73 M C -0.451 175.972 176.300 0.205 0.000 1.111 73 M CA -0.894 54.523 55.300 0.195 0.000 1.017 73 M CB 0.847 33.601 32.600 0.257 0.000 1.568 73 M HN 0.452 nan 8.290 nan 0.000 0.445 74 N N 2.765 121.590 118.700 0.208 0.000 2.437 74 N HA 0.206 4.946 4.740 0.000 0.000 0.243 74 N C -0.392 175.213 175.510 0.159 0.000 1.041 74 N CA -0.207 52.969 53.050 0.210 0.000 0.940 74 N CB 0.219 38.835 38.487 0.214 0.000 1.133 74 N HN 0.373 nan 8.380 nan 0.000 0.506 75 F N 1.302 121.201 119.950 -0.084 0.000 2.804 75 F HA 0.103 4.630 4.527 0.000 0.000 0.303 75 F C 2.095 177.878 175.800 -0.028 0.000 1.154 75 F CA 0.104 58.052 58.000 -0.087 0.000 1.401 75 F CB -0.065 38.852 39.000 -0.139 0.000 1.106 75 F HN 0.456 nan 8.300 nan 0.000 0.568 76 S N -1.363 114.359 115.700 0.036 0.000 2.442 76 S HA -0.125 4.345 4.470 0.000 0.000 0.236 76 S C 0.191 174.474 174.600 -0.528 0.000 1.007 76 S CA 1.085 59.142 58.200 -0.240 0.000 0.965 76 S CB -0.443 62.550 63.200 -0.344 0.000 0.773 76 S HN 0.448 nan 8.310 nan 0.000 0.504 77 H N -1.581 117.538 119.070 0.083 0.000 2.946 77 H HA 0.597 5.153 4.556 0.000 0.000 0.365 77 H C 0.169 175.483 175.328 -0.024 0.000 1.197 77 H CA -0.239 55.813 56.048 0.006 0.000 1.131 77 H CB 1.479 31.220 29.762 -0.034 0.000 1.849 77 H HN 0.211 nan 8.280 nan 0.000 0.555 78 G N 0.731 109.496 108.800 -0.059 0.000 2.719 78 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 78 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 78 G C -0.017 174.770 174.900 -0.189 0.000 1.201 78 G CA -0.522 44.375 45.100 -0.338 0.000 0.768 78 G HN 0.873 nan 8.290 nan 0.000 0.629 79 T N -0.916 113.529 114.554 -0.182 0.000 2.788 79 T HA 0.474 4.824 4.350 0.000 0.000 0.287 79 T C 1.395 176.097 174.700 0.004 0.000 1.007 79 T CA 0.594 62.653 62.100 -0.068 0.000 1.005 79 T CB 1.069 69.913 68.868 -0.040 0.000 1.012 79 T HN 0.677 nan 8.240 nan 0.000 0.530 80 H N 0.273 119.248 119.070 -0.159 0.000 2.352 80 H HA -0.105 4.451 4.556 0.000 0.000 0.299 80 H C 2.147 177.438 175.328 -0.062 0.000 1.097 80 H CA 1.575 57.416 56.048 -0.346 0.000 1.311 80 H CB 0.191 29.767 29.762 -0.310 0.000 1.377 80 H HN 0.699 nan 8.280 nan 0.000 0.504 81 E N 0.335 120.630 120.200 0.157 0.000 2.077 81 E HA -0.199 4.151 4.350 0.000 0.000 0.193 81 E C 1.855 178.517 176.600 0.104 0.000 0.989 81 E CA 0.997 57.485 56.400 0.146 0.000 0.800 81 E CB -0.346 29.416 29.700 0.105 0.000 0.746 81 E HN 0.501 nan 8.360 nan 0.000 0.452 82 Y N 0.677 120.922 120.300 -0.092 0.000 2.114 82 Y HA -0.270 4.281 4.550 0.000 0.000 0.284 82 Y C 2.273 178.059 175.900 -0.190 0.000 1.143 82 Y CA 1.956 59.941 58.100 -0.192 0.000 1.135 82 Y CB -0.034 38.219 38.460 -0.345 0.000 0.980 82 Y HN 0.191 nan 8.280 nan 0.000 0.499 83 H N -0.767 118.344 119.070 0.068 0.000 2.428 83 H HA -0.015 4.541 4.556 0.000 0.000 0.296 83 H C 2.326 177.780 175.328 0.209 0.000 1.062 83 H CA 1.039 57.112 56.048 0.043 0.000 1.350 83 H CB -0.647 29.005 29.762 -0.183 0.000 1.403 83 H HN 0.508 nan 8.280 nan 0.000 0.533 84 A N 1.125 124.205 122.820 0.434 0.000 1.908 84 A HA -0.227 4.093 4.320 0.000 0.000 0.218 84 A C 2.380 180.056 177.584 0.153 0.000 1.181 84 A CA 1.923 54.191 52.037 0.384 0.000 0.627 84 A CB -0.458 18.769 19.000 0.378 0.000 0.818 84 A HN 0.500 nan 8.150 nan 0.000 0.445 85 E N -0.898 119.333 120.200 0.052 0.000 2.072 85 E HA -0.144 4.206 4.350 0.000 0.000 0.191 85 E C 2.001 178.561 176.600 -0.067 0.000 0.985 85 E CA 1.586 57.961 56.400 -0.040 0.000 0.801 85 E CB -0.155 29.473 29.700 -0.120 0.000 0.750 85 E HN 0.568 nan 8.360 nan 0.000 0.452 86 T N 1.256 115.744 114.554 -0.110 0.000 2.684 86 T HA -0.169 4.181 4.350 0.000 0.000 0.267 86 T C 1.880 176.598 174.700 0.029 0.000 1.036 86 T CA 1.470 63.530 62.100 -0.066 0.000 1.148 86 T CB -0.229 68.618 68.868 -0.035 0.000 0.863 86 T HN 0.189 nan 8.240 nan 0.000 0.436 87 I N 0.816 121.439 120.570 0.089 0.000 2.226 87 I HA -0.191 3.979 4.170 0.000 0.000 0.245 87 I C 2.664 178.814 176.117 0.054 0.000 1.100 87 I CA 1.317 62.671 61.300 0.091 0.000 1.374 87 I CB -0.336 37.739 38.000 0.125 0.000 1.057 87 I HN 0.204 nan 8.210 nan 0.000 0.413 88 K N 1.040 121.465 120.400 0.042 0.000 2.032 88 K HA -0.235 4.085 4.320 0.000 0.000 0.209 88 K C 1.906 178.518 176.600 0.019 0.000 1.048 88 K CA 1.925 58.227 56.287 0.026 0.000 0.927 88 K CB -0.063 32.448 32.500 0.018 0.000 0.712 88 K HN 0.247 nan 8.250 nan 0.000 0.441 89 N N 0.480 119.184 118.700 0.008 0.000 2.166 89 N HA -0.129 4.611 4.740 0.000 0.000 0.186 89 N C 1.784 177.309 175.510 0.025 0.000 1.019 89 N CA 1.066 54.118 53.050 0.004 0.000 0.856 89 N CB -0.373 38.104 38.487 -0.017 0.000 0.993 89 N HN 0.004 nan 8.380 nan 0.000 0.426 90 V N 1.401 121.337 119.914 0.036 0.000 2.295 90 V HA -0.210 3.911 4.120 0.000 0.000 0.246 90 V C 2.250 178.384 176.094 0.066 0.000 1.049 90 V CA 1.596 63.928 62.300 0.053 0.000 1.024 90 V CB -0.343 31.513 31.823 0.056 0.000 0.648 90 V HN 0.290 nan 8.190 nan 0.000 0.447 91 R N -0.555 119.982 120.500 0.061 0.000 2.092 91 R HA -0.108 4.232 4.340 0.000 0.000 0.231 91 R C 2.400 178.742 176.300 0.070 0.000 1.119 91 R CA 1.753 57.898 56.100 0.074 0.000 0.970 91 R CB -0.676 29.660 30.300 0.060 0.000 0.864 91 R HN 0.483 nan 8.270 nan 0.000 0.440 92 T N 0.983 115.562 114.554 0.042 0.000 2.708 92 T HA -0.157 4.193 4.350 0.000 0.000 0.266 92 T C 1.962 176.673 174.700 0.017 0.000 1.037 92 T CA 1.540 63.653 62.100 0.021 0.000 1.146 92 T CB -0.235 68.635 68.868 0.003 0.000 0.865 92 T HN 0.385 nan 8.240 nan 0.000 0.435 93 A N 1.154 123.997 122.820 0.037 0.000 1.902 93 A HA -0.108 4.212 4.320 0.000 0.000 0.217 93 A C 2.565 180.236 177.584 0.145 0.000 1.181 93 A CA 2.046 54.114 52.037 0.052 0.000 0.623 93 A CB -1.193 17.860 19.000 0.089 0.000 0.818 93 A HN 0.473 nan 8.150 nan 0.000 0.443 94 T N 0.060 114.726 114.554 0.186 0.000 2.737 94 T HA -0.089 4.261 4.350 0.000 0.000 0.265 94 T C 1.659 176.594 174.700 0.393 0.000 1.038 94 T CA 1.475 63.747 62.100 0.287 0.000 1.144 94 T CB -0.210 68.776 68.868 0.196 0.000 0.866 94 T HN 0.433 nan 8.240 nan 0.000 0.434 95 E N 1.552 121.897 120.200 0.241 0.000 2.418 95 E HA -0.016 4.335 4.350 0.000 0.000 0.197 95 E C 2.432 179.077 176.600 0.074 0.000 1.026 95 E CA 0.555 57.066 56.400 0.185 0.000 0.862 95 E CB -0.453 29.303 29.700 0.093 0.000 0.799 95 E HN 0.644 nan 8.360 nan 0.000 0.518 96 S N -0.266 115.408 115.700 -0.044 0.000 2.469 96 S HA -0.103 4.367 4.470 0.000 0.000 0.238 96 S C 1.375 175.779 174.600 -0.327 0.000 0.998 96 S CA 0.591 58.634 58.200 -0.262 0.000 0.957 96 S CB -0.382 62.539 63.200 -0.464 0.000 0.764 96 S HN 0.141 nan 8.310 nan 0.000 0.514 97 F N 0.845 120.876 119.950 0.135 0.000 2.678 97 F HA 0.599 5.126 4.527 0.000 0.000 0.305 97 F C 2.195 178.120 175.800 0.208 0.000 1.090 97 F CA -0.307 57.795 58.000 0.170 0.000 1.272 97 F CB -0.228 38.884 39.000 0.187 0.000 1.060 97 F HN 0.268 nan 8.300 nan 0.000 0.576 98 A N -0.040 122.905 122.820 0.209 0.000 2.119 98 A HA -0.098 4.222 4.320 0.000 0.000 0.217 98 A C 2.220 179.730 177.584 -0.123 0.000 1.153 98 A CA 1.522 53.462 52.037 -0.162 0.000 0.692 98 A CB -0.825 17.984 19.000 -0.319 0.000 0.799 98 A HN 0.320 nan 8.150 nan 0.000 0.458 99 S N -0.745 114.947 115.700 -0.013 0.000 2.522 99 S HA -0.018 4.452 4.470 0.000 0.000 0.227 99 S C 0.392 174.999 174.600 0.013 0.000 0.986 99 S CA 0.526 58.717 58.200 -0.016 0.000 0.929 99 S CB -0.134 63.062 63.200 -0.008 0.000 0.769 99 S HN 0.428 nan 8.310 nan 0.000 0.529 100 D N 2.519 122.955 120.400 0.061 0.000 2.454 100 D HA 0.326 4.966 4.640 0.000 0.000 0.225 100 D C -1.761 174.592 176.300 0.088 0.000 1.081 100 D CA -2.448 51.595 54.000 0.073 0.000 0.864 100 D CB 1.886 42.746 40.800 0.101 0.000 1.040 100 D HN 0.031 nan 8.370 nan 0.000 0.517 101 P HA -0.066 nan 4.420 nan 0.000 0.226 101 P C 1.444 178.794 177.300 0.085 0.000 1.153 101 P CA 0.218 63.352 63.100 0.056 0.000 0.777 101 P CB 0.646 32.358 31.700 0.020 0.000 0.794 102 I N -0.776 119.833 120.570 0.066 0.000 2.500 102 I HA -0.046 4.125 4.170 0.000 0.000 0.252 102 I C 2.285 178.438 176.117 0.060 0.000 1.142 102 I CA 1.060 62.390 61.300 0.050 0.000 1.451 102 I CB -1.085 36.927 38.000 0.019 0.000 1.093 102 I HN -0.012 nan 8.210 nan 0.000 0.430 103 L N -1.330 119.939 121.223 0.077 0.000 2.638 103 L HA 0.085 4.425 4.340 0.000 0.000 0.232 103 L C 0.618 177.528 176.870 0.067 0.000 1.099 103 L CA -0.247 54.626 54.840 0.055 0.000 0.883 103 L CB -0.167 41.911 42.059 0.032 0.000 1.136 103 L HN 0.059 nan 8.230 nan 0.000 0.492 104 Y N 3.149 123.452 120.300 0.005 0.000 2.721 104 Y HA 0.024 4.574 4.550 0.000 0.000 0.329 104 Y C 0.251 176.118 175.900 -0.055 0.000 1.211 104 Y CA -0.244 57.858 58.100 0.004 0.000 1.512 104 Y CB 0.271 38.745 38.460 0.023 0.000 1.249 104 Y HN -0.022 nan 8.280 nan 0.000 0.549 105 R N 7.908 127.993 120.500 -0.693 0.000 2.295 105 R HA 0.363 4.703 4.340 0.000 0.000 0.324 105 R C -2.712 173.043 176.300 -0.909 0.000 0.968 105 R CA -2.638 53.065 56.100 -0.662 0.000 0.837 105 R CB 0.658 30.709 30.300 -0.416 0.000 1.133 105 R HN 0.528 nan 8.270 nan 0.000 0.450 106 P HA 0.127 nan 4.420 nan 0.000 0.269 106 P C -0.529 176.758 177.300 -0.020 0.000 1.209 106 P CA -0.261 62.666 63.100 -0.289 0.000 0.776 106 P CB 0.734 32.380 31.700 -0.089 0.000 0.876 107 V N 1.749 121.674 119.914 0.017 0.000 2.577 107 V HA 0.600 4.720 4.120 0.000 0.000 0.303 107 V C 0.174 176.322 176.094 0.090 0.000 1.042 107 V CA -0.839 61.478 62.300 0.029 0.000 0.872 107 V CB 1.603 33.418 31.823 -0.013 0.000 0.998 107 V HN 0.701 nan 8.190 nan 0.000 0.423 108 A N 4.439 127.329 122.820 0.117 0.000 2.286 108 A HA 0.842 5.163 4.320 0.000 0.000 0.286 108 A C -0.524 177.088 177.584 0.047 0.000 1.097 108 A CA -0.455 51.646 52.037 0.107 0.000 0.821 108 A CB 1.196 20.287 19.000 0.152 0.000 1.076 108 A HN 0.712 nan 8.150 nan 0.000 0.490 109 V N 0.904 120.830 119.914 0.020 0.000 2.448 109 V HA 0.642 4.762 4.120 0.000 0.000 0.295 109 V C 0.312 176.349 176.094 -0.095 0.000 1.025 109 V CA -0.134 62.159 62.300 -0.012 0.000 0.859 109 V CB 1.176 33.004 31.823 0.007 0.000 0.988 109 V HN 1.192 nan 8.190 nan 0.000 0.431 110 A N 5.259 127.973 122.820 -0.177 0.000 2.342 110 A HA 0.860 5.181 4.320 0.000 0.000 0.323 110 A C -1.012 176.348 177.584 -0.372 0.000 1.125 110 A CA -0.558 51.204 52.037 -0.458 0.000 0.785 110 A CB 1.326 19.750 19.000 -0.959 0.000 1.221 110 A HN 0.891 nan 8.150 nan 0.000 0.463 111 L N 2.500 123.485 121.223 -0.398 0.000 2.287 111 L HA 0.451 4.791 4.340 0.000 0.000 0.287 111 L C -0.973 175.727 176.870 -0.284 0.000 1.022 111 L CA -0.500 54.166 54.840 -0.291 0.000 0.814 111 L CB 1.042 42.876 42.059 -0.375 0.000 1.217 111 L HN 0.731 nan 8.230 nan 0.000 0.420 112 D N 4.042 124.391 120.400 -0.085 0.000 2.349 112 D HA 0.184 4.824 4.640 0.000 0.000 0.232 112 D C -0.254 176.084 176.300 0.062 0.000 1.071 112 D CA -0.201 53.836 54.000 0.060 0.000 0.832 112 D CB 1.563 42.487 40.800 0.206 0.000 1.086 112 D HN 0.606 nan 8.370 nan 0.000 0.504 113 T N 0.957 115.524 114.554 0.022 0.000 2.898 113 T HA 0.109 4.459 4.350 0.000 0.000 0.301 113 T C 1.324 176.077 174.700 0.089 0.000 1.049 113 T CA -0.471 61.642 62.100 0.022 0.000 1.095 113 T CB 2.038 70.908 68.868 0.004 0.000 0.976 113 T HN 0.448 nan 8.240 nan 0.000 0.539 114 K N 1.907 122.375 120.400 0.113 0.000 2.002 114 K HA 0.127 4.447 4.320 0.000 0.000 0.209 114 K C 1.292 177.992 176.600 0.167 0.000 1.048 114 K CA 1.286 57.642 56.287 0.115 0.000 0.930 114 K CB -1.132 31.423 32.500 0.092 0.000 0.714 114 K HN 1.160 nan 8.250 nan 0.000 0.438 115 G N 0.259 109.144 108.800 0.143 0.000 2.698 115 G HA2 -0.208 3.753 3.960 0.000 0.000 0.233 115 G HA3 -0.208 3.753 3.960 0.000 0.000 0.233 115 G C -2.399 172.573 174.900 0.120 0.000 1.352 115 G CA -0.158 45.054 45.100 0.187 0.000 0.879 115 G HN 0.299 nan 8.290 nan 0.000 0.567 116 P HA 0.194 nan 4.420 nan 0.000 0.231 116 P C 0.074 177.145 177.300 -0.382 0.000 1.756 116 P CA 0.350 63.344 63.100 -0.177 0.000 0.990 116 P CB -0.292 31.274 31.700 -0.223 0.000 1.973 117 E N 1.044 121.131 120.200 -0.188 0.000 2.383 117 E HA 0.268 4.618 4.350 0.000 0.000 0.264 117 E C 0.218 176.706 176.600 -0.186 0.000 1.050 117 E CA -0.464 55.829 56.400 -0.179 0.000 0.896 117 E CB 0.879 30.584 29.700 0.010 0.000 0.982 117 E HN 0.338 nan 8.360 nan 0.000 0.424 118 I N 3.080 123.542 120.570 -0.179 0.000 2.354 118 I HA 0.362 4.532 4.170 0.000 0.000 0.292 118 I C 0.191 176.291 176.117 -0.028 0.000 0.989 118 I CA -0.480 60.752 61.300 -0.113 0.000 1.188 118 I CB 1.083 39.012 38.000 -0.118 0.000 1.342 118 I HN 0.240 nan 8.210 nan 0.000 0.457 119 R N 2.954 123.452 120.500 -0.003 0.000 2.771 119 R HA 0.532 4.872 4.340 0.000 0.000 0.274 119 R C -0.398 175.942 176.300 0.067 0.000 0.987 119 R CA -0.797 55.338 56.100 0.058 0.000 0.908 119 R CB 2.525 32.887 30.300 0.104 0.000 1.213 119 R HN 0.731 nan 8.270 nan 0.000 0.468 120 T N -1.380 113.246 114.554 0.121 0.000 2.770 120 T HA 0.432 4.782 4.350 0.000 0.000 0.281 120 T C 0.873 175.789 174.700 0.360 0.000 0.981 120 T CA -0.415 61.796 62.100 0.185 0.000 0.955 120 T CB 1.080 70.041 68.868 0.157 0.000 1.060 120 T HN 0.603 nan 8.240 nan 0.000 0.531 121 G N -0.576 108.520 108.800 0.493 0.000 2.574 121 G HA2 0.540 4.500 3.960 0.000 0.000 0.248 121 G HA3 0.540 4.500 3.960 0.000 0.000 0.248 121 G C -0.977 174.038 174.900 0.191 0.000 1.422 121 G CA -0.964 44.384 45.100 0.414 0.000 1.051 121 G HN 0.640 nan 8.290 nan 0.000 0.560 122 L N 0.506 121.783 121.223 0.090 0.000 2.312 122 L HA 0.344 4.684 4.340 0.000 0.000 0.281 122 L C 0.159 177.067 176.870 0.062 0.000 1.070 122 L CA -0.570 54.304 54.840 0.056 0.000 0.805 122 L CB 1.432 43.495 42.059 0.007 0.000 1.174 122 L HN 0.184 nan 8.230 nan 0.000 0.434 123 I N 4.031 124.639 120.570 0.064 0.000 2.533 123 I HA 0.046 4.217 4.170 0.000 0.000 0.284 123 I C 0.871 177.013 176.117 0.042 0.000 1.109 123 I CA -0.458 60.878 61.300 0.061 0.000 1.412 123 I CB 0.241 38.281 38.000 0.066 0.000 1.396 123 I HN 0.676 nan 8.210 nan 0.000 0.543 129 A N 1.296 124.130 122.820 0.023 0.000 2.351 129 A HA 0.727 5.047 4.320 0.000 0.000 0.257 129 A C -0.129 177.490 177.584 0.057 0.000 1.087 129 A CA -0.053 52.005 52.037 0.036 0.000 0.798 129 A CB 0.373 19.393 19.000 0.034 0.000 1.033 129 A HN 0.609 nan 8.150 nan 0.000 0.488 130 E N -0.719 119.529 120.200 0.080 0.000 2.369 130 E HA 0.570 4.921 4.350 0.000 0.000 0.270 130 E C -1.328 175.365 176.600 0.154 0.000 0.909 130 E CA -0.874 55.603 56.400 0.129 0.000 0.775 130 E CB 2.343 32.143 29.700 0.166 0.000 1.270 130 E HN 0.660 nan 8.360 nan 0.000 0.445 131 V N -1.654 118.351 119.914 0.152 0.000 2.876 131 V HA 0.501 4.621 4.120 0.000 0.000 0.312 131 V C -0.520 175.577 176.094 0.004 0.000 1.085 131 V CA -0.940 61.414 62.300 0.090 0.000 0.945 131 V CB 1.851 33.701 31.823 0.044 0.000 1.017 131 V HN 0.723 nan 8.190 nan 0.000 0.428 132 E N 3.292 123.402 120.200 -0.150 0.000 2.130 132 E HA 0.373 4.723 4.350 0.000 0.000 0.284 132 E C -1.357 175.094 176.600 -0.248 0.000 1.018 132 E CA -0.794 55.334 56.400 -0.453 0.000 0.817 132 E CB 1.201 30.482 29.700 -0.700 0.000 1.078 132 E HN 0.604 nan 8.360 nan 0.000 0.396 133 L N 5.874 126.972 121.223 -0.207 0.000 2.261 133 L HA 0.241 4.581 4.340 0.000 0.000 0.289 133 L C 0.298 177.085 176.870 -0.140 0.000 1.059 133 L CA -0.074 54.690 54.840 -0.127 0.000 0.816 133 L CB 0.429 42.443 42.059 -0.075 0.000 1.191 133 L HN 0.490 nan 8.230 nan 0.000 0.431 134 K N 2.673 123.003 120.400 -0.115 0.000 2.156 134 K HA 0.353 4.674 4.320 0.000 0.000 0.271 134 K C -0.055 176.506 176.600 -0.064 0.000 0.995 134 K CA -0.896 55.332 56.287 -0.097 0.000 0.890 134 K CB 1.819 34.267 32.500 -0.087 0.000 1.073 134 K HN 0.327 nan 8.250 nan 0.000 0.454 135 K N 1.215 121.583 120.400 -0.052 0.000 2.511 135 K HA -0.095 4.225 4.320 0.000 0.000 0.280 135 K C 0.686 177.266 176.600 -0.034 0.000 1.008 135 K CA 1.593 57.857 56.287 -0.038 0.000 1.050 135 K CB -0.199 32.285 32.500 -0.026 0.000 0.889 135 K HN 0.943 nan 8.250 nan 0.000 0.484 136 G N 2.176 110.957 108.800 -0.032 0.000 2.317 136 G HA2 -0.305 3.656 3.960 0.000 0.000 0.227 136 G HA3 -0.305 3.656 3.960 0.000 0.000 0.227 136 G C 0.212 175.095 174.900 -0.029 0.000 1.042 136 G CA 0.074 45.157 45.100 -0.027 0.000 0.623 136 G HN 0.990 nan 8.290 nan 0.000 0.509 137 A N 0.511 123.310 122.820 -0.034 0.000 2.448 137 A HA 0.588 4.908 4.320 0.000 0.000 0.239 137 A C 0.725 178.289 177.584 -0.033 0.000 1.080 137 A CA 1.502 53.519 52.037 -0.034 0.000 0.779 137 A CB 0.179 19.154 19.000 -0.041 0.000 1.026 137 A HN 0.873 nan 8.150 nan 0.000 0.499 138 T N 1.408 115.944 114.554 -0.029 0.000 2.845 138 T HA 0.493 4.843 4.350 0.000 0.000 0.288 138 T C -0.593 174.091 174.700 -0.028 0.000 0.980 138 T CA 0.043 62.128 62.100 -0.026 0.000 1.071 138 T CB 0.705 69.559 68.868 -0.023 0.000 0.941 138 T HN 0.557 nan 8.240 nan 0.000 0.487 139 L N 3.112 124.321 121.223 -0.023 0.000 2.409 139 L HA 0.544 4.884 4.340 0.000 0.000 0.272 139 L C -0.502 176.362 176.870 -0.010 0.000 0.980 139 L CA -0.609 54.219 54.840 -0.021 0.000 0.826 139 L CB 1.631 43.678 42.059 -0.020 0.000 1.268 139 L HN 0.463 nan 8.230 nan 0.000 0.407 140 K N 5.317 125.707 120.400 -0.016 0.000 2.227 140 K HA 0.519 4.839 4.320 0.000 0.000 0.280 140 K C -0.933 175.676 176.600 0.014 0.000 1.041 140 K CA -0.444 55.843 56.287 0.000 0.000 0.905 140 K CB 0.690 33.158 32.500 -0.053 0.000 1.068 140 K HN 0.678 nan 8.250 nan 0.000 0.470 141 I N 3.390 123.987 120.570 0.044 0.000 2.325 141 I HA 0.092 4.262 4.170 0.000 0.000 0.291 141 I C 0.471 176.626 176.117 0.063 0.000 1.019 141 I CA -0.237 61.082 61.300 0.033 0.000 1.302 141 I CB 1.689 39.689 38.000 -0.000 0.000 1.401 141 I HN 0.590 nan 8.210 nan 0.000 0.485 142 T N 5.963 120.556 114.554 0.065 0.000 2.940 142 T HA 0.603 4.953 4.350 0.000 0.000 0.288 142 T C 0.510 175.256 174.700 0.078 0.000 1.033 142 T CA -0.478 61.693 62.100 0.119 0.000 1.033 142 T CB 1.185 70.135 68.868 0.136 0.000 1.079 142 T HN 0.510 nan 8.240 nan 0.000 0.496 143 L N 1.179 122.481 121.223 0.132 0.000 2.858 143 L HA 0.373 4.714 4.340 0.000 0.000 0.251 143 L C 0.539 177.648 176.870 0.399 0.000 1.149 143 L CA -0.277 54.600 54.840 0.061 0.000 0.955 143 L CB 0.467 42.512 42.059 -0.023 0.000 1.289 143 L HN 0.544 nan 8.230 nan 0.000 0.542 144 D N 1.180 121.859 120.400 0.466 0.000 2.382 144 D HA -0.029 4.611 4.640 0.000 0.000 0.259 144 D C 0.760 177.304 176.300 0.406 0.000 1.224 144 D CA 0.418 54.669 54.000 0.418 0.000 0.894 144 D CB 0.708 41.775 40.800 0.444 0.000 1.127 144 D HN 0.163 nan 8.370 nan 0.000 0.487 145 N N 2.505 121.338 118.700 0.222 0.000 2.430 145 N HA -0.168 4.572 4.740 0.000 0.000 0.186 145 N C 1.463 176.797 175.510 -0.294 0.000 1.032 145 N CA 0.594 53.610 53.050 -0.057 0.000 0.893 145 N CB 0.147 38.627 38.487 -0.012 0.000 0.957 145 N HN 0.464 nan 8.380 nan 0.000 0.442 146 A N 0.054 122.683 122.820 -0.318 0.000 2.178 146 A HA -0.126 4.194 4.320 0.000 0.000 0.218 146 A C 0.652 177.756 177.584 -0.799 0.000 1.157 146 A CA 1.075 52.748 52.037 -0.607 0.000 0.689 146 A CB -0.341 18.178 19.000 -0.802 0.000 0.787 146 A HN 0.408 nan 8.150 nan 0.000 0.465 147 Y N -1.206 119.001 120.300 -0.156 0.000 2.588 147 Y HA 0.207 4.757 4.550 0.000 0.000 0.247 147 Y C 1.868 177.596 175.900 -0.287 0.000 1.157 147 Y CA 0.052 58.080 58.100 -0.121 0.000 1.215 147 Y CB -0.490 37.995 38.460 0.042 0.000 1.245 147 Y HN 0.417 nan 8.280 nan 0.000 0.534 148 M N -0.891 118.305 119.600 -0.673 0.000 2.460 148 M HA -0.006 4.474 4.480 0.000 0.000 0.263 148 M C 0.178 176.205 176.300 -0.455 0.000 1.071 148 M CA 1.971 56.584 55.300 -1.146 0.000 1.096 148 M CB -0.043 31.395 32.600 -1.937 0.000 1.408 148 M HN 0.163 nan 8.290 nan 0.000 0.463 149 E N 0.767 120.807 120.200 -0.267 0.000 2.603 149 E HA 0.173 4.524 4.350 0.000 0.000 0.211 149 E C -0.193 176.381 176.600 -0.044 0.000 0.995 149 E CA -0.050 56.274 56.400 -0.128 0.000 0.990 149 E CB 0.647 30.268 29.700 -0.132 0.000 1.036 149 E HN 0.568 nan 8.360 nan 0.000 0.475 150 K N 0.637 121.038 120.400 0.001 0.000 2.792 150 K HA 0.253 4.573 4.320 0.000 0.000 0.207 150 K C -0.564 176.102 176.600 0.111 0.000 1.103 150 K CA -0.285 56.043 56.287 0.067 0.000 1.048 150 K CB 0.595 33.161 32.500 0.111 0.000 0.777 150 K HN -0.009 nan 8.250 nan 0.000 0.468 151 C N 2.668 122.032 119.300 0.106 0.000 2.637 151 C HA 0.179 4.639 4.460 0.000 0.000 0.418 151 C C 0.681 175.718 174.990 0.078 0.000 1.319 151 C CA -0.285 58.804 59.018 0.118 0.000 1.949 151 C CB -0.585 27.243 27.740 0.146 0.000 2.639 151 C HN 0.671 nan 8.230 nan 0.000 0.594 152 D N 0.635 121.071 120.400 0.059 0.000 3.009 152 D HA 0.270 4.910 4.640 0.000 0.000 0.318 152 D C 0.227 176.540 176.300 0.022 0.000 1.273 152 D CA -0.617 53.407 54.000 0.039 0.000 1.001 152 D CB 0.079 40.896 40.800 0.029 0.000 1.411 152 D HN 0.320 nan 8.370 nan 0.000 0.577 153 E N -0.544 119.660 120.200 0.007 0.000 2.268 153 E HA 0.011 4.361 4.350 0.000 0.000 0.195 153 E C 0.895 177.484 176.600 -0.018 0.000 0.995 153 E CA 1.248 57.642 56.400 -0.011 0.000 0.836 153 E CB -0.472 29.214 29.700 -0.022 0.000 0.763 153 E HN 0.461 nan 8.360 nan 0.000 0.491 154 N N -0.383 118.306 118.700 -0.018 0.000 2.439 154 N HA 0.202 4.942 4.740 0.000 0.000 0.176 154 N C -0.203 175.284 175.510 -0.039 0.000 1.029 154 N CA 0.326 53.356 53.050 -0.033 0.000 0.886 154 N CB 0.693 39.155 38.487 -0.041 0.000 1.057 154 N HN 0.015 nan 8.380 nan 0.000 0.437 155 I N 1.160 121.712 120.570 -0.030 0.000 2.499 155 I HA 0.314 4.484 4.170 0.000 0.000 0.288 155 I C -1.602 174.532 176.117 0.029 0.000 1.048 155 I CA -0.821 60.457 61.300 -0.038 0.000 1.062 155 I CB 2.485 40.411 38.000 -0.123 0.000 1.238 155 I HN -0.083 nan 8.210 nan 0.000 0.426 156 L N 6.627 127.882 121.223 0.053 0.000 2.349 156 L HA 0.524 4.865 4.340 0.000 0.000 0.278 156 L C -1.395 175.580 176.870 0.175 0.000 0.996 156 L CA -0.195 54.712 54.840 0.111 0.000 0.825 156 L CB 1.478 43.578 42.059 0.069 0.000 1.243 156 L HN 0.658 nan 8.230 nan 0.000 0.412 157 W N 7.341 128.676 121.300 0.057 0.000 2.376 157 W HA 0.625 5.285 4.660 0.000 0.000 0.322 157 W C -1.370 175.192 176.519 0.071 0.000 1.160 157 W CA -0.564 56.828 57.345 0.078 0.000 1.218 157 W CB 1.221 30.750 29.460 0.114 0.000 1.205 157 W HN 0.519 nan 8.180 nan 0.000 0.559 158 L N 2.885 123.679 121.223 -0.714 0.000 2.359 158 L HA 0.582 4.923 4.340 0.000 0.000 0.256 158 L C 0.154 176.173 176.870 -1.419 0.000 1.026 158 L CA -0.835 53.531 54.840 -0.790 0.000 0.828 158 L CB 1.692 43.575 42.059 -0.292 0.000 1.406 158 L HN 0.505 nan 8.230 nan 0.000 0.413 159 D N -1.205 118.672 120.400 -0.872 0.000 2.328 159 D HA -0.017 4.623 4.640 0.000 0.000 0.221 159 D C 0.018 176.217 176.300 -0.168 0.000 1.072 159 D CA 0.233 53.887 54.000 -0.577 0.000 0.850 159 D CB -0.236 40.503 40.800 -0.103 0.000 0.922 159 D HN 0.502 nan 8.370 nan 0.000 0.516 160 Y N 2.413 122.529 120.300 -0.305 0.000 2.650 160 Y HA 0.267 4.817 4.550 0.000 0.000 0.343 160 Y C 1.032 176.835 175.900 -0.162 0.000 1.078 160 Y CA -1.457 56.533 58.100 -0.183 0.000 1.356 160 Y CB 0.483 38.849 38.460 -0.157 0.000 1.204 160 Y HN -0.265 nan 8.280 nan 0.000 0.508 161 K N 2.606 122.970 120.400 -0.060 0.000 2.211 161 K HA -0.140 4.180 4.320 0.000 0.000 0.204 161 K C 0.483 176.906 176.600 -0.294 0.000 1.047 161 K CA 0.876 57.078 56.287 -0.142 0.000 0.935 161 K CB 0.235 32.723 32.500 -0.019 0.000 0.728 161 K HN 0.602 nan 8.250 nan 0.000 0.452 162 N N 1.046 119.423 118.700 -0.539 0.000 2.251 162 N HA 0.051 4.791 4.740 0.000 0.000 0.217 162 N C 1.315 176.303 175.510 -0.870 0.000 1.124 162 N CA -0.017 52.701 53.050 -0.553 0.000 0.843 162 N CB 0.267 38.612 38.487 -0.237 0.000 1.024 162 N HN 0.200 nan 8.380 nan 0.000 0.501 163 I N 0.096 119.991 120.570 -1.125 0.000 2.264 163 I HA -0.326 3.844 4.170 0.000 0.000 0.248 163 I C 1.452 177.356 176.117 -0.355 0.000 1.111 163 I CA 1.214 62.044 61.300 -0.785 0.000 1.382 163 I CB 0.151 37.880 38.000 -0.452 0.000 1.060 163 I HN 0.134 nan 8.210 nan 0.000 0.418 164 C N 1.321 120.441 119.300 -0.300 0.000 2.432 164 C HA -0.061 4.400 4.460 0.000 0.000 0.282 164 C C 2.482 177.372 174.990 -0.168 0.000 1.388 164 C CA 0.329 59.220 59.018 -0.211 0.000 1.777 164 C CB -1.105 26.508 27.740 -0.211 0.000 1.882 164 C HN 0.480 nan 8.230 nan 0.000 0.520 165 K N 1.399 121.696 120.400 -0.171 0.000 2.167 165 K HA -0.006 4.315 4.320 0.000 0.000 0.203 165 K C 1.748 178.305 176.600 -0.071 0.000 1.052 165 K CA 1.327 57.549 56.287 -0.109 0.000 0.956 165 K CB -0.658 31.786 32.500 -0.094 0.000 0.735 165 K HN 0.593 nan 8.250 nan 0.000 0.451 166 V N -2.401 117.473 119.914 -0.066 0.000 3.643 166 V HA 0.247 4.367 4.120 0.000 0.000 0.280 166 V C 0.833 176.921 176.094 -0.011 0.000 1.351 166 V CA -0.453 61.842 62.300 -0.008 0.000 1.073 166 V CB 0.459 32.323 31.823 0.068 0.000 0.863 166 V HN -0.103 nan 8.190 nan 0.000 0.436 167 V N 1.363 121.251 119.914 -0.043 0.000 2.850 167 V HA 0.598 4.718 4.120 0.000 0.000 0.315 167 V C -0.854 175.208 176.094 -0.053 0.000 1.064 167 V CA -0.376 61.900 62.300 -0.040 0.000 0.979 167 V CB 1.972 33.764 31.823 -0.050 0.000 1.039 167 V HN 0.560 nan 8.190 nan 0.000 0.452 168 D N 1.768 122.142 120.400 -0.044 0.000 2.493 168 D HA 0.388 5.028 4.640 0.000 0.000 0.239 168 D C -0.905 175.367 176.300 -0.048 0.000 1.049 168 D CA -0.311 53.661 54.000 -0.046 0.000 1.008 168 D CB 2.240 43.021 40.800 -0.033 0.000 1.398 168 D HN 0.295 nan 8.370 nan 0.000 0.513 169 V N 0.840 120.726 119.914 -0.047 0.000 2.529 169 V HA 0.372 4.493 4.120 0.000 0.000 0.292 169 V C 1.459 177.535 176.094 -0.031 0.000 1.028 169 V CA 1.536 63.812 62.300 -0.040 0.000 1.074 169 V CB 0.318 32.119 31.823 -0.037 0.000 0.958 169 V HN 1.006 nan 8.190 nan 0.000 0.481 170 G N 3.957 112.739 108.800 -0.030 0.000 2.254 170 G HA2 -0.238 3.722 3.960 0.000 0.000 0.225 170 G HA3 -0.238 3.722 3.960 0.000 0.000 0.225 170 G C 0.503 175.388 174.900 -0.025 0.000 1.003 170 G CA 0.077 45.162 45.100 -0.025 0.000 0.622 170 G HN 0.718 nan 8.290 nan 0.000 0.507 171 S N 1.384 117.069 115.700 -0.026 0.000 2.559 171 S HA 0.397 4.868 4.470 0.000 0.000 0.282 171 S C 0.419 174.997 174.600 -0.037 0.000 1.336 171 S CA 0.385 58.574 58.200 -0.019 0.000 1.037 171 S CB 0.843 64.032 63.200 -0.017 0.000 0.853 171 S HN 0.503 nan 8.310 nan 0.000 0.523 172 K N 1.386 121.770 120.400 -0.026 0.000 2.182 172 K HA 0.559 4.879 4.320 0.000 0.000 0.262 172 K C -1.244 175.279 176.600 -0.129 0.000 0.957 172 K CA -0.651 55.563 56.287 -0.122 0.000 0.842 172 K CB 1.613 34.040 32.500 -0.122 0.000 1.099 172 K HN 0.268 nan 8.250 nan 0.000 0.438 173 V N 3.848 123.608 119.914 -0.257 0.000 2.448 173 V HA 0.315 4.435 4.120 0.000 0.000 0.295 173 V C -1.158 174.752 176.094 -0.307 0.000 1.025 173 V CA -0.912 61.299 62.300 -0.150 0.000 0.859 173 V CB 0.629 32.404 31.823 -0.081 0.000 0.988 173 V HN 0.590 nan 8.190 nan 0.000 0.431 174 Y N 3.115 123.424 120.300 0.016 0.000 2.387 174 Y HA 0.745 5.295 4.550 0.000 0.000 0.336 174 Y C 0.084 176.001 175.900 0.028 0.000 1.067 174 Y CA -0.830 57.284 58.100 0.023 0.000 1.114 174 Y CB 2.062 40.539 38.460 0.028 0.000 1.208 174 Y HN 0.376 nan 8.280 nan 0.000 0.458 175 V N 1.628 121.639 119.914 0.162 0.000 2.789 175 V HA 0.332 4.452 4.120 0.000 0.000 0.311 175 V C -0.897 175.271 176.094 0.123 0.000 1.073 175 V CA -1.295 61.074 62.300 0.115 0.000 0.921 175 V CB 1.752 33.617 31.823 0.070 0.000 1.009 175 V HN 0.820 nan 8.190 nan 0.000 0.426 176 D N 3.695 124.163 120.400 0.114 0.000 3.437 176 D HA -0.148 4.492 4.640 0.000 0.000 0.243 176 D C 0.249 176.614 176.300 0.109 0.000 1.104 176 D CA 1.140 55.205 54.000 0.109 0.000 1.009 176 D CB -0.782 40.079 40.800 0.102 0.000 0.937 176 D HN 0.907 nan 8.370 nan 0.000 0.417 177 D N 0.628 121.092 120.400 0.107 0.000 2.837 177 D HA -0.164 4.476 4.640 0.000 0.000 0.230 177 D C 1.249 177.602 176.300 0.087 0.000 1.152 177 D CA 2.178 56.233 54.000 0.091 0.000 0.736 177 D CB -1.541 39.306 40.800 0.079 0.000 1.084 177 D HN 1.270 nan 8.370 nan 0.000 0.429 178 G N -0.842 108.031 108.800 0.123 0.000 2.166 178 G HA2 -0.382 3.578 3.960 0.000 0.000 0.260 178 G HA3 -0.382 3.578 3.960 0.000 0.000 0.260 178 G C 1.110 176.128 174.900 0.197 0.000 0.986 178 G CA 0.715 45.910 45.100 0.159 0.000 0.683 178 G HN 0.519 nan 8.290 nan 0.000 0.527 179 L N -0.807 120.506 121.223 0.150 0.000 2.179 179 L HA 0.332 4.672 4.340 0.000 0.000 0.208 179 L C 1.549 178.493 176.870 0.124 0.000 1.096 179 L CA 0.663 55.578 54.840 0.125 0.000 0.779 179 L CB 0.006 42.125 42.059 0.100 0.000 0.922 179 L HN 0.289 nan 8.230 nan 0.000 0.443 180 I N -0.177 120.466 120.570 0.121 0.000 2.377 180 I HA 0.180 4.350 4.170 0.000 0.000 0.293 180 I C -0.049 176.091 176.117 0.037 0.000 0.987 180 I CA -0.242 61.098 61.300 0.067 0.000 1.185 180 I CB 1.696 39.722 38.000 0.044 0.000 1.341 180 I HN 0.017 nan 8.210 nan 0.000 0.455 181 S N 7.169 122.836 115.700 -0.055 0.000 2.521 181 S HA 0.841 5.311 4.470 0.000 0.000 0.295 181 S C -0.923 173.540 174.600 -0.229 0.000 1.098 181 S CA -0.842 57.190 58.200 -0.280 0.000 0.999 181 S CB 1.670 64.671 63.200 -0.333 0.000 1.034 181 S HN 0.463 nan 8.310 nan 0.000 0.483 182 L N 1.776 122.826 121.223 -0.288 0.000 2.370 182 L HA 0.635 4.975 4.340 0.000 0.000 0.266 182 L C -0.398 176.363 176.870 -0.182 0.000 1.002 182 L CA -0.741 53.994 54.840 -0.175 0.000 0.818 182 L CB 2.125 44.113 42.059 -0.119 0.000 1.325 182 L HN 0.738 nan 8.230 nan 0.000 0.418 183 Q N 1.298 121.029 119.800 -0.115 0.000 2.331 183 Q HA 0.465 4.806 4.340 0.000 0.000 0.267 183 Q C -1.302 174.661 176.000 -0.061 0.000 1.006 183 Q CA -0.738 55.012 55.803 -0.089 0.000 0.818 183 Q CB 2.347 31.044 28.738 -0.069 0.000 1.276 183 Q HN 0.500 nan 8.270 nan 0.000 0.450 184 V N 5.514 125.395 119.914 -0.056 0.000 2.485 184 V HA -0.003 4.117 4.120 0.000 0.000 0.287 184 V C 0.649 176.722 176.094 -0.034 0.000 1.022 184 V CA 0.237 62.511 62.300 -0.043 0.000 1.067 184 V CB 0.679 32.471 31.823 -0.050 0.000 0.967 184 V HN 0.786 nan 8.190 nan 0.000 0.479 185 K N 2.936 123.323 120.400 -0.022 0.000 2.244 185 K HA 0.217 4.537 4.320 0.000 0.000 0.200 185 K C 0.589 177.183 176.600 -0.011 0.000 1.052 185 K CA 0.594 56.873 56.287 -0.014 0.000 0.980 185 K CB 0.379 32.876 32.500 -0.006 0.000 0.838 185 K HN 0.721 nan 8.250 nan 0.000 0.481 186 Q N 0.063 119.860 119.800 -0.004 0.000 2.456 186 Q HA 0.330 4.671 4.340 0.000 0.000 0.284 186 Q C -1.235 174.720 176.000 -0.075 0.000 1.061 186 Q CA -0.525 55.270 55.803 -0.015 0.000 0.799 186 Q CB 2.189 30.950 28.738 0.039 0.000 1.445 186 Q HN -0.128 nan 8.270 nan 0.000 0.411 191 F N -0.195 119.729 119.950 -0.043 0.000 2.685 191 F HA 0.794 5.321 4.527 0.000 0.000 0.315 191 F C -2.208 173.558 175.800 -0.057 0.000 1.126 191 F CA -1.235 56.737 58.000 -0.047 0.000 0.950 191 F CB 1.508 40.486 39.000 -0.036 0.000 1.360 191 F HN -0.209 nan 8.300 nan 0.000 0.469 192 L N 2.873 124.194 121.223 0.163 0.000 2.436 192 L HA 0.670 5.011 4.340 0.000 0.000 0.268 192 L C -1.170 175.815 176.870 0.192 0.000 0.974 192 L CA -1.282 53.594 54.840 0.060 0.000 0.826 192 L CB 2.067 44.109 42.059 -0.029 0.000 1.291 192 L HN 0.772 nan 8.230 nan 0.000 0.406 193 V N 2.900 122.920 119.914 0.177 0.000 2.370 193 V HA 0.753 4.873 4.120 0.000 0.000 0.283 193 V C -0.007 176.111 176.094 0.039 0.000 1.023 193 V CA 0.186 62.556 62.300 0.118 0.000 0.857 193 V CB 1.709 33.617 31.823 0.142 0.000 0.985 193 V HN 0.907 nan 8.190 nan 0.000 0.443 194 T N 2.603 117.164 114.554 0.012 0.000 2.916 194 T HA 0.615 4.965 4.350 0.000 0.000 0.292 194 T C -0.678 174.009 174.700 -0.022 0.000 1.064 194 T CA -0.694 61.397 62.100 -0.015 0.000 1.011 194 T CB 1.977 70.826 68.868 -0.031 0.000 1.152 194 T HN 0.849 nan 8.240 nan 0.000 0.510 195 E N 1.047 121.227 120.200 -0.034 0.000 2.171 195 E HA 0.494 4.844 4.350 0.000 0.000 0.271 195 E C -0.941 175.630 176.600 -0.049 0.000 0.916 195 E CA -0.975 55.404 56.400 -0.036 0.000 0.774 195 E CB 1.808 31.489 29.700 -0.031 0.000 1.128 195 E HN 0.560 nan 8.360 nan 0.000 0.403 196 V N 5.351 125.237 119.914 -0.047 0.000 2.421 196 V HA -0.024 4.097 4.120 0.000 0.000 0.271 196 V C 1.127 177.190 176.094 -0.051 0.000 1.031 196 V CA 0.521 62.789 62.300 -0.053 0.000 1.032 196 V CB 0.632 32.425 31.823 -0.050 0.000 1.009 196 V HN 0.828 nan 8.190 nan 0.000 0.477 197 E N 3.395 123.558 120.200 -0.062 0.000 2.021 197 E HA 0.032 4.383 4.350 0.000 0.000 0.191 197 E C 0.428 177.010 176.600 -0.029 0.000 0.971 197 E CA 0.426 56.797 56.400 -0.047 0.000 0.825 197 E CB 0.139 29.802 29.700 -0.062 0.000 0.788 197 E HN 0.641 nan 8.360 nan 0.000 0.460 198 N N 1.279 119.965 118.700 -0.024 0.000 2.420 198 N HA 0.163 4.903 4.740 0.000 0.000 0.249 198 N C -0.208 175.298 175.510 -0.007 0.000 1.033 198 N CA -0.017 53.035 53.050 0.002 0.000 0.944 198 N CB 1.583 40.093 38.487 0.039 0.000 1.113 198 N HN 0.095 nan 8.380 nan 0.000 0.502 199 G N 0.212 109.002 108.800 -0.017 0.000 2.580 199 G HA2 0.677 4.637 3.960 0.000 0.000 0.278 199 G HA3 0.677 4.637 3.960 0.000 0.000 0.278 199 G C 0.138 175.019 174.900 -0.031 0.000 1.212 199 G CA -0.215 44.861 45.100 -0.041 0.000 0.939 199 G HN 0.638 nan 8.290 nan 0.000 0.513 200 G N -1.974 106.777 108.800 -0.082 0.000 2.324 200 G HA2 0.397 4.357 3.960 0.000 0.000 0.293 200 G HA3 0.397 4.357 3.960 0.000 0.000 0.293 200 G C -1.457 173.359 174.900 -0.139 0.000 1.297 200 G CA -1.075 43.993 45.100 -0.052 0.000 0.853 200 G HN 0.475 nan 8.290 nan 0.000 0.535 201 F N -0.149 119.817 119.950 0.026 0.000 2.410 201 F HA 0.650 5.177 4.527 0.000 0.000 0.348 201 F C 0.417 176.235 175.800 0.031 0.000 1.106 201 F CA -0.431 57.584 58.000 0.025 0.000 1.163 201 F CB 1.759 40.773 39.000 0.023 0.000 1.129 201 F HN 0.334 nan 8.300 nan 0.000 0.516 202 L N 3.634 124.966 121.223 0.182 0.000 2.325 202 L HA 0.719 5.060 4.340 0.000 0.000 0.281 202 L C 0.085 177.032 176.870 0.128 0.000 1.004 202 L CA -0.006 54.910 54.840 0.128 0.000 0.823 202 L CB 1.061 43.168 42.059 0.080 0.000 1.236 202 L HN 0.631 nan 8.230 nan 0.000 0.415 203 G N 2.432 111.298 108.800 0.111 0.000 2.543 203 G HA2 0.499 4.459 3.960 0.000 0.000 0.267 203 G HA3 0.499 4.459 3.960 0.000 0.000 0.267 203 G C -0.795 174.157 174.900 0.087 0.000 1.406 203 G CA -0.553 44.600 45.100 0.089 0.000 1.048 203 G HN 0.608 nan 8.290 nan 0.000 0.548 204 S N -0.695 115.050 115.700 0.075 0.000 2.617 204 S HA 0.412 4.882 4.470 0.000 0.000 0.283 204 S C -0.177 174.484 174.600 0.101 0.000 1.189 204 S CA -0.573 57.679 58.200 0.087 0.000 1.036 204 S CB 1.302 64.542 63.200 0.066 0.000 1.014 204 S HN 0.558 nan 8.310 nan 0.000 0.522 205 K N 0.256 120.736 120.400 0.133 0.000 3.148 205 K HA -0.149 4.171 4.320 0.000 0.000 0.267 205 K C -0.709 175.982 176.600 0.152 0.000 0.996 205 K CA 0.538 56.919 56.287 0.156 0.000 0.737 205 K CB -1.037 31.555 32.500 0.153 0.000 1.308 205 K HN 0.313 nan 8.250 nan 0.000 0.470 206 K N 0.348 120.828 120.400 0.134 0.000 2.098 206 K HA 0.311 4.632 4.320 0.000 0.000 0.261 206 K C 0.845 177.516 176.600 0.119 0.000 0.987 206 K CA -0.211 56.152 56.287 0.126 0.000 0.916 206 K CB 1.228 33.794 32.500 0.109 0.000 1.039 206 K HN 0.300 nan 8.250 nan 0.000 0.455 207 G N 0.459 109.332 108.800 0.121 0.000 2.442 207 G HA2 0.361 4.321 3.960 0.000 0.000 0.249 207 G HA3 0.361 4.321 3.960 0.000 0.000 0.249 207 G C -0.577 174.378 174.900 0.093 0.000 1.263 207 G CA -0.399 44.765 45.100 0.107 0.000 0.846 207 G HN 0.222 nan 8.290 nan 0.000 0.555 208 V N 3.422 123.374 119.914 0.064 0.000 2.555 208 V HA 0.394 4.514 4.120 0.000 0.000 0.302 208 V C -0.265 175.859 176.094 0.051 0.000 1.038 208 V CA -1.057 61.281 62.300 0.063 0.000 0.887 208 V CB 1.724 33.569 31.823 0.036 0.000 0.991 208 V HN 0.753 nan 8.190 nan 0.000 0.434 209 N N 4.321 123.084 118.700 0.106 0.000 2.269 209 N HA 0.588 5.328 4.740 0.000 0.000 0.304 209 N C -1.197 174.399 175.510 0.144 0.000 1.072 209 N CA -0.549 52.558 53.050 0.094 0.000 0.802 209 N CB 2.867 41.411 38.487 0.094 0.000 1.348 209 N HN 0.473 nan 8.380 nan 0.000 0.484 210 L N 2.662 123.935 121.223 0.084 0.000 2.581 210 L HA 0.364 4.704 4.340 0.000 0.000 0.241 210 L C -2.414 174.506 176.870 0.083 0.000 1.265 210 L CA -1.613 53.286 54.840 0.100 0.000 0.954 210 L CB 0.839 42.941 42.059 0.071 0.000 1.269 210 L HN 0.169 nan 8.230 nan 0.000 0.475 211 P HA 0.123 nan 4.420 nan 0.000 0.268 211 P C 1.062 178.391 177.300 0.047 0.000 1.205 211 P CA 0.556 63.692 63.100 0.060 0.000 0.771 211 P CB 1.028 32.754 31.700 0.043 0.000 0.858 212 G N 1.268 110.073 108.800 0.008 0.000 2.189 212 G HA2 -0.189 3.771 3.960 0.000 0.000 0.267 212 G HA3 -0.189 3.771 3.960 0.000 0.000 0.267 212 G C 0.399 175.298 174.900 -0.003 0.000 0.975 212 G CA 0.160 45.250 45.100 -0.018 0.000 0.644 212 G HN 0.879 nan 8.290 nan 0.000 0.537 213 A N -0.171 122.659 122.820 0.017 0.000 2.295 213 A HA 0.888 5.209 4.320 0.000 0.000 0.318 213 A C 0.623 178.219 177.584 0.020 0.000 1.134 213 A CA 0.622 52.672 52.037 0.023 0.000 0.827 213 A CB 1.247 20.273 19.000 0.044 0.000 1.136 213 A HN 1.927 nan 8.150 nan 0.000 0.493 214 A N 2.300 125.135 122.820 0.024 0.000 2.923 214 A HA 0.510 4.830 4.320 0.000 0.000 0.306 214 A C 0.021 177.627 177.584 0.037 0.000 1.542 214 A CA -0.323 51.728 52.037 0.023 0.000 1.225 214 A CB -0.841 18.171 19.000 0.021 0.000 1.147 214 A HN 0.833 nan 8.150 nan 0.000 0.542 215 V N 2.871 122.787 119.914 0.003 0.000 2.529 215 V HA 0.022 4.142 4.120 0.000 0.000 0.292 215 V C 0.814 176.876 176.094 -0.053 0.000 1.028 215 V CA 0.762 63.032 62.300 -0.049 0.000 1.074 215 V CB 0.724 32.403 31.823 -0.241 0.000 0.958 215 V HN 0.928 nan 8.190 nan 0.000 0.481 216 D N 3.652 124.065 120.400 0.022 0.000 2.424 216 D HA 0.125 4.765 4.640 0.000 0.000 0.220 216 D C 0.307 176.605 176.300 -0.003 0.000 1.150 216 D CA -0.337 53.681 54.000 0.031 0.000 0.831 216 D CB -0.043 40.806 40.800 0.083 0.000 0.981 216 D HN 0.415 nan 8.370 nan 0.000 0.500 217 L N 1.305 122.452 121.223 -0.126 0.000 2.483 217 L HA 0.192 4.532 4.340 0.000 0.000 0.275 217 L C -1.540 175.291 176.870 -0.065 0.000 1.220 217 L CA -1.348 53.418 54.840 -0.124 0.000 0.833 217 L CB -0.054 41.837 42.059 -0.279 0.000 1.102 217 L HN -0.049 nan 8.230 nan 0.000 0.490 218 P HA 0.000 nan 4.420 nan 0.000 0.268 218 P C 0.050 177.346 177.300 -0.007 0.000 1.205 218 P CA -0.170 62.926 63.100 -0.007 0.000 0.771 218 P CB 0.970 32.675 31.700 0.009 0.000 0.858 219 A N 3.605 126.429 122.820 0.007 0.000 1.940 219 A HA -0.055 4.265 4.320 0.000 0.000 0.219 219 A C 0.959 178.562 177.584 0.032 0.000 1.176 219 A CA 1.486 53.537 52.037 0.023 0.000 0.631 219 A CB -0.503 18.511 19.000 0.023 0.000 0.814 219 A HN 0.449 nan 8.150 nan 0.000 0.446 220 V N 1.036 120.966 119.914 0.026 0.000 2.419 220 V HA 0.359 4.479 4.120 0.000 0.000 0.287 220 V C 0.161 176.272 176.094 0.028 0.000 1.017 220 V CA -0.276 62.041 62.300 0.029 0.000 0.844 220 V CB 1.102 32.941 31.823 0.026 0.000 1.011 220 V HN 0.551 nan 8.190 nan 0.000 0.429 221 S N 2.584 118.303 115.700 0.031 0.000 2.655 221 S HA 0.336 4.806 4.470 0.000 0.000 0.265 221 S C 1.076 175.700 174.600 0.040 0.000 1.240 221 S CA -0.007 58.213 58.200 0.032 0.000 0.986 221 S CB 1.520 64.740 63.200 0.032 0.000 0.985 221 S HN 0.653 nan 8.310 nan 0.000 0.562 222 E N 0.964 121.189 120.200 0.041 0.000 2.085 222 E HA -0.192 4.159 4.350 0.000 0.000 0.194 222 E C 1.924 178.557 176.600 0.055 0.000 0.994 222 E CA 1.927 58.354 56.400 0.045 0.000 0.801 222 E CB -0.385 29.340 29.700 0.041 0.000 0.743 222 E HN 0.776 nan 8.360 nan 0.000 0.453 223 K N 0.079 120.513 120.400 0.056 0.000 2.026 223 K HA -0.181 4.139 4.320 0.000 0.000 0.208 223 K C 1.524 178.178 176.600 0.090 0.000 1.048 223 K CA 1.833 58.163 56.287 0.072 0.000 0.929 223 K CB -0.196 32.346 32.500 0.070 0.000 0.713 223 K HN 0.066 nan 8.250 nan 0.000 0.439 224 D N 0.917 121.358 120.400 0.069 0.000 2.149 224 D HA -0.169 4.471 4.640 0.000 0.000 0.198 224 D C 1.984 178.310 176.300 0.044 0.000 0.990 224 D CA 1.260 55.290 54.000 0.051 0.000 0.839 224 D CB -0.174 40.650 40.800 0.039 0.000 0.948 224 D HN 0.345 nan 8.370 nan 0.000 0.460 225 I N 0.891 121.492 120.570 0.052 0.000 2.179 225 I HA -0.275 3.895 4.170 0.000 0.000 0.242 225 I C 2.440 178.605 176.117 0.080 0.000 1.088 225 I CA 0.999 62.330 61.300 0.052 0.000 1.357 225 I CB -0.158 37.871 38.000 0.049 0.000 1.051 225 I HN -0.065 nan 8.210 nan 0.000 0.409 226 Q N 0.434 120.304 119.800 0.116 0.000 2.124 226 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 226 Q C 1.800 177.965 176.000 0.275 0.000 0.977 226 Q CA 1.445 57.367 55.803 0.200 0.000 0.850 226 Q CB -0.481 28.372 28.738 0.192 0.000 0.901 226 Q HN 0.522 nan 8.270 nan 0.000 0.429 227 D N 0.297 120.820 120.400 0.206 0.000 2.117 227 D HA -0.075 4.565 4.640 0.000 0.000 0.198 227 D C 2.141 178.383 176.300 -0.096 0.000 0.982 227 D CA 0.629 54.661 54.000 0.054 0.000 0.828 227 D CB -0.142 40.634 40.800 -0.040 0.000 0.967 227 D HN 0.188 nan 8.370 nan 0.000 0.464 228 L N 0.582 121.771 121.223 -0.056 0.000 2.056 228 L HA -0.126 4.214 4.340 0.000 0.000 0.207 228 L C 2.345 179.198 176.870 -0.028 0.000 1.078 228 L CA 1.096 55.893 54.840 -0.072 0.000 0.749 228 L CB -0.225 41.808 42.059 -0.043 0.000 0.901 228 L HN -0.046 nan 8.230 nan 0.000 0.433 229 K N -0.431 119.986 120.400 0.029 0.000 2.057 229 K HA -0.223 4.097 4.320 0.000 0.000 0.207 229 K C 2.087 178.711 176.600 0.039 0.000 1.049 229 K CA 1.641 57.952 56.287 0.040 0.000 0.931 229 K CB -0.369 32.178 32.500 0.077 0.000 0.714 229 K HN 0.115 nan 8.250 nan 0.000 0.440 230 F N 1.630 121.521 119.950 -0.098 0.000 2.126 230 F HA -0.185 4.342 4.527 0.000 0.000 0.299 230 F C 2.109 177.812 175.800 -0.162 0.000 1.096 230 F CA 1.871 59.765 58.000 -0.176 0.000 1.255 230 F CB -0.632 38.079 39.000 -0.481 0.000 0.997 230 F HN 0.016 nan 8.300 nan 0.000 0.479 231 G N -0.027 108.709 108.800 -0.107 0.000 2.440 231 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 231 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 231 G C 1.714 176.499 174.900 -0.193 0.000 1.154 231 G CA 1.219 46.205 45.100 -0.191 0.000 0.767 231 G HN 0.362 nan 8.290 nan 0.000 0.552 232 V N 0.820 120.653 119.914 -0.136 0.000 2.295 232 V HA -0.190 3.930 4.120 0.000 0.000 0.246 232 V C 2.672 178.686 176.094 -0.133 0.000 1.049 232 V CA 2.257 64.494 62.300 -0.105 0.000 1.024 232 V CB -0.584 31.202 31.823 -0.061 0.000 0.648 232 V HN 0.480 nan 8.190 nan 0.000 0.447 233 E N -0.306 119.791 120.200 -0.171 0.000 2.110 233 E HA -0.222 4.128 4.350 0.000 0.000 0.193 233 E C 2.117 178.571 176.600 -0.243 0.000 0.988 233 E CA 1.018 57.307 56.400 -0.184 0.000 0.804 233 E CB -0.112 29.473 29.700 -0.193 0.000 0.745 233 E HN 0.562 nan 8.360 nan 0.000 0.458 234 Q N 0.417 119.994 119.800 -0.372 0.000 2.403 234 Q HA -0.043 4.298 4.340 0.000 0.000 0.203 234 Q C -0.178 175.711 176.000 -0.185 0.000 0.932 234 Q CA 0.330 55.925 55.803 -0.347 0.000 0.945 234 Q CB 0.423 28.826 28.738 -0.559 0.000 1.045 234 Q HN 0.179 nan 8.270 nan 0.000 0.511 235 D N 0.252 120.563 120.400 -0.147 0.000 2.746 235 D HA -0.144 4.496 4.640 0.000 0.000 0.236 235 D C -0.145 176.115 176.300 -0.068 0.000 1.129 235 D CA 0.602 54.551 54.000 -0.085 0.000 0.691 235 D CB -1.353 39.413 40.800 -0.057 0.000 1.077 235 D HN 0.169 nan 8.370 nan 0.000 0.432 236 V N -2.693 117.166 119.914 -0.092 0.000 3.139 236 V HA 0.228 4.348 4.120 0.000 0.000 0.307 236 V C 1.421 177.483 176.094 -0.053 0.000 1.095 236 V CA 0.525 62.780 62.300 -0.076 0.000 1.160 236 V CB 1.140 32.898 31.823 -0.109 0.000 1.003 236 V HN 0.061 nan 8.190 nan 0.000 0.489 237 D N 2.331 122.707 120.400 -0.041 0.000 2.271 237 D HA 0.169 4.810 4.640 0.000 0.000 0.206 237 D C 0.639 176.927 176.300 -0.021 0.000 0.967 237 D CA 1.521 55.516 54.000 -0.009 0.000 0.867 237 D CB 0.454 41.270 40.800 0.027 0.000 0.960 237 D HN 0.832 nan 8.370 nan 0.000 0.509 238 M N -1.383 118.167 119.600 -0.083 0.000 2.562 238 M HA 0.431 4.912 4.480 0.000 0.000 0.281 238 M C -1.980 174.193 176.300 -0.211 0.000 1.195 238 M CA -0.864 54.382 55.300 -0.090 0.000 0.888 238 M CB 2.748 35.336 32.600 -0.020 0.000 1.731 238 M HN -0.428 nan 8.290 nan 0.000 0.493 239 V N 2.454 122.293 119.914 -0.125 0.000 2.495 239 V HA 0.580 4.700 4.120 0.000 0.000 0.298 239 V C -1.285 174.849 176.094 0.068 0.000 1.031 239 V CA -0.366 61.852 62.300 -0.137 0.000 0.871 239 V CB 1.871 33.648 31.823 -0.078 0.000 0.988 239 V HN 0.682 nan 8.190 nan 0.000 0.432 240 F N 3.397 123.315 119.950 -0.054 0.000 2.334 240 F HA 0.655 5.183 4.527 0.000 0.000 0.367 240 F C 0.661 176.422 175.800 -0.066 0.000 1.115 240 F CA -1.557 56.409 58.000 -0.055 0.000 1.116 240 F CB 1.045 40.019 39.000 -0.044 0.000 1.230 240 F HN 0.513 nan 8.300 nan 0.000 0.484 241 A N 2.750 125.635 122.820 0.109 0.000 2.269 241 A HA 0.545 4.865 4.320 0.000 0.000 0.302 241 A C 0.376 177.957 177.584 -0.006 0.000 1.266 241 A CA -0.369 51.689 52.037 0.035 0.000 0.894 241 A CB 0.083 19.090 19.000 0.013 0.000 1.147 241 A HN 0.584 nan 8.150 nan 0.000 0.537 242 S N 1.412 117.104 115.700 -0.014 0.000 2.564 242 S HA 0.419 4.889 4.470 0.000 0.000 0.278 242 S C -0.095 174.489 174.600 -0.027 0.000 1.333 242 S CA 0.030 58.144 58.200 -0.143 0.000 1.048 242 S CB -0.357 62.776 63.200 -0.113 0.000 0.900 242 S HN 0.807 nan 8.310 nan 0.000 0.505 243 F N -0.243 119.704 119.950 -0.005 0.000 3.091 243 F HA -0.163 4.364 4.527 0.000 0.000 0.288 243 F C 0.225 176.014 175.800 -0.018 0.000 0.907 243 F CA -0.276 57.716 58.000 -0.014 0.000 1.028 243 F CB -1.775 37.211 39.000 -0.024 0.000 1.022 243 F HN 0.390 nan 8.300 nan 0.000 0.665 244 I N 0.966 121.576 120.570 0.067 0.000 2.598 244 I HA 0.013 4.183 4.170 0.000 0.000 0.284 244 I C 1.491 177.631 176.117 0.039 0.000 1.140 244 I CA 0.590 61.910 61.300 0.035 0.000 1.420 244 I CB 0.976 38.965 38.000 -0.018 0.000 1.387 244 I HN 0.347 nan 8.210 nan 0.000 0.553 245 R N 4.867 125.387 120.500 0.033 0.000 2.344 245 R HA 0.172 4.512 4.340 0.000 0.000 0.209 245 R C -0.201 176.102 176.300 0.005 0.000 0.886 245 R CA 0.157 56.276 56.100 0.032 0.000 1.040 245 R CB 0.620 30.944 30.300 0.041 0.000 1.114 245 R HN 0.652 nan 8.270 nan 0.000 0.547 246 K N -2.688 117.701 120.400 -0.018 0.000 2.642 246 K HA 0.451 4.771 4.320 0.000 0.000 0.290 246 K C -0.145 176.414 176.600 -0.069 0.000 1.006 246 K CA -0.296 55.971 56.287 -0.033 0.000 0.869 246 K CB 0.815 33.310 32.500 -0.007 0.000 1.499 246 K HN -0.162 nan 8.250 nan 0.000 0.403 247 A N 0.965 123.738 122.820 -0.077 0.000 1.908 247 A HA -0.136 4.185 4.320 0.000 0.000 0.218 247 A C 2.261 179.765 177.584 -0.134 0.000 1.181 247 A CA 2.495 54.447 52.037 -0.142 0.000 0.627 247 A CB -1.160 17.810 19.000 -0.050 0.000 0.818 247 A HN 0.851 nan 8.150 nan 0.000 0.445 248 A N 0.015 122.848 122.820 0.021 0.000 1.978 248 A HA -0.208 4.112 4.320 0.000 0.000 0.220 248 A C 1.710 179.309 177.584 0.025 0.000 1.170 248 A CA 1.973 54.062 52.037 0.087 0.000 0.636 248 A CB -0.583 18.460 19.000 0.071 0.000 0.810 248 A HN 0.491 nan 8.150 nan 0.000 0.448 249 D N -0.208 120.180 120.400 -0.021 0.000 2.117 249 D HA -0.099 4.541 4.640 0.000 0.000 0.197 249 D C 2.070 178.338 176.300 -0.053 0.000 0.987 249 D CA 1.466 55.454 54.000 -0.019 0.000 0.829 249 D CB -0.504 40.289 40.800 -0.012 0.000 0.961 249 D HN 0.257 nan 8.370 nan 0.000 0.460 250 V N 1.339 121.167 119.914 -0.144 0.000 2.343 250 V HA -0.229 3.892 4.120 0.000 0.000 0.247 250 V C 2.211 178.206 176.094 -0.166 0.000 1.051 250 V CA 1.546 63.727 62.300 -0.197 0.000 1.036 250 V CB -0.636 30.990 31.823 -0.328 0.000 0.654 250 V HN 0.304 nan 8.190 nan 0.000 0.451 251 H N 0.344 119.407 119.070 -0.012 0.000 2.457 251 H HA -0.073 4.484 4.556 0.001 0.000 0.294 251 H C 2.367 177.693 175.328 -0.003 0.000 1.064 251 H CA 1.425 57.468 56.048 -0.009 0.000 1.330 251 H CB -0.068 29.688 29.762 -0.010 0.000 1.395 251 H HN 0.594 nan 8.280 nan 0.000 0.541 252 E N 0.268 120.523 120.200 0.092 0.000 2.072 252 E HA -0.095 4.255 4.350 0.000 0.000 0.191 252 E C 2.400 179.023 176.600 0.038 0.000 0.985 252 E CA 0.975 57.410 56.400 0.057 0.000 0.801 252 E CB 0.104 29.828 29.700 0.039 0.000 0.750 252 E HN 0.153 nan 8.360 nan 0.000 0.452 253 V N 1.266 121.192 119.914 0.020 0.000 2.295 253 V HA -0.266 3.854 4.120 0.000 0.000 0.246 253 V C 2.427 178.530 176.094 0.015 0.000 1.049 253 V CA 1.990 64.296 62.300 0.009 0.000 1.024 253 V CB -0.479 31.340 31.823 -0.007 0.000 0.648 253 V HN 0.134 nan 8.190 nan 0.000 0.447 254 R N 0.758 121.276 120.500 0.030 0.000 2.091 254 R HA -0.212 4.128 4.340 0.000 0.000 0.238 254 R C 2.310 178.635 176.300 0.040 0.000 1.136 254 R CA 2.117 58.243 56.100 0.044 0.000 0.959 254 R CB -0.485 29.869 30.300 0.090 0.000 0.856 254 R HN 0.493 nan 8.270 nan 0.000 0.437 255 K N -0.247 120.182 120.400 0.048 0.000 2.097 255 K HA -0.106 4.215 4.320 0.000 0.000 0.206 255 K C 1.803 178.417 176.600 0.023 0.000 1.049 255 K CA 1.420 57.727 56.287 0.034 0.000 0.933 255 K CB -0.027 32.495 32.500 0.035 0.000 0.717 255 K HN 0.136 nan 8.250 nan 0.000 0.442 256 I N 1.566 122.149 120.570 0.021 0.000 2.179 256 I HA -0.263 3.907 4.170 0.000 0.000 0.242 256 I C 2.206 178.328 176.117 0.008 0.000 1.088 256 I CA 1.331 62.641 61.300 0.016 0.000 1.357 256 I CB -1.051 36.958 38.000 0.015 0.000 1.051 256 I HN 0.253 nan 8.210 nan 0.000 0.409 257 L N 0.187 121.412 121.223 0.003 0.000 2.079 257 L HA -0.063 4.278 4.340 0.000 0.000 0.210 257 L C 1.581 178.451 176.870 0.000 0.000 1.081 257 L CA 0.963 55.800 54.840 -0.005 0.000 0.752 257 L CB -1.092 40.961 42.059 -0.009 0.000 0.896 257 L HN 0.494 nan 8.230 nan 0.000 0.433 258 G N 0.272 109.076 108.800 0.008 0.000 2.641 258 G HA2 -0.423 3.537 3.960 0.000 0.000 0.254 258 G HA3 -0.423 3.537 3.960 0.000 0.000 0.254 258 G C 0.496 175.400 174.900 0.007 0.000 1.315 258 G CA 0.559 45.664 45.100 0.009 0.000 0.907 258 G HN 0.327 nan 8.290 nan 0.000 0.572 259 E N 0.016 120.219 120.200 0.005 0.000 2.051 259 E HA -0.102 4.248 4.350 0.000 0.000 0.192 259 E C 2.389 178.990 176.600 0.002 0.000 0.991 259 E CA 2.241 58.644 56.400 0.004 0.000 0.799 259 E CB -0.270 29.432 29.700 0.004 0.000 0.748 259 E HN 0.604 nan 8.360 nan 0.000 0.449 260 K N -0.998 119.401 120.400 -0.002 0.000 2.152 260 K HA -0.072 4.248 4.320 0.000 0.000 0.206 260 K C 1.512 178.106 176.600 -0.010 0.000 1.048 260 K CA 1.405 57.688 56.287 -0.007 0.000 0.933 260 K CB -0.332 32.162 32.500 -0.011 0.000 0.721 260 K HN 0.248 nan 8.250 nan 0.000 0.447 261 G N 0.864 109.659 108.800 -0.009 0.000 3.434 261 G HA2 -0.028 3.933 3.960 0.000 0.000 0.258 261 G HA3 -0.028 3.933 3.960 0.000 0.000 0.258 261 G C 0.768 175.668 174.900 -0.001 0.000 1.128 261 G CA -0.303 44.790 45.100 -0.012 0.000 0.792 261 G HN 0.374 nan 8.290 nan 0.000 0.539 262 K N -0.208 120.196 120.400 0.006 0.000 2.280 262 K HA -0.032 4.289 4.320 0.000 0.000 0.202 262 K C 1.219 177.832 176.600 0.021 0.000 1.047 262 K CA 1.288 57.584 56.287 0.015 0.000 0.942 262 K CB -0.205 32.304 32.500 0.015 0.000 0.739 262 K HN 0.280 nan 8.250 nan 0.000 0.457 263 N N 0.439 119.151 118.700 0.020 0.000 2.280 263 N HA 0.194 4.934 4.740 0.000 0.000 0.192 263 N C -0.338 175.191 175.510 0.031 0.000 1.109 263 N CA -0.341 52.728 53.050 0.031 0.000 0.855 263 N CB 0.285 38.792 38.487 0.033 0.000 0.974 263 N HN 0.097 nan 8.380 nan 0.000 0.482 264 I N 1.911 122.490 120.570 0.015 0.000 2.556 264 I HA -0.005 4.165 4.170 0.000 0.000 0.284 264 I C 0.252 176.380 176.117 0.018 0.000 1.114 264 I CA -0.124 61.180 61.300 0.006 0.000 1.418 264 I CB 0.523 38.512 38.000 -0.019 0.000 1.394 264 I HN -0.092 nan 8.210 nan 0.000 0.552 265 K N 7.366 127.783 120.400 0.028 0.000 2.249 265 K HA 0.465 4.785 4.320 0.000 0.000 0.280 265 K C -0.426 176.195 176.600 0.035 0.000 1.033 265 K CA -0.263 56.048 56.287 0.041 0.000 0.946 265 K CB 1.105 33.642 32.500 0.061 0.000 1.005 265 K HN 0.480 nan 8.250 nan 0.000 0.469 266 I N 4.520 125.107 120.570 0.028 0.000 2.312 266 I HA 0.195 4.365 4.170 0.000 0.000 0.290 266 I C -0.111 176.026 176.117 0.034 0.000 1.008 266 I CA -0.696 60.620 61.300 0.027 0.000 1.226 266 I CB 0.872 38.870 38.000 -0.003 0.000 1.371 266 I HN 0.180 nan 8.210 nan 0.000 0.468 267 I N 5.349 125.977 120.570 0.096 0.000 2.328 267 I HA 0.227 4.397 4.170 0.000 0.000 0.287 267 I C 0.346 176.475 176.117 0.019 0.000 1.012 267 I CA -0.179 61.158 61.300 0.062 0.000 1.195 267 I CB 1.069 39.154 38.000 0.140 0.000 1.350 267 I HN 0.447 nan 8.210 nan 0.000 0.464 268 S N 6.496 122.173 115.700 -0.039 0.000 2.523 268 S HA 0.286 4.756 4.470 0.000 0.000 0.275 268 S C 0.257 174.818 174.600 -0.066 0.000 1.281 268 S CA -0.598 57.571 58.200 -0.050 0.000 1.050 268 S CB 0.685 63.839 63.200 -0.076 0.000 0.937 268 S HN 0.365 nan 8.310 nan 0.000 0.492 269 K N 2.851 123.203 120.400 -0.079 0.000 2.276 269 K HA 0.320 4.640 4.320 0.000 0.000 0.285 269 K C -0.585 175.957 176.600 -0.097 0.000 1.062 269 K CA -0.364 55.849 56.287 -0.124 0.000 0.918 269 K CB 0.525 32.915 32.500 -0.184 0.000 1.055 269 K HN 0.418 nan 8.250 nan 0.000 0.477 270 I N 4.412 124.943 120.570 -0.066 0.000 2.297 270 I HA 0.055 4.225 4.170 0.000 0.000 0.291 270 I C 0.693 176.772 176.117 -0.063 0.000 1.033 270 I CA 0.155 61.441 61.300 -0.024 0.000 1.253 270 I CB 0.484 38.505 38.000 0.034 0.000 1.396 270 I HN 0.808 nan 8.210 nan 0.000 0.476 271 E N 4.377 124.550 120.200 -0.043 0.000 2.948 271 E HA 0.176 4.526 4.350 0.000 0.000 0.186 271 E C -0.650 176.003 176.600 0.088 0.000 0.951 271 E CA -0.527 55.855 56.400 -0.031 0.000 1.308 271 E CB 0.291 29.889 29.700 -0.171 0.000 1.037 271 E HN 0.660 nan 8.360 nan 0.000 0.469 272 N N -0.706 118.048 118.700 0.090 0.000 2.853 272 N HA 0.079 4.819 4.740 0.000 0.000 0.258 272 N C 0.291 175.853 175.510 0.086 0.000 1.444 272 N CA -0.828 52.292 53.050 0.116 0.000 0.837 272 N CB 0.454 39.036 38.487 0.159 0.000 1.489 272 N HN -0.053 nan 8.380 nan 0.000 0.529 273 H N -0.284 118.799 119.070 0.023 0.000 2.353 273 H HA -0.060 4.496 4.556 0.000 0.000 0.300 273 H C 0.993 176.332 175.328 0.017 0.000 1.090 273 H CA 2.172 58.225 56.048 0.008 0.000 1.327 273 H CB 0.338 30.101 29.762 0.001 0.000 1.383 273 H HN 0.826 nan 8.280 nan 0.000 0.508 274 E N -0.266 120.009 120.200 0.125 0.000 2.110 274 E HA -0.110 4.240 4.350 0.000 0.000 0.193 274 E C 2.411 179.019 176.600 0.014 0.000 0.988 274 E CA 0.889 57.333 56.400 0.073 0.000 0.804 274 E CB -0.304 29.447 29.700 0.084 0.000 0.745 274 E HN 0.581 nan 8.360 nan 0.000 0.458 275 G N 0.333 109.149 108.800 0.027 0.000 2.442 275 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 275 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 275 G C 1.606 176.534 174.900 0.046 0.000 1.141 275 G CA 0.994 46.116 45.100 0.036 0.000 0.763 275 G HN 0.231 nan 8.290 nan 0.000 0.554 276 V N 0.482 120.369 119.914 -0.045 0.000 2.323 276 V HA -0.101 4.019 4.120 0.000 0.000 0.244 276 V C 2.878 178.925 176.094 -0.079 0.000 1.041 276 V CA 1.774 64.020 62.300 -0.089 0.000 1.025 276 V CB -0.444 31.246 31.823 -0.221 0.000 0.656 276 V HN 0.298 nan 8.190 nan 0.000 0.451 277 R N 0.199 120.598 120.500 -0.167 0.000 2.092 277 R HA -0.029 4.311 4.340 0.000 0.000 0.231 277 R C 1.821 178.116 176.300 -0.009 0.000 1.119 277 R CA 1.019 57.054 56.100 -0.107 0.000 0.970 277 R CB -0.200 30.035 30.300 -0.108 0.000 0.864 277 R HN 0.447 nan 8.270 nan 0.000 0.440 278 R N -0.026 120.480 120.500 0.009 0.000 2.568 278 R HA 0.060 4.400 4.340 0.000 0.000 0.288 278 R C 0.912 177.216 176.300 0.006 0.000 1.077 278 R CA -0.267 55.837 56.100 0.008 0.000 1.102 278 R CB 0.002 30.299 30.300 -0.005 0.000 1.278 278 R HN 0.138 nan 8.270 nan 0.000 0.560 279 F N 2.178 122.085 119.950 -0.073 0.000 2.126 279 F HA -0.248 4.279 4.527 0.001 0.000 0.299 279 F C 1.499 177.262 175.800 -0.062 0.000 1.096 279 F CA 1.819 59.774 58.000 -0.074 0.000 1.255 279 F CB 0.167 39.115 39.000 -0.087 0.000 0.997 279 F HN 0.018 nan 8.300 nan 0.000 0.479 280 D N 0.274 120.609 120.400 -0.108 0.000 2.144 280 D HA -0.216 4.424 4.640 0.000 0.000 0.199 280 D C 2.170 178.329 176.300 -0.236 0.000 0.984 280 D CA 1.736 55.630 54.000 -0.176 0.000 0.834 280 D CB -0.527 40.261 40.800 -0.021 0.000 0.955 280 D HN 0.694 nan 8.370 nan 0.000 0.465 281 E N 0.616 120.715 120.200 -0.168 0.000 2.107 281 E HA -0.106 4.244 4.350 0.000 0.000 0.191 281 E C 2.249 178.730 176.600 -0.200 0.000 0.982 281 E CA 0.574 56.892 56.400 -0.137 0.000 0.809 281 E CB -0.456 29.200 29.700 -0.073 0.000 0.756 281 E HN 0.242 nan 8.360 nan 0.000 0.459 282 I N 0.799 121.206 120.570 -0.272 0.000 2.179 282 I HA -0.238 3.932 4.170 0.000 0.000 0.242 282 I C 2.544 178.430 176.117 -0.385 0.000 1.088 282 I CA 0.707 61.824 61.300 -0.306 0.000 1.357 282 I CB -0.268 37.565 38.000 -0.279 0.000 1.051 282 I HN 0.157 nan 8.210 nan 0.000 0.409 283 L N 1.236 122.087 121.223 -0.620 0.000 2.012 283 L HA -0.255 4.085 4.340 0.000 0.000 0.210 283 L C 2.448 179.158 176.870 -0.266 0.000 1.073 283 L CA 2.090 56.617 54.840 -0.522 0.000 0.748 283 L CB -0.709 40.937 42.059 -0.689 0.000 0.891 283 L HN 0.221 nan 8.230 nan 0.000 0.431 284 E N -0.276 119.794 120.200 -0.218 0.000 2.110 284 E HA -0.174 4.176 4.350 0.000 0.000 0.193 284 E C 1.974 178.523 176.600 -0.086 0.000 0.988 284 E CA 1.541 57.872 56.400 -0.116 0.000 0.804 284 E CB -0.328 29.323 29.700 -0.081 0.000 0.745 284 E HN 0.547 nan 8.360 nan 0.000 0.458 285 A N -0.323 122.420 122.820 -0.128 0.000 2.119 285 A HA 0.156 4.476 4.320 0.000 0.000 0.216 285 A C 1.178 178.679 177.584 -0.138 0.000 1.152 285 A CA 0.508 52.461 52.037 -0.141 0.000 0.708 285 A CB 0.061 18.845 19.000 -0.360 0.000 0.805 285 A HN 0.192 nan 8.150 nan 0.000 0.460 286 S N -0.191 115.426 115.700 -0.138 0.000 2.690 286 S HA 0.318 4.788 4.470 0.000 0.000 0.291 286 S C 0.014 174.575 174.600 -0.065 0.000 1.138 286 S CA -0.580 57.555 58.200 -0.107 0.000 1.013 286 S CB 1.143 64.265 63.200 -0.130 0.000 1.053 286 S HN 0.377 nan 8.310 nan 0.000 0.539 287 D N 0.453 120.829 120.400 -0.040 0.000 2.305 287 D HA 0.235 4.875 4.640 0.000 0.000 0.206 287 D C 0.845 177.112 176.300 -0.056 0.000 0.974 287 D CA 0.580 54.567 54.000 -0.022 0.000 0.871 287 D CB 0.365 41.170 40.800 0.008 0.000 0.947 287 D HN 0.629 nan 8.370 nan 0.000 0.516 288 G N -0.250 108.508 108.800 -0.070 0.000 2.489 288 G HA2 0.458 4.418 3.960 0.000 0.000 0.305 288 G HA3 0.458 4.418 3.960 0.000 0.000 0.305 288 G C -1.840 173.011 174.900 -0.082 0.000 1.311 288 G CA -0.571 44.470 45.100 -0.098 0.000 0.813 288 G HN -0.077 nan 8.290 nan 0.000 0.480 289 I N 0.448 120.969 120.570 -0.082 0.000 2.769 289 I HA 0.526 4.696 4.170 0.000 0.000 0.298 289 I C -0.497 175.545 176.117 -0.124 0.000 1.128 289 I CA -0.672 60.596 61.300 -0.054 0.000 1.031 289 I CB 2.033 40.083 38.000 0.084 0.000 1.235 289 I HN 0.642 nan 8.210 nan 0.000 0.423 290 M N 5.286 124.792 119.600 -0.155 0.000 2.227 290 M HA 0.455 4.935 4.480 0.000 0.000 0.335 290 M C -1.288 174.927 176.300 -0.142 0.000 1.053 290 M CA -0.742 54.429 55.300 -0.215 0.000 0.973 290 M CB 1.684 34.074 32.600 -0.350 0.000 1.623 290 M HN 0.281 nan 8.290 nan 0.000 0.434 291 V N 5.150 124.985 119.914 -0.131 0.000 2.352 291 V HA 0.241 4.362 4.120 0.000 0.000 0.253 291 V C 0.580 176.605 176.094 -0.115 0.000 1.083 291 V CA -0.371 61.862 62.300 -0.112 0.000 0.993 291 V CB -0.052 31.706 31.823 -0.108 0.000 1.111 291 V HN 0.865 nan 8.190 nan 0.000 0.490 292 A N 5.854 128.602 122.820 -0.120 0.000 2.922 292 A HA 0.343 4.663 4.320 0.000 0.000 0.298 292 A C 1.404 178.934 177.584 -0.089 0.000 1.588 292 A CA -0.384 51.578 52.037 -0.126 0.000 1.288 292 A CB -0.312 18.579 19.000 -0.182 0.000 1.130 292 A HN 0.841 nan 8.150 nan 0.000 0.557 293 R N 1.454 121.915 120.500 -0.065 0.000 2.189 293 R HA -0.082 4.258 4.340 0.000 0.000 0.218 293 R C 2.225 178.511 176.300 -0.024 0.000 1.074 293 R CA 1.109 57.184 56.100 -0.041 0.000 0.991 293 R CB 0.019 30.303 30.300 -0.028 0.000 0.883 293 R HN 0.707 nan 8.270 nan 0.000 0.457 294 G N 1.555 110.343 108.800 -0.020 0.000 2.552 294 G HA2 -0.271 3.690 3.960 0.000 0.000 0.216 294 G HA3 -0.271 3.690 3.960 0.000 0.000 0.216 294 G C 0.996 175.902 174.900 0.011 0.000 1.240 294 G CA 0.945 46.046 45.100 0.002 0.000 0.796 294 G HN 0.197 nan 8.290 nan 0.000 0.568 295 D N 0.030 120.438 120.400 0.014 0.000 2.144 295 D HA -0.073 4.567 4.640 0.000 0.000 0.200 295 D C 2.479 178.805 176.300 0.043 0.000 0.978 295 D CA 0.563 54.603 54.000 0.068 0.000 0.833 295 D CB -0.094 40.791 40.800 0.141 0.000 0.961 295 D HN 0.158 nan 8.370 nan 0.000 0.470 296 L N 1.098 122.323 121.223 0.003 0.000 2.042 296 L HA -0.066 4.274 4.340 0.000 0.000 0.210 296 L C 2.143 179.006 176.870 -0.012 0.000 1.076 296 L CA 1.876 56.714 54.840 -0.004 0.000 0.749 296 L CB -0.850 41.189 42.059 -0.033 0.000 0.893 296 L HN 0.005 nan 8.230 nan 0.000 0.432 297 G N -1.596 107.193 108.800 -0.018 0.000 2.848 297 G HA2 -0.010 3.950 3.960 0.000 0.000 0.208 297 G HA3 -0.010 3.950 3.960 0.000 0.000 0.208 297 G C 1.381 176.242 174.900 -0.065 0.000 1.152 297 G CA 0.550 45.633 45.100 -0.028 0.000 0.789 297 G HN 0.489 nan 8.290 nan 0.000 0.531 298 I N -0.659 119.866 120.570 -0.075 0.000 3.172 298 I HA 0.105 4.275 4.170 0.000 0.000 0.278 298 I C 2.253 178.263 176.117 -0.178 0.000 1.174 298 I CA 0.212 61.408 61.300 -0.173 0.000 1.445 298 I CB 0.156 38.085 38.000 -0.119 0.000 1.175 298 I HN -0.041 nan 8.210 nan 0.000 0.447 299 E N 1.665 121.830 120.200 -0.058 0.000 2.107 299 E HA 0.017 4.367 4.350 0.000 0.000 0.191 299 E C 0.829 177.425 176.600 -0.008 0.000 0.982 299 E CA 0.838 57.230 56.400 -0.012 0.000 0.809 299 E CB 0.154 29.888 29.700 0.056 0.000 0.756 299 E HN 0.532 nan 8.360 nan 0.000 0.459 300 I N -2.111 118.454 120.570 -0.008 0.000 2.797 300 I HA 0.463 4.633 4.170 0.000 0.000 0.307 300 I C -2.668 173.433 176.117 -0.028 0.000 1.033 300 I CA -3.021 58.283 61.300 0.007 0.000 1.071 300 I CB 2.036 40.063 38.000 0.046 0.000 1.255 300 I HN -0.353 nan 8.210 nan 0.000 0.445 301 P HA 0.017 nan 4.420 nan 0.000 0.262 301 P C 0.418 177.715 177.300 -0.004 0.000 1.182 301 P CA 0.250 63.341 63.100 -0.014 0.000 0.761 301 P CB 0.950 32.654 31.700 0.006 0.000 0.795 302 A N 4.999 127.816 122.820 -0.006 0.000 1.978 302 A HA -0.220 4.101 4.320 0.000 0.000 0.220 302 A C 1.796 179.416 177.584 0.060 0.000 1.170 302 A CA 1.602 53.647 52.037 0.014 0.000 0.636 302 A CB -0.886 18.119 19.000 0.008 0.000 0.810 302 A HN 0.665 nan 8.150 nan 0.000 0.448 303 E N 0.441 120.685 120.200 0.073 0.000 2.472 303 E HA -0.162 4.189 4.350 0.000 0.000 0.200 303 E C 1.129 177.856 176.600 0.212 0.000 1.046 303 E CA 1.243 57.729 56.400 0.143 0.000 0.871 303 E CB -0.255 29.512 29.700 0.111 0.000 0.806 303 E HN 0.668 nan 8.360 nan 0.000 0.533 304 K N 0.521 120.966 120.400 0.073 0.000 2.367 304 K HA 0.141 4.461 4.320 0.000 0.000 0.194 304 K C 1.896 178.403 176.600 -0.156 0.000 1.027 304 K CA 0.154 56.397 56.287 -0.072 0.000 1.075 304 K CB 0.611 33.068 32.500 -0.072 0.000 0.845 304 K HN -0.078 nan 8.250 nan 0.000 0.529 305 V N 1.856 121.761 119.914 -0.014 0.000 2.332 305 V HA -0.276 3.844 4.120 0.000 0.000 0.248 305 V C 2.054 178.114 176.094 -0.057 0.000 1.055 305 V CA 1.948 64.230 62.300 -0.031 0.000 1.038 305 V CB -0.648 31.188 31.823 0.021 0.000 0.651 305 V HN 0.367 nan 8.190 nan 0.000 0.450 306 F N -0.012 119.910 119.950 -0.047 0.000 2.269 306 F HA -0.085 4.442 4.527 0.000 0.000 0.301 306 F C 1.887 177.648 175.800 -0.064 0.000 1.082 306 F CA 1.333 59.302 58.000 -0.051 0.000 1.360 306 F CB -1.090 37.888 39.000 -0.037 0.000 1.041 306 F HN 0.080 nan 8.300 nan 0.000 0.512 307 L N 0.875 121.451 121.223 -1.078 0.000 2.027 307 L HA -0.094 4.246 4.340 0.000 0.000 0.206 307 L C 3.025 179.658 176.870 -0.395 0.000 1.074 307 L CA 1.232 55.604 54.840 -0.781 0.000 0.745 307 L CB -1.249 40.363 42.059 -0.744 0.000 0.898 307 L HN 0.326 nan 8.230 nan 0.000 0.433 308 A N -0.435 122.188 122.820 -0.328 0.000 1.902 308 A HA -0.289 4.031 4.320 0.000 0.000 0.217 308 A C 2.276 179.712 177.584 -0.247 0.000 1.181 308 A CA 1.907 53.785 52.037 -0.265 0.000 0.623 308 A CB -0.651 18.223 19.000 -0.210 0.000 0.818 308 A HN 0.502 nan 8.150 nan 0.000 0.443 309 Q N -0.170 119.522 119.800 -0.180 0.000 2.030 309 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 309 Q C 1.997 177.913 176.000 -0.141 0.000 0.986 309 Q CA 2.193 57.916 55.803 -0.133 0.000 0.843 309 Q CB -0.160 28.545 28.738 -0.054 0.000 0.904 309 Q HN 0.676 nan 8.270 nan 0.000 0.420 310 K N -0.162 120.165 120.400 -0.121 0.000 2.097 310 K HA -0.115 4.205 4.320 0.000 0.000 0.205 310 K C 2.191 178.697 176.600 -0.156 0.000 1.050 310 K CA 1.267 57.493 56.287 -0.101 0.000 0.938 310 K CB -0.204 32.269 32.500 -0.045 0.000 0.718 310 K HN 0.323 nan 8.250 nan 0.000 0.442 311 M N 1.234 120.706 119.600 -0.213 0.000 2.086 311 M HA -0.153 4.328 4.480 0.000 0.000 0.261 311 M C 1.893 177.986 176.300 -0.345 0.000 1.067 311 M CA 1.756 56.905 55.300 -0.252 0.000 1.116 311 M CB -0.288 32.145 32.600 -0.279 0.000 1.348 311 M HN 0.126 nan 8.290 nan 0.000 0.407 312 I N 0.082 120.385 120.570 -0.446 0.000 2.202 312 I HA -0.314 3.856 4.170 0.000 0.000 0.242 312 I C 2.365 178.308 176.117 -0.290 0.000 1.091 312 I CA 1.030 61.955 61.300 -0.627 0.000 1.368 312 I CB -0.320 37.321 38.000 -0.598 0.000 1.058 312 I HN 0.249 nan 8.210 nan 0.000 0.410 313 I N 0.585 121.040 120.570 -0.191 0.000 2.226 313 I HA -0.223 3.947 4.170 0.000 0.000 0.245 313 I C 2.673 178.736 176.117 -0.090 0.000 1.100 313 I CA 1.618 62.852 61.300 -0.111 0.000 1.374 313 I CB -0.961 36.986 38.000 -0.088 0.000 1.057 313 I HN 0.278 nan 8.210 nan 0.000 0.413 314 G N 0.815 109.551 108.800 -0.107 0.000 2.446 314 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 314 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 314 G C 1.821 176.685 174.900 -0.060 0.000 1.168 314 G CA 0.500 45.549 45.100 -0.085 0.000 0.771 314 G HN 0.306 nan 8.290 nan 0.000 0.551 315 R N -0.667 119.798 120.500 -0.057 0.000 2.092 315 R HA -0.013 4.327 4.340 0.000 0.000 0.231 315 R C 2.670 179.018 176.300 0.080 0.000 1.119 315 R CA 1.108 57.230 56.100 0.037 0.000 0.970 315 R CB -0.600 29.781 30.300 0.135 0.000 0.864 315 R HN 0.388 nan 8.270 nan 0.000 0.440 316 C N 0.657 120.001 119.300 0.074 0.000 2.446 316 C HA -0.040 4.420 4.460 0.000 0.000 0.277 316 C C 2.205 177.188 174.990 -0.011 0.000 1.275 316 C CA 0.668 59.718 59.018 0.053 0.000 1.727 316 C CB -1.187 26.577 27.740 0.039 0.000 2.010 316 C HN 0.569 nan 8.230 nan 0.000 0.486 317 N N 0.198 118.878 118.700 -0.033 0.000 2.104 317 N HA -0.147 4.593 4.740 0.000 0.000 0.190 317 N C 2.032 177.496 175.510 -0.077 0.000 1.024 317 N CA 0.943 53.959 53.050 -0.056 0.000 0.853 317 N CB -0.205 38.248 38.487 -0.057 0.000 1.008 317 N HN 0.507 nan 8.380 nan 0.000 0.424 318 R N 0.680 121.145 120.500 -0.058 0.000 2.091 318 R HA -0.091 4.249 4.340 0.000 0.000 0.238 318 R C 2.017 178.282 176.300 -0.059 0.000 1.136 318 R CA 1.374 57.438 56.100 -0.060 0.000 0.959 318 R CB -0.240 30.041 30.300 -0.030 0.000 0.856 318 R HN 0.235 nan 8.270 nan 0.000 0.437 319 A N -0.393 122.407 122.820 -0.033 0.000 2.169 319 A HA 0.152 4.472 4.320 0.000 0.000 0.212 319 A C 1.379 178.946 177.584 -0.027 0.000 1.153 319 A CA 0.873 52.896 52.037 -0.023 0.000 0.756 319 A CB -0.023 18.972 19.000 -0.008 0.000 0.813 319 A HN 0.476 nan 8.150 nan 0.000 0.471 320 G N -0.439 108.333 108.800 -0.047 0.000 2.198 320 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 320 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 320 G C 0.061 174.988 174.900 0.045 0.000 1.025 320 G CA 0.706 45.797 45.100 -0.015 0.000 0.769 320 G HN 0.578 nan 8.290 nan 0.000 0.507 321 K N 0.498 120.892 120.400 -0.011 0.000 2.159 321 K HA 0.444 4.764 4.320 0.000 0.000 0.266 321 K C -2.491 174.016 176.600 -0.156 0.000 0.975 321 K CA -2.145 54.107 56.287 -0.058 0.000 0.865 321 K CB 1.725 34.196 32.500 -0.049 0.000 1.087 321 K HN -0.057 nan 8.250 nan 0.000 0.446 322 P HA -0.070 nan 4.420 nan 0.000 0.264 322 P C -1.002 176.174 177.300 -0.207 0.000 1.183 322 P CA -0.111 62.753 63.100 -0.393 0.000 0.763 322 P CB 0.594 31.957 31.700 -0.562 0.000 0.807 323 V N 5.483 125.300 119.914 -0.162 0.000 2.638 323 V HA 0.508 4.629 4.120 0.000 0.000 0.306 323 V C -0.847 175.170 176.094 -0.128 0.000 1.052 323 V CA -0.858 61.371 62.300 -0.119 0.000 0.885 323 V CB 1.431 33.209 31.823 -0.075 0.000 0.999 323 V HN 0.284 nan 8.190 nan 0.000 0.424 324 I N 6.320 126.797 120.570 -0.155 0.000 2.404 324 I HA 0.432 4.602 4.170 0.000 0.000 0.293 324 I C -0.122 175.911 176.117 -0.139 0.000 0.992 324 I CA -0.367 60.835 61.300 -0.164 0.000 1.149 324 I CB 1.578 39.413 38.000 -0.274 0.000 1.315 324 I HN 0.633 nan 8.210 nan 0.000 0.446 325 C N 6.497 125.738 119.300 -0.099 0.000 2.347 325 C HA 0.858 5.319 4.460 0.000 0.000 0.353 325 C C 0.419 175.363 174.990 -0.076 0.000 1.273 325 C CA -0.100 58.870 59.018 -0.080 0.000 1.861 325 C CB -0.481 27.229 27.740 -0.050 0.000 2.420 325 C HN 0.871 nan 8.230 nan 0.000 0.542 326 A N 4.439 127.212 122.820 -0.078 0.000 2.454 326 A HA 0.915 5.235 4.320 0.000 0.000 0.302 326 A C -0.205 177.356 177.584 -0.038 0.000 1.079 326 A CA -0.174 51.825 52.037 -0.064 0.000 0.731 326 A CB 1.123 20.064 19.000 -0.099 0.000 1.299 326 A HN 1.362 nan 8.150 nan 0.000 0.413 327 T N 1.276 115.821 114.554 -0.016 0.000 0.660 327 T HA -0.068 4.282 4.350 0.000 0.000 0.762 327 T C 0.011 174.716 174.700 0.008 0.000 0.990 327 T CA 0.656 62.756 62.100 -0.000 0.000 4.021 327 T CB -1.348 67.515 68.868 -0.008 0.000 2.273 327 T HN 1.571 nan 8.240 nan 0.000 0.396 328 Q N 0.159 119.971 119.800 0.019 0.000 2.481 328 Q HA -0.262 4.078 4.340 0.000 0.000 0.258 328 Q C 1.546 177.557 176.000 0.018 0.000 0.961 328 Q CA 1.489 57.305 55.803 0.022 0.000 1.121 328 Q CB -1.157 27.593 28.738 0.022 0.000 1.503 328 Q HN 0.841 nan 8.270 nan 0.000 0.544 329 M N -0.528 119.082 119.600 0.016 0.000 2.159 329 M HA -0.116 4.364 4.480 0.000 0.000 0.263 329 M C 1.147 177.457 176.300 0.017 0.000 1.063 329 M CA 1.536 56.844 55.300 0.013 0.000 1.110 329 M CB 0.117 32.724 32.600 0.012 0.000 1.374 329 M HN 0.276 nan 8.290 nan 0.000 0.411 330 L N -0.729 120.508 121.223 0.023 0.000 3.255 330 L HA 0.160 4.500 4.340 0.000 0.000 0.293 330 L C 1.173 178.062 176.870 0.032 0.000 1.302 330 L CA -0.366 54.489 54.840 0.025 0.000 0.977 330 L CB 0.274 42.351 42.059 0.030 0.000 1.390 330 L HN 0.058 nan 8.230 nan 0.000 0.588 331 E N 1.345 121.564 120.200 0.030 0.000 2.097 331 E HA -0.255 4.095 4.350 0.000 0.000 0.196 331 E C 2.176 178.800 176.600 0.041 0.000 1.000 331 E CA 2.139 58.561 56.400 0.036 0.000 0.804 331 E CB 0.172 29.891 29.700 0.032 0.000 0.740 331 E HN 0.507 nan 8.360 nan 0.000 0.454 332 S N -0.479 115.240 115.700 0.032 0.000 2.442 332 S HA -0.169 4.301 4.470 0.000 0.000 0.236 332 S C 1.861 176.489 174.600 0.047 0.000 1.007 332 S CA 1.241 59.461 58.200 0.033 0.000 0.965 332 S CB -0.383 62.827 63.200 0.017 0.000 0.773 332 S HN 0.320 nan 8.310 nan 0.000 0.504 333 M N 0.608 120.239 119.600 0.050 0.000 2.686 333 M HA 0.190 4.670 4.480 0.000 0.000 0.246 333 M C 1.502 177.900 176.300 0.162 0.000 1.096 333 M CA 0.570 55.917 55.300 0.080 0.000 1.076 333 M CB -0.600 32.034 32.600 0.058 0.000 1.504 333 M HN 0.346 nan 8.290 nan 0.000 0.524 334 I N 0.285 120.926 120.570 0.118 0.000 2.361 334 I HA -0.286 3.884 4.170 0.000 0.000 0.251 334 I C 2.148 178.354 176.117 0.149 0.000 1.133 334 I CA 1.193 62.560 61.300 0.112 0.000 1.413 334 I CB -0.194 37.847 38.000 0.069 0.000 1.073 334 I HN 0.238 nan 8.210 nan 0.000 0.424 335 K N 0.130 120.631 120.400 0.168 0.000 2.425 335 K HA 0.287 4.607 4.320 0.000 0.000 0.201 335 K C 0.099 176.875 176.600 0.293 0.000 1.128 335 K CA 0.339 56.740 56.287 0.190 0.000 1.000 335 K CB 0.741 33.302 32.500 0.101 0.000 0.961 335 K HN 0.217 nan 8.250 nan 0.000 0.555 336 K N 1.326 121.829 120.400 0.172 0.000 2.318 336 K HA 0.271 4.591 4.320 0.000 0.000 0.249 336 K C -2.217 174.111 176.600 -0.453 0.000 0.942 336 K CA -1.865 54.385 56.287 -0.061 0.000 0.808 336 K CB 2.279 34.749 32.500 -0.049 0.000 1.189 336 K HN -0.293 nan 8.250 nan 0.000 0.428 337 P HA -0.032 nan 4.420 nan 0.000 0.241 337 P C -0.360 176.710 177.300 -0.383 0.000 1.191 337 P CA 0.584 63.092 63.100 -0.986 0.000 0.771 337 P CB 0.534 31.717 31.700 -0.861 0.000 0.929 338 R N 0.444 120.800 120.500 -0.240 0.000 2.686 338 R HA 0.498 4.838 4.340 0.000 0.000 0.283 338 R C -2.637 173.616 176.300 -0.079 0.000 0.978 338 R CA -2.418 53.608 56.100 -0.124 0.000 0.897 338 R CB 1.149 31.392 30.300 -0.095 0.000 1.192 338 R HN 0.015 nan 8.270 nan 0.000 0.457 339 P HA 0.141 nan 4.420 nan 0.000 0.278 339 P C -0.116 177.171 177.300 -0.022 0.000 1.266 339 P CA -0.294 62.791 63.100 -0.024 0.000 0.807 339 P CB 0.468 32.161 31.700 -0.011 0.000 1.094 340 T N -1.240 113.306 114.554 -0.013 0.000 2.788 340 T HA 0.192 4.542 4.350 0.000 0.000 0.287 340 T C 1.444 176.137 174.700 -0.012 0.000 1.007 340 T CA -0.573 61.520 62.100 -0.012 0.000 1.005 340 T CB 0.387 69.252 68.868 -0.006 0.000 1.012 340 T HN 0.180 nan 8.240 nan 0.000 0.530 341 R N 0.800 121.292 120.500 -0.014 0.000 2.115 341 R HA 0.062 4.402 4.340 0.000 0.000 0.230 341 R C 2.618 178.910 176.300 -0.014 0.000 1.111 341 R CA 1.358 57.449 56.100 -0.015 0.000 0.976 341 R CB -1.770 28.520 30.300 -0.017 0.000 0.870 341 R HN 0.847 nan 8.270 nan 0.000 0.445 342 A N 1.244 124.056 122.820 -0.013 0.000 1.930 342 A HA -0.148 4.173 4.320 0.000 0.000 0.217 342 A C 2.011 179.590 177.584 -0.009 0.000 1.175 342 A CA 1.268 53.297 52.037 -0.013 0.000 0.627 342 A CB -0.233 18.760 19.000 -0.012 0.000 0.815 342 A HN 0.335 nan 8.150 nan 0.000 0.443 343 E N -0.624 119.573 120.200 -0.005 0.000 2.072 343 E HA -0.055 4.295 4.350 0.000 0.000 0.190 343 E C 2.166 178.765 176.600 -0.001 0.000 0.982 343 E CA 0.699 57.099 56.400 -0.000 0.000 0.803 343 E CB -0.364 29.338 29.700 0.003 0.000 0.755 343 E HN 0.586 nan 8.360 nan 0.000 0.453 344 G N 0.627 109.424 108.800 -0.005 0.000 2.440 344 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 344 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 344 G C 1.652 176.549 174.900 -0.006 0.000 1.154 344 G CA 1.089 46.186 45.100 -0.006 0.000 0.767 344 G HN 0.299 nan 8.290 nan 0.000 0.552 345 S N 0.331 116.025 115.700 -0.009 0.000 2.368 345 S HA -0.166 4.304 4.470 0.000 0.000 0.225 345 S C 2.084 176.681 174.600 -0.005 0.000 1.030 345 S CA 1.973 60.167 58.200 -0.010 0.000 0.999 345 S CB -0.452 62.739 63.200 -0.016 0.000 0.844 345 S HN 0.414 nan 8.310 nan 0.000 0.459 346 D N 0.294 120.692 120.400 -0.004 0.000 2.097 346 D HA -0.089 4.551 4.640 0.000 0.000 0.195 346 D C 1.896 178.198 176.300 0.003 0.000 0.989 346 D CA 1.525 55.525 54.000 -0.000 0.000 0.827 346 D CB -0.311 40.490 40.800 0.001 0.000 0.966 346 D HN 0.309 nan 8.370 nan 0.000 0.456 347 V N 0.782 120.698 119.914 0.004 0.000 2.295 347 V HA -0.207 3.913 4.120 0.000 0.000 0.246 347 V C 2.615 178.713 176.094 0.007 0.000 1.049 347 V CA 1.804 64.107 62.300 0.006 0.000 1.024 347 V CB -1.058 30.770 31.823 0.009 0.000 0.648 347 V HN 0.344 nan 8.190 nan 0.000 0.447 348 A N 0.351 123.174 122.820 0.006 0.000 1.883 348 A HA -0.260 4.060 4.320 0.000 0.000 0.217 348 A C 2.101 179.695 177.584 0.017 0.000 1.186 348 A CA 2.176 54.218 52.037 0.009 0.000 0.624 348 A CB -0.713 18.290 19.000 0.005 0.000 0.822 348 A HN 0.597 nan 8.150 nan 0.000 0.444 349 N N 0.074 118.783 118.700 0.015 0.000 2.244 349 N HA -0.070 4.670 4.740 0.000 0.000 0.183 349 N C 1.903 177.424 175.510 0.019 0.000 1.016 349 N CA 1.262 54.325 53.050 0.022 0.000 0.866 349 N CB -0.379 38.119 38.487 0.018 0.000 0.980 349 N HN 0.486 nan 8.380 nan 0.000 0.430 350 A N 0.798 123.624 122.820 0.011 0.000 1.902 350 A HA -0.075 4.245 4.320 0.000 0.000 0.217 350 A C 2.504 180.090 177.584 0.003 0.000 1.181 350 A CA 1.164 53.202 52.037 0.002 0.000 0.623 350 A CB -0.649 18.348 19.000 -0.004 0.000 0.818 350 A HN 0.094 nan 8.150 nan 0.000 0.443 351 V N 0.106 120.026 119.914 0.010 0.000 2.307 351 V HA -0.231 3.889 4.120 0.000 0.000 0.245 351 V C 2.543 178.648 176.094 0.018 0.000 1.045 351 V CA 1.835 64.144 62.300 0.016 0.000 1.024 351 V CB -0.776 31.059 31.823 0.020 0.000 0.651 351 V HN 0.564 nan 8.190 nan 0.000 0.449 352 L N -0.156 121.083 121.223 0.027 0.000 2.083 352 L HA -0.197 4.144 4.340 0.000 0.000 0.209 352 L C 2.349 179.229 176.870 0.018 0.000 1.083 352 L CA 1.480 56.342 54.840 0.038 0.000 0.752 352 L CB -0.762 41.339 42.059 0.070 0.000 0.899 352 L HN 0.342 nan 8.230 nan 0.000 0.433 353 D N 0.015 120.420 120.400 0.009 0.000 2.178 353 D HA -0.098 4.542 4.640 0.000 0.000 0.201 353 D C 1.646 177.932 176.300 -0.025 0.000 0.980 353 D CA 1.594 55.587 54.000 -0.012 0.000 0.842 353 D CB 0.033 40.825 40.800 -0.014 0.000 0.948 353 D HN 0.456 nan 8.370 nan 0.000 0.472 354 G N -0.708 108.082 108.800 -0.016 0.000 2.155 354 G HA2 -0.029 3.931 3.960 0.000 0.000 0.130 354 G HA3 -0.029 3.931 3.960 0.000 0.000 0.130 354 G C 0.310 175.199 174.900 -0.018 0.000 1.027 354 G CA 0.069 45.159 45.100 -0.015 0.000 0.705 354 G HN 0.532 nan 8.290 nan 0.000 0.496 355 A N 0.422 123.230 122.820 -0.021 0.000 2.520 355 A HA 0.479 4.799 4.320 0.000 0.000 0.245 355 A C 1.260 178.833 177.584 -0.019 0.000 1.072 355 A CA 0.956 52.974 52.037 -0.032 0.000 0.761 355 A CB 0.250 19.230 19.000 -0.034 0.000 1.004 355 A HN 0.279 nan 8.150 nan 0.000 0.499 356 D N 0.726 121.103 120.400 -0.039 0.000 2.149 356 D HA -0.031 4.609 4.640 0.000 0.000 0.201 356 D C 0.164 176.461 176.300 -0.004 0.000 0.972 356 D CA 1.313 55.298 54.000 -0.024 0.000 0.835 356 D CB 0.126 40.873 40.800 -0.088 0.000 0.966 356 D HN 0.545 nan 8.370 nan 0.000 0.476 357 C N 0.548 119.831 119.300 -0.029 0.000 2.802 357 C HA 0.613 5.073 4.460 0.000 0.000 0.307 357 C C -0.075 174.900 174.990 -0.026 0.000 1.222 357 C CA -1.026 57.984 59.018 -0.013 0.000 1.580 357 C CB 1.878 29.606 27.740 -0.021 0.000 2.119 357 C HN 0.168 nan 8.230 nan 0.000 0.479 358 I N 0.270 120.836 120.570 -0.006 0.000 2.846 358 I HA 0.805 4.975 4.170 0.000 0.000 0.307 358 I C -0.781 175.335 176.117 -0.001 0.000 1.053 358 I CA -0.806 60.489 61.300 -0.010 0.000 1.050 358 I CB 1.735 39.738 38.000 0.005 0.000 1.239 358 I HN 0.677 nan 8.210 nan 0.000 0.439 359 M N 4.417 124.013 119.600 -0.005 0.000 2.591 359 M HA 0.649 5.129 4.480 0.000 0.000 0.306 359 M C -1.972 174.344 176.300 0.026 0.000 1.190 359 M CA -0.694 54.613 55.300 0.011 0.000 0.889 359 M CB 2.634 35.227 32.600 -0.012 0.000 1.728 359 M HN 0.630 nan 8.290 nan 0.000 0.458 360 L N 1.598 122.848 121.223 0.045 0.000 2.362 360 L HA 0.582 4.922 4.340 0.000 0.000 0.271 360 L C -0.299 176.610 176.870 0.065 0.000 1.002 360 L CA -0.307 54.564 54.840 0.051 0.000 0.818 360 L CB 2.222 44.314 42.059 0.055 0.000 1.298 360 L HN 0.791 nan 8.230 nan 0.000 0.420 361 S N 0.677 116.415 115.700 0.063 0.000 3.290 361 S HA 0.194 4.664 4.470 0.000 0.000 0.176 361 S C 1.544 176.188 174.600 0.073 0.000 0.815 361 S CA 0.354 58.599 58.200 0.074 0.000 1.075 361 S CB -0.216 63.025 63.200 0.068 0.000 0.879 361 S HN 0.872 nan 8.310 nan 0.000 0.795 362 G N 1.296 110.135 108.800 0.066 0.000 2.475 362 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 362 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 362 G C 1.000 175.935 174.900 0.058 0.000 1.125 362 G CA 1.374 46.510 45.100 0.059 0.000 0.755 362 G HN 0.557 nan 8.290 nan 0.000 0.565 363 E N -0.044 120.193 120.200 0.062 0.000 2.130 363 E HA -0.109 4.242 4.350 0.000 0.000 0.196 363 E C 2.752 179.394 176.600 0.069 0.000 0.998 363 E CA 1.863 58.304 56.400 0.069 0.000 0.806 363 E CB -0.208 29.532 29.700 0.067 0.000 0.738 363 E HN 0.639 nan 8.360 nan 0.000 0.459 364 T N -3.090 111.503 114.554 0.065 0.000 3.000 364 T HA 0.373 4.723 4.350 0.000 0.000 0.248 364 T C 1.957 176.693 174.700 0.060 0.000 1.034 364 T CA 0.229 62.366 62.100 0.062 0.000 1.060 364 T CB 0.142 69.048 68.868 0.063 0.000 0.983 364 T HN 0.133 nan 8.240 nan 0.000 0.482 365 A N 3.084 125.944 122.820 0.067 0.000 1.897 365 A HA 0.104 4.424 4.320 0.000 0.000 0.215 365 A C 2.186 179.802 177.584 0.053 0.000 1.181 365 A CA 1.555 53.636 52.037 0.073 0.000 0.620 365 A CB -0.309 18.744 19.000 0.088 0.000 0.821 365 A HN 0.736 nan 8.150 nan 0.000 0.443 366 K N -2.192 118.231 120.400 0.039 0.000 2.562 366 K HA 0.289 4.609 4.320 0.000 0.000 0.218 366 K C 0.859 177.463 176.600 0.006 0.000 1.374 366 K CA 0.337 56.636 56.287 0.020 0.000 0.996 366 K CB -0.084 32.423 32.500 0.012 0.000 1.127 366 K HN 0.232 nan 8.250 nan 0.000 0.603 367 G N 0.927 109.737 108.800 0.017 0.000 2.651 367 G HA2 0.052 4.012 3.960 0.000 0.000 0.260 367 G HA3 0.052 4.012 3.960 0.000 0.000 0.260 367 G C -0.280 174.589 174.900 -0.051 0.000 1.216 367 G CA -0.283 44.824 45.100 0.013 0.000 0.913 367 G HN 0.109 nan 8.290 nan 0.000 0.535 368 D N -1.133 119.194 120.400 -0.122 0.000 2.349 368 D HA 0.037 4.677 4.640 0.000 0.000 0.215 368 D C -0.129 175.760 176.300 -0.685 0.000 1.016 368 D CA 0.952 54.702 54.000 -0.417 0.000 0.870 368 D CB 0.256 40.713 40.800 -0.572 0.000 0.917 368 D HN 0.379 nan 8.370 nan 0.000 0.524 369 Y N -0.487 119.824 120.300 0.017 0.000 2.555 369 Y HA 0.212 4.762 4.550 0.000 0.000 0.317 369 Y C -1.696 174.217 175.900 0.021 0.000 0.928 369 Y CA -1.637 56.474 58.100 0.018 0.000 1.116 369 Y CB 1.154 39.624 38.460 0.017 0.000 1.169 369 Y HN -0.093 nan 8.280 nan 0.000 0.627 370 P HA -0.156 nan 4.420 nan 0.000 0.216 370 P C 1.403 178.753 177.300 0.083 0.000 1.153 370 P CA 1.437 64.585 63.100 0.080 0.000 0.848 370 P CB 0.638 32.367 31.700 0.047 0.000 0.787 371 L N -0.580 120.693 121.223 0.082 0.000 2.093 371 L HA -0.134 4.206 4.340 0.000 0.000 0.208 371 L C 2.592 179.508 176.870 0.077 0.000 1.085 371 L CA 1.530 56.411 54.840 0.069 0.000 0.755 371 L CB -1.098 40.997 42.059 0.061 0.000 0.904 371 L HN -0.077 nan 8.230 nan 0.000 0.435 372 E N 0.547 120.813 120.200 0.111 0.000 2.110 372 E HA -0.185 4.165 4.350 0.000 0.000 0.193 372 E C 2.285 178.926 176.600 0.069 0.000 0.988 372 E CA 1.353 57.805 56.400 0.086 0.000 0.804 372 E CB -0.317 29.436 29.700 0.088 0.000 0.745 372 E HN 0.444 nan 8.360 nan 0.000 0.458 373 A N 0.465 123.337 122.820 0.086 0.000 1.877 373 A HA -0.181 4.139 4.320 0.000 0.000 0.216 373 A C 2.487 180.108 177.584 0.062 0.000 1.186 373 A CA 1.605 53.684 52.037 0.070 0.000 0.620 373 A CB -0.869 18.178 19.000 0.078 0.000 0.822 373 A HN 0.149 nan 8.150 nan 0.000 0.443 374 V N 0.094 120.044 119.914 0.061 0.000 2.287 374 V HA -0.316 3.804 4.120 0.000 0.000 0.248 374 V C 2.639 178.775 176.094 0.071 0.000 1.053 374 V CA 2.405 64.739 62.300 0.055 0.000 1.027 374 V CB -0.905 30.940 31.823 0.036 0.000 0.646 374 V HN 0.538 nan 8.190 nan 0.000 0.447 375 R N -0.883 119.655 120.500 0.062 0.000 2.105 375 R HA -0.196 4.144 4.340 0.000 0.000 0.239 375 R C 2.230 178.597 176.300 0.112 0.000 1.135 375 R CA 1.883 58.031 56.100 0.080 0.000 0.967 375 R CB -0.423 29.909 30.300 0.054 0.000 0.861 375 R HN 0.409 nan 8.270 nan 0.000 0.442 376 M N 0.929 120.574 119.600 0.075 0.000 2.156 376 M HA -0.120 4.360 4.480 0.000 0.000 0.264 376 M C 1.886 178.223 176.300 0.061 0.000 1.067 376 M CA 1.699 57.033 55.300 0.057 0.000 1.131 376 M CB -0.075 32.544 32.600 0.032 0.000 1.368 376 M HN 0.025 nan 8.290 nan 0.000 0.416 377 Q N -1.084 118.758 119.800 0.070 0.000 2.096 377 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 377 Q C 2.234 178.286 176.000 0.086 0.000 0.982 377 Q CA 1.873 57.715 55.803 0.066 0.000 0.850 377 Q CB -0.655 28.121 28.738 0.064 0.000 0.901 377 Q HN 0.705 nan 8.270 nan 0.000 0.422 378 H N 0.819 119.904 119.070 0.025 0.000 2.319 378 H HA -0.131 4.425 4.556 0.000 0.000 0.299 378 H C 2.086 177.432 175.328 0.029 0.000 1.092 378 H CA 1.420 57.487 56.048 0.031 0.000 1.302 378 H CB -0.033 29.749 29.762 0.033 0.000 1.373 378 H HN 0.194 nan 8.280 nan 0.000 0.497 379 L N 0.282 121.513 121.223 0.013 0.000 2.017 379 L HA -0.203 4.137 4.340 0.000 0.000 0.208 379 L C 2.891 179.721 176.870 -0.068 0.000 1.073 379 L CA 1.181 55.990 54.840 -0.051 0.000 0.745 379 L CB -0.341 41.734 42.059 0.028 0.000 0.894 379 L HN 0.275 nan 8.230 nan 0.000 0.432 380 I N -0.278 120.275 120.570 -0.028 0.000 2.252 380 I HA -0.249 3.921 4.170 0.000 0.000 0.245 380 I C 2.827 178.925 176.117 -0.032 0.000 1.102 380 I CA 1.047 62.334 61.300 -0.022 0.000 1.385 380 I CB -0.527 37.471 38.000 -0.004 0.000 1.064 380 I HN 0.181 nan 8.210 nan 0.000 0.414 381 A N 1.066 123.863 122.820 -0.039 0.000 1.883 381 A HA -0.228 4.092 4.320 0.000 0.000 0.217 381 A C 2.434 179.987 177.584 -0.052 0.000 1.186 381 A CA 1.654 53.672 52.037 -0.032 0.000 0.624 381 A CB -0.619 18.371 19.000 -0.017 0.000 0.822 381 A HN 0.317 nan 8.150 nan 0.000 0.444 382 R N -0.638 119.789 120.500 -0.122 0.000 2.096 382 R HA -0.103 4.238 4.340 0.000 0.000 0.235 382 R C 2.073 178.346 176.300 -0.046 0.000 1.127 382 R CA 1.308 57.344 56.100 -0.106 0.000 0.968 382 R CB -0.299 29.892 30.300 -0.181 0.000 0.861 382 R HN 0.569 nan 8.270 nan 0.000 0.440 383 E N 0.606 120.780 120.200 -0.044 0.000 2.077 383 E HA -0.143 4.207 4.350 0.000 0.000 0.193 383 E C 1.990 178.592 176.600 0.002 0.000 0.989 383 E CA 1.310 57.697 56.400 -0.021 0.000 0.800 383 E CB -0.146 29.539 29.700 -0.025 0.000 0.746 383 E HN 0.315 nan 8.360 nan 0.000 0.452 384 A N 1.320 124.143 122.820 0.006 0.000 1.930 384 A HA -0.182 4.138 4.320 0.000 0.000 0.217 384 A C 2.009 179.623 177.584 0.050 0.000 1.175 384 A CA 1.342 53.394 52.037 0.025 0.000 0.627 384 A CB -0.386 18.625 19.000 0.020 0.000 0.815 384 A HN 0.180 nan 8.150 nan 0.000 0.443 385 E N -0.123 120.109 120.200 0.053 0.000 2.077 385 E HA -0.115 4.235 4.350 0.000 0.000 0.193 385 E C 2.236 178.942 176.600 0.176 0.000 0.989 385 E CA 1.064 57.523 56.400 0.099 0.000 0.800 385 E CB -0.274 29.477 29.700 0.086 0.000 0.746 385 E HN 0.623 nan 8.360 nan 0.000 0.452 386 A N 1.061 123.961 122.820 0.133 0.000 1.969 386 A HA -0.024 4.296 4.320 0.000 0.000 0.218 386 A C 2.254 179.951 177.584 0.189 0.000 1.169 386 A CA 1.430 53.567 52.037 0.166 0.000 0.635 386 A CB -0.366 18.680 19.000 0.076 0.000 0.810 386 A HN 0.273 nan 8.150 nan 0.000 0.445 387 A N -0.921 121.974 122.820 0.125 0.000 2.208 387 A HA 0.367 4.687 4.320 0.000 0.000 0.209 387 A C 1.089 178.820 177.584 0.245 0.000 1.161 387 A CA -0.065 52.047 52.037 0.125 0.000 0.782 387 A CB -0.531 18.499 19.000 0.049 0.000 0.816 387 A HN 0.558 nan 8.150 nan 0.000 0.477 388 M N -0.922 118.753 119.600 0.125 0.000 2.252 388 M HA 0.083 4.563 4.480 0.000 0.000 0.321 388 M C 0.027 176.327 176.300 -0.001 0.000 1.070 388 M CA 0.598 55.877 55.300 -0.034 0.000 1.143 388 M CB 0.131 32.504 32.600 -0.379 0.000 1.498 388 M HN 0.388 nan 8.290 nan 0.000 0.445 389 F N 3.199 122.962 119.950 -0.313 0.000 2.467 389 F HA 0.173 4.700 4.527 0.000 0.000 0.349 389 F C 1.179 176.844 175.800 -0.224 0.000 1.182 389 F CA -0.663 57.060 58.000 -0.462 0.000 1.279 389 F CB -0.025 38.632 39.000 -0.571 0.000 1.626 389 F HN 0.667 nan 8.300 nan 0.000 0.596 390 H N 2.322 121.464 119.070 0.120 0.000 2.352 390 H HA -0.199 4.358 4.556 0.000 0.000 0.299 390 H C 2.291 177.514 175.328 -0.175 0.000 1.097 390 H CA 1.519 57.555 56.048 -0.019 0.000 1.311 390 H CB 0.029 29.726 29.762 -0.108 0.000 1.377 390 H HN 0.571 nan 8.280 nan 0.000 0.504 391 R N 1.325 121.734 120.500 -0.151 0.000 2.083 391 R HA -0.168 4.172 4.340 0.000 0.000 0.237 391 R C 2.367 178.530 176.300 -0.229 0.000 1.137 391 R CA 1.903 57.859 56.100 -0.240 0.000 0.951 391 R CB 0.018 30.208 30.300 -0.184 0.000 0.851 391 R HN 0.064 nan 8.270 nan 0.000 0.434 392 K N 0.320 120.379 120.400 -0.568 0.000 2.057 392 K HA -0.127 4.194 4.320 0.000 0.000 0.206 392 K C 1.979 178.448 176.600 -0.218 0.000 1.050 392 K CA 1.083 57.059 56.287 -0.518 0.000 0.935 392 K CB -0.414 31.531 32.500 -0.925 0.000 0.715 392 K HN 0.148 nan 8.250 nan 0.000 0.439 393 L N 0.312 121.445 121.223 -0.149 0.000 2.012 393 L HA -0.088 4.252 4.340 0.000 0.000 0.210 393 L C 2.003 178.929 176.870 0.094 0.000 1.073 393 L CA 1.769 56.594 54.840 -0.025 0.000 0.748 393 L CB -0.858 41.204 42.059 0.005 0.000 0.891 393 L HN 0.310 nan 8.230 nan 0.000 0.431 394 F N 0.598 120.591 119.950 0.072 0.000 2.102 394 F HA -0.222 4.305 4.527 0.000 0.000 0.298 394 F C 2.342 178.214 175.800 0.120 0.000 1.105 394 F CA 2.061 60.178 58.000 0.195 0.000 1.239 394 F CB -0.267 38.945 39.000 0.354 0.000 0.991 394 F HN 0.236 nan 8.300 nan 0.000 0.474 395 E N -0.020 120.268 120.200 0.147 0.000 2.085 395 E HA -0.256 4.095 4.350 0.000 0.000 0.194 395 E C 2.096 178.651 176.600 -0.074 0.000 0.994 395 E CA 1.846 58.255 56.400 0.016 0.000 0.801 395 E CB -0.274 29.433 29.700 0.013 0.000 0.743 395 E HN 0.610 nan 8.360 nan 0.000 0.453 396 E N 0.395 120.554 120.200 -0.069 0.000 2.107 396 E HA -0.119 4.231 4.350 0.000 0.000 0.191 396 E C 2.240 178.797 176.600 -0.071 0.000 0.982 396 E CA 0.505 56.861 56.400 -0.074 0.000 0.809 396 E CB 0.006 29.656 29.700 -0.083 0.000 0.756 396 E HN 0.237 nan 8.360 nan 0.000 0.459 397 L N 0.808 121.987 121.223 -0.073 0.000 2.027 397 L HA -0.161 4.179 4.340 0.000 0.000 0.206 397 L C 2.640 179.502 176.870 -0.012 0.000 1.074 397 L CA 1.018 55.823 54.840 -0.057 0.000 0.745 397 L CB -0.481 41.545 42.059 -0.055 0.000 0.898 397 L HN 0.127 nan 8.230 nan 0.000 0.433 398 A N 0.225 122.970 122.820 -0.125 0.000 1.883 398 A HA -0.251 4.069 4.320 0.000 0.000 0.217 398 A C 2.370 179.910 177.584 -0.074 0.000 1.186 398 A CA 1.827 53.769 52.037 -0.158 0.000 0.624 398 A CB -0.536 18.237 19.000 -0.378 0.000 0.822 398 A HN 0.319 nan 8.150 nan 0.000 0.444 399 R N -0.649 119.808 120.500 -0.072 0.000 2.073 399 R HA -0.089 4.251 4.340 0.000 0.000 0.234 399 R C 2.464 178.745 176.300 -0.031 0.000 1.134 399 R CA 1.317 57.389 56.100 -0.046 0.000 0.952 399 R CB -0.490 29.783 30.300 -0.045 0.000 0.850 399 R HN 0.519 nan 8.270 nan 0.000 0.433 400 A N -0.004 122.798 122.820 -0.031 0.000 1.972 400 A HA -0.089 4.231 4.320 0.000 0.000 0.219 400 A C 1.808 179.386 177.584 -0.010 0.000 1.169 400 A CA 1.572 53.594 52.037 -0.025 0.000 0.635 400 A CB -0.052 18.927 19.000 -0.034 0.000 0.810 400 A HN 0.213 nan 8.150 nan 0.000 0.446 401 S N -0.261 115.444 115.700 0.009 0.000 2.572 401 S HA 0.059 4.529 4.470 0.000 0.000 0.228 401 S C 1.690 176.302 174.600 0.020 0.000 0.963 401 S CA 0.460 58.678 58.200 0.029 0.000 0.939 401 S CB 0.020 63.272 63.200 0.087 0.000 0.804 401 S HN 0.825 nan 8.310 nan 0.000 0.480 402 S N 2.378 118.077 115.700 -0.001 0.000 2.465 402 S HA -0.211 4.259 4.470 0.000 0.000 0.241 402 S C 1.977 176.571 174.600 -0.010 0.000 1.000 402 S CA 0.862 59.055 58.200 -0.012 0.000 0.964 402 S CB -0.375 62.813 63.200 -0.020 0.000 0.763 402 S HN 0.674 nan 8.310 nan 0.000 0.512 403 Q N 1.662 121.459 119.800 -0.006 0.000 2.224 403 Q HA 0.072 4.412 4.340 0.000 0.000 0.203 403 Q C 0.939 176.935 176.000 -0.007 0.000 0.970 403 Q CA 1.112 56.910 55.803 -0.007 0.000 0.865 403 Q CB -0.741 27.993 28.738 -0.007 0.000 0.922 403 Q HN 0.518 nan 8.270 nan 0.000 0.445 404 S N 1.198 116.897 115.700 -0.002 0.000 2.537 404 S HA 0.257 4.727 4.470 0.000 0.000 0.275 404 S C 0.424 175.017 174.600 -0.011 0.000 1.272 404 S CA -0.025 58.173 58.200 -0.003 0.000 1.050 404 S CB 1.050 64.257 63.200 0.011 0.000 0.961 404 S HN 0.441 nan 8.310 nan 0.000 0.496 405 T N 0.933 115.474 114.554 -0.021 0.000 3.215 405 T HA 0.231 4.581 4.350 0.000 0.000 0.271 405 T C -0.002 174.670 174.700 -0.046 0.000 1.012 405 T CA -0.532 61.550 62.100 -0.030 0.000 0.899 405 T CB -0.474 68.378 68.868 -0.027 0.000 1.089 405 T HN 0.640 nan 8.240 nan 0.000 0.552 406 D N 1.095 121.465 120.400 -0.050 0.000 2.493 406 D HA 0.081 4.721 4.640 0.000 0.000 0.240 406 D C 1.323 177.545 176.300 -0.130 0.000 1.142 406 D CA -0.128 53.818 54.000 -0.090 0.000 0.872 406 D CB 0.553 41.311 40.800 -0.069 0.000 1.173 406 D HN 0.157 nan 8.370 nan 0.000 0.467 407 L N 3.184 124.268 121.223 -0.231 0.000 2.056 407 L HA -0.132 4.208 4.340 0.000 0.000 0.207 407 L C 2.221 178.925 176.870 -0.278 0.000 1.078 407 L CA 0.697 55.382 54.840 -0.259 0.000 0.749 407 L CB -0.465 41.379 42.059 -0.358 0.000 0.901 407 L HN 0.619 nan 8.230 nan 0.000 0.433 408 M N 0.335 119.657 119.600 -0.463 0.000 2.175 408 M HA -0.173 4.307 4.480 0.000 0.000 0.264 408 M C 2.022 178.317 176.300 -0.007 0.000 1.063 408 M CA 1.730 56.923 55.300 -0.177 0.000 1.119 408 M CB -0.337 32.166 32.600 -0.161 0.000 1.377 408 M HN 0.106 nan 8.290 nan 0.000 0.415 409 E N -0.342 119.850 120.200 -0.015 0.000 2.118 409 E HA -0.190 4.160 4.350 0.000 0.000 0.195 409 E C 1.979 178.555 176.600 -0.041 0.000 0.992 409 E CA 1.237 57.671 56.400 0.056 0.000 0.804 409 E CB -0.319 29.433 29.700 0.086 0.000 0.741 409 E HN 0.663 nan 8.360 nan 0.000 0.458 410 A N 1.279 124.071 122.820 -0.046 0.000 1.877 410 A HA -0.207 4.113 4.320 0.000 0.000 0.216 410 A C 2.156 179.736 177.584 -0.007 0.000 1.186 410 A CA 1.377 53.388 52.037 -0.043 0.000 0.620 410 A CB -0.333 18.652 19.000 -0.024 0.000 0.822 410 A HN 0.124 nan 8.150 nan 0.000 0.443 411 M N -0.357 119.275 119.600 0.052 0.000 2.117 411 M HA -0.136 4.345 4.480 0.000 0.000 0.262 411 M C 2.517 178.851 176.300 0.057 0.000 1.065 411 M CA 1.656 57.008 55.300 0.087 0.000 1.114 411 M CB -1.602 31.110 32.600 0.187 0.000 1.361 411 M HN 0.497 nan 8.290 nan 0.000 0.408 412 A N -0.008 122.850 122.820 0.064 0.000 1.877 412 A HA -0.153 4.167 4.320 0.000 0.000 0.216 412 A C 2.260 179.858 177.584 0.024 0.000 1.186 412 A CA 1.665 53.754 52.037 0.086 0.000 0.620 412 A CB -0.574 18.544 19.000 0.197 0.000 0.822 412 A HN 0.476 nan 8.150 nan 0.000 0.443 413 M N -0.658 118.872 119.600 -0.118 0.000 2.132 413 M HA -0.074 4.406 4.480 0.000 0.000 0.263 413 M C 2.302 178.623 176.300 0.034 0.000 1.065 413 M CA 1.380 56.619 55.300 -0.101 0.000 1.122 413 M CB -0.518 31.887 32.600 -0.324 0.000 1.365 413 M HN 0.511 nan 8.290 nan 0.000 0.411 414 G N -0.657 108.138 108.800 -0.009 0.000 2.418 414 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 414 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 414 G C 1.594 176.463 174.900 -0.052 0.000 1.158 414 G CA 1.090 46.179 45.100 -0.017 0.000 0.771 414 G HN 0.420 nan 8.290 nan 0.000 0.545 415 S N -0.067 115.609 115.700 -0.040 0.000 2.368 415 S HA -0.086 4.385 4.470 0.000 0.000 0.224 415 S C 2.507 177.019 174.600 -0.146 0.000 1.029 415 S CA 1.093 59.256 58.200 -0.061 0.000 0.988 415 S CB -0.219 62.972 63.200 -0.015 0.000 0.838 415 S HN 0.176 nan 8.310 nan 0.000 0.462 416 V N 1.691 121.499 119.914 -0.177 0.000 2.358 416 V HA -0.154 3.966 4.120 0.000 0.000 0.246 416 V C 2.529 178.160 176.094 -0.772 0.000 1.047 416 V CA 1.969 64.015 62.300 -0.423 0.000 1.035 416 V CB -0.673 31.010 31.823 -0.234 0.000 0.658 416 V HN 0.394 nan 8.190 nan 0.000 0.452 417 E N 0.923 120.775 120.200 -0.580 0.000 2.049 417 E HA -0.238 4.112 4.350 0.000 0.000 0.198 417 E C 2.155 178.612 176.600 -0.240 0.000 1.007 417 E CA 1.932 58.060 56.400 -0.453 0.000 0.809 417 E CB -0.571 28.994 29.700 -0.226 0.000 0.749 417 E HN 0.505 nan 8.360 nan 0.000 0.450 418 A N 0.222 122.938 122.820 -0.174 0.000 1.908 418 A HA -0.233 4.087 4.320 0.000 0.000 0.218 418 A C 2.415 179.934 177.584 -0.109 0.000 1.181 418 A CA 2.579 54.554 52.037 -0.104 0.000 0.627 418 A CB -1.153 17.801 19.000 -0.076 0.000 0.818 418 A HN 0.459 nan 8.150 nan 0.000 0.445 419 S N -1.383 114.206 115.700 -0.185 0.000 2.382 419 S HA -0.197 4.273 4.470 0.000 0.000 0.228 419 S C 1.903 176.462 174.600 -0.069 0.000 1.027 419 S CA 1.529 59.636 58.200 -0.155 0.000 0.991 419 S CB -0.746 62.328 63.200 -0.210 0.000 0.823 419 S HN 0.515 nan 8.310 nan 0.000 0.469 420 Y N 2.175 122.400 120.300 -0.124 0.000 2.200 420 Y HA 0.145 4.695 4.550 0.000 0.000 0.290 420 Y C 2.643 178.496 175.900 -0.079 0.000 1.137 420 Y CA 0.966 58.995 58.100 -0.118 0.000 1.163 420 Y CB -0.985 37.373 38.460 -0.171 0.000 0.988 420 Y HN 0.287 nan 8.280 nan 0.000 0.518 421 K N 0.872 121.325 120.400 0.088 0.000 2.026 421 K HA -0.129 4.191 4.320 0.000 0.000 0.208 421 K C 1.928 178.545 176.600 0.027 0.000 1.048 421 K CA 1.867 58.179 56.287 0.043 0.000 0.929 421 K CB -0.815 31.694 32.500 0.014 0.000 0.713 421 K HN 0.440 nan 8.250 nan 0.000 0.439 422 C N 0.089 119.396 119.300 0.011 0.000 2.754 422 C HA 0.469 4.930 4.460 0.000 0.000 0.276 422 C C 0.607 175.603 174.990 0.010 0.000 1.264 422 C CA -0.781 58.240 59.018 0.004 0.000 1.700 422 C CB -1.517 26.215 27.740 -0.012 0.000 1.885 422 C HN 0.482 nan 8.230 nan 0.000 0.607 423 L N 0.385 121.624 121.223 0.026 0.000 3.660 423 L HA -0.232 4.108 4.340 0.000 0.000 0.440 423 L C 1.091 177.970 176.870 0.016 0.000 1.262 423 L CA 0.320 55.179 54.840 0.032 0.000 0.837 423 L CB -2.246 39.836 42.059 0.038 0.000 1.689 423 L HN 0.707 nan 8.230 nan 0.000 0.890 424 A N 0.047 122.865 122.820 -0.003 0.000 2.531 424 A HA 0.458 4.778 4.320 0.000 0.000 0.236 424 A C 1.414 179.000 177.584 0.003 0.000 1.062 424 A CA 0.718 52.742 52.037 -0.022 0.000 0.760 424 A CB 0.646 19.619 19.000 -0.046 0.000 0.995 424 A HN 0.698 nan 8.150 nan 0.000 0.501 425 A N 1.474 124.302 122.820 0.013 0.000 2.123 425 A HA 0.516 4.836 4.320 0.000 0.000 0.214 425 A C 1.050 178.731 177.584 0.162 0.000 1.152 425 A CA 1.541 53.645 52.037 0.111 0.000 0.728 425 A CB -0.396 18.734 19.000 0.216 0.000 0.814 425 A HN 2.397 nan 8.150 nan 0.000 0.464 426 A N -1.734 121.138 122.820 0.085 0.000 2.586 426 A HA 0.608 4.928 4.320 0.000 0.000 0.291 426 A C -1.859 175.748 177.584 0.038 0.000 1.062 426 A CA -0.597 51.508 52.037 0.113 0.000 0.666 426 A CB 0.306 19.514 19.000 0.346 0.000 1.281 426 A HN 0.285 nan 8.150 nan 0.000 0.421 427 L N 1.052 122.306 121.223 0.052 0.000 2.333 427 L HA 0.611 4.951 4.340 0.000 0.000 0.280 427 L C -0.552 176.363 176.870 0.075 0.000 1.004 427 L CA 0.004 54.866 54.840 0.036 0.000 0.820 427 L CB 1.554 43.627 42.059 0.023 0.000 1.247 427 L HN 0.585 nan 8.230 nan 0.000 0.416 428 I N 3.734 124.340 120.570 0.060 0.000 2.336 428 I HA 0.468 4.638 4.170 0.000 0.000 0.292 428 I C -0.698 175.453 176.117 0.057 0.000 0.991 428 I CA -0.688 60.660 61.300 0.079 0.000 1.227 428 I CB 1.581 39.621 38.000 0.066 0.000 1.366 428 I HN 0.212 nan 8.210 nan 0.000 0.466 429 V N 7.327 127.278 119.914 0.063 0.000 2.525 429 V HA 0.334 4.454 4.120 0.000 0.000 0.299 429 V C -0.426 175.691 176.094 0.037 0.000 1.034 429 V CA -0.663 61.664 62.300 0.046 0.000 0.863 429 V CB 1.832 33.681 31.823 0.043 0.000 0.999 429 V HN 0.349 nan 8.190 nan 0.000 0.423 430 L N 4.169 125.410 121.223 0.031 0.000 2.265 430 L HA 0.747 5.088 4.340 0.000 0.000 0.288 430 L C 0.315 177.208 176.870 0.039 0.000 1.058 430 L CA 0.745 55.600 54.840 0.025 0.000 0.809 430 L CB 1.269 43.330 42.059 0.003 0.000 1.179 430 L HN 0.834 nan 8.230 nan 0.000 0.429 431 T N 1.732 116.303 114.554 0.028 0.000 2.982 431 T HA 0.383 4.733 4.350 0.000 0.000 0.321 431 T C 0.345 175.056 174.700 0.018 0.000 1.229 431 T CA -0.414 61.695 62.100 0.014 0.000 1.044 431 T CB 1.142 69.982 68.868 -0.047 0.000 1.184 431 T HN 0.589 nan 8.240 nan 0.000 0.477 432 E N 1.531 121.748 120.200 0.028 0.000 2.206 432 E HA 0.064 4.415 4.350 0.000 0.000 0.195 432 E C 2.149 178.760 176.600 0.018 0.000 0.935 432 E CA 1.226 57.648 56.400 0.037 0.000 0.875 432 E CB -0.058 29.677 29.700 0.058 0.000 0.841 432 E HN 0.690 nan 8.360 nan 0.000 0.477 433 S N -0.991 114.707 115.700 -0.003 0.000 2.501 433 S HA 0.182 4.652 4.470 0.000 0.000 0.220 433 S C 1.673 176.222 174.600 -0.084 0.000 0.997 433 S CA 1.008 59.202 58.200 -0.010 0.000 0.919 433 S CB 0.486 63.689 63.200 0.004 0.000 0.778 433 S HN 0.290 nan 8.310 nan 0.000 0.523 434 G N 1.848 110.529 108.800 -0.199 0.000 2.234 434 G HA2 -0.304 3.656 3.960 0.000 0.000 0.235 434 G HA3 -0.304 3.656 3.960 0.000 0.000 0.235 434 G C 1.080 175.406 174.900 -0.956 0.000 0.997 434 G CA 0.267 45.046 45.100 -0.534 0.000 0.623 434 G HN 0.476 nan 8.290 nan 0.000 0.514 435 R N 0.860 121.061 120.500 -0.499 0.000 2.091 435 R HA -0.041 4.299 4.340 0.000 0.000 0.238 435 R C 2.772 178.950 176.300 -0.204 0.000 1.136 435 R CA 1.906 57.823 56.100 -0.305 0.000 0.959 435 R CB -0.472 29.795 30.300 -0.055 0.000 0.856 435 R HN 0.439 nan 8.270 nan 0.000 0.437 436 S N 0.637 116.268 115.700 -0.115 0.000 2.368 436 S HA -0.130 4.340 4.470 0.000 0.000 0.225 436 S C 2.073 176.651 174.600 -0.037 0.000 1.030 436 S CA 1.228 59.426 58.200 -0.004 0.000 0.999 436 S CB -0.149 63.089 63.200 0.064 0.000 0.844 436 S HN 0.489 nan 8.310 nan 0.000 0.459 437 A N 1.336 124.076 122.820 -0.135 0.000 1.930 437 A HA -0.134 4.186 4.320 0.000 0.000 0.217 437 A C 1.678 179.222 177.584 -0.067 0.000 1.175 437 A CA 1.427 53.411 52.037 -0.089 0.000 0.627 437 A CB -0.914 18.024 19.000 -0.103 0.000 0.815 437 A HN 0.691 nan 8.150 nan 0.000 0.443 438 H N -1.061 117.864 119.070 -0.241 0.000 2.387 438 H HA -0.114 4.442 4.556 0.000 0.000 0.299 438 H C 2.184 177.456 175.328 -0.094 0.000 1.090 438 H CA 1.052 56.854 56.048 -0.410 0.000 1.332 438 H CB 0.110 29.511 29.762 -0.602 0.000 1.386 438 H HN 0.390 nan 8.280 nan 0.000 0.516 439 Q N 0.554 120.414 119.800 0.100 0.000 2.167 439 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 439 Q C 2.649 178.779 176.000 0.216 0.000 0.970 439 Q CA 0.660 56.553 55.803 0.150 0.000 0.855 439 Q CB -0.215 28.608 28.738 0.141 0.000 0.911 439 Q HN 0.365 nan 8.270 nan 0.000 0.438 440 V N 1.104 121.117 119.914 0.165 0.000 2.358 440 V HA -0.216 3.904 4.120 0.000 0.000 0.246 440 V C 2.373 178.582 176.094 0.192 0.000 1.047 440 V CA 1.672 64.083 62.300 0.184 0.000 1.035 440 V CB -1.102 30.791 31.823 0.115 0.000 0.658 440 V HN 0.296 nan 8.190 nan 0.000 0.452 441 A N 1.343 124.258 122.820 0.158 0.000 1.940 441 A HA -0.262 4.059 4.320 0.000 0.000 0.219 441 A C 2.365 180.038 177.584 0.149 0.000 1.176 441 A CA 2.096 54.239 52.037 0.176 0.000 0.631 441 A CB -0.598 18.540 19.000 0.229 0.000 0.814 441 A HN 0.695 nan 8.150 nan 0.000 0.446 442 R N -2.254 118.297 120.500 0.085 0.000 2.189 442 R HA -0.107 4.233 4.340 0.000 0.000 0.223 442 R C 0.952 177.095 176.300 -0.261 0.000 1.092 442 R CA 1.620 57.660 56.100 -0.099 0.000 0.989 442 R CB -0.497 29.677 30.300 -0.211 0.000 0.876 442 R HN 0.481 nan 8.270 nan 0.000 0.457 443 Y N 0.970 121.358 120.300 0.146 0.000 2.461 443 Y HA 0.296 4.846 4.550 0.000 0.000 0.277 443 Y C 0.020 176.107 175.900 0.312 0.000 1.182 443 Y CA -0.348 57.874 58.100 0.204 0.000 1.276 443 Y CB 0.456 39.063 38.460 0.244 0.000 1.087 443 Y HN -0.052 nan 8.280 nan 0.000 0.519 444 R N -0.509 120.175 120.500 0.306 0.000 3.209 444 R HA -0.139 4.201 4.340 0.000 0.000 0.252 444 R C -2.956 173.595 176.300 0.419 0.000 0.958 444 R CA 0.191 56.486 56.100 0.326 0.000 0.651 444 R CB -2.242 28.240 30.300 0.303 0.000 1.142 444 R HN 0.281 nan 8.270 nan 0.000 0.441 445 P HA -0.012 nan 4.420 nan 0.000 0.272 445 P C 0.712 178.127 177.300 0.192 0.000 1.230 445 P CA -0.147 63.014 63.100 0.102 0.000 0.788 445 P CB 0.393 32.074 31.700 -0.032 0.000 0.949 446 R N 0.939 121.467 120.500 0.047 0.000 2.127 446 R HA 0.242 4.583 4.340 0.000 0.000 0.217 446 R C 0.957 177.243 176.300 -0.024 0.000 1.074 446 R CA 0.199 56.227 56.100 -0.119 0.000 0.991 446 R CB -0.689 29.298 30.300 -0.522 0.000 0.895 446 R HN 0.406 nan 8.270 nan 0.000 0.450 447 A N 3.257 126.062 122.820 -0.024 0.000 2.407 447 A HA 0.358 4.678 4.320 0.000 0.000 0.248 447 A C -2.143 175.417 177.584 -0.040 0.000 1.082 447 A CA -1.750 50.266 52.037 -0.034 0.000 0.785 447 A CB -0.018 18.973 19.000 -0.016 0.000 1.020 447 A HN 0.210 nan 8.150 nan 0.000 0.489 448 P HA 0.211 nan 4.420 nan 0.000 0.272 448 P C -0.841 176.460 177.300 0.002 0.000 1.223 448 P CA 0.272 63.292 63.100 -0.132 0.000 0.784 448 P CB 0.477 31.889 31.700 -0.480 0.000 0.923 449 I N 3.118 123.734 120.570 0.077 0.000 2.337 449 I HA 0.288 4.458 4.170 0.000 0.000 0.285 449 I C 0.561 176.795 176.117 0.194 0.000 1.041 449 I CA -0.602 60.771 61.300 0.122 0.000 1.199 449 I CB 0.359 38.430 38.000 0.118 0.000 1.370 449 I HN 0.102 nan 8.210 nan 0.000 0.470 450 I N 6.161 126.861 120.570 0.216 0.000 2.322 450 I HA 0.319 4.489 4.170 0.000 0.000 0.292 450 I C 0.612 176.844 176.117 0.192 0.000 1.060 450 I CA -0.044 61.430 61.300 0.289 0.000 1.309 450 I CB 0.789 38.984 38.000 0.325 0.000 1.415 450 I HN 0.593 nan 8.210 nan 0.000 0.492 451 A N 7.274 130.192 122.820 0.163 0.000 2.256 451 A HA 0.612 4.933 4.320 0.000 0.000 0.317 451 A C -0.360 177.264 177.584 0.067 0.000 1.318 451 A CA -0.461 51.627 52.037 0.084 0.000 0.894 451 A CB 0.585 19.611 19.000 0.045 0.000 1.165 451 A HN 0.464 nan 8.150 nan 0.000 0.525 452 V N 2.647 122.596 119.914 0.058 0.000 2.407 452 V HA 0.637 4.757 4.120 0.000 0.000 0.278 452 V C 0.550 176.660 176.094 0.028 0.000 1.037 452 V CA -0.008 62.319 62.300 0.045 0.000 0.900 452 V CB 1.234 33.082 31.823 0.042 0.000 0.983 452 V HN 0.927 nan 8.190 nan 0.000 0.459 453 T N 4.464 119.033 114.554 0.024 0.000 2.916 453 T HA 0.416 4.766 4.350 0.000 0.000 0.305 453 T C 0.561 175.289 174.700 0.047 0.000 1.119 453 T CA -0.652 61.467 62.100 0.032 0.000 1.008 453 T CB 1.605 70.488 68.868 0.025 0.000 1.129 453 T HN 0.651 nan 8.240 nan 0.000 0.480 454 R N 1.857 122.400 120.500 0.073 0.000 2.317 454 R HA 0.187 4.528 4.340 0.000 0.000 0.208 454 R C 0.441 176.859 176.300 0.197 0.000 0.914 454 R CA -0.167 56.002 56.100 0.116 0.000 1.060 454 R CB 0.177 30.535 30.300 0.096 0.000 1.015 454 R HN 0.366 nan 8.270 nan 0.000 0.498 455 N N 1.082 119.875 118.700 0.154 0.000 2.437 455 N HA 0.017 4.757 4.740 0.000 0.000 0.243 455 N C 0.478 176.122 175.510 0.224 0.000 1.041 455 N CA 0.123 53.274 53.050 0.168 0.000 0.940 455 N CB 0.555 39.098 38.487 0.094 0.000 1.133 455 N HN 0.251 nan 8.380 nan 0.000 0.506 456 H N 1.714 120.808 119.070 0.039 0.000 2.387 456 H HA -0.139 4.417 4.556 0.000 0.000 0.299 456 H C 1.309 176.669 175.328 0.053 0.000 1.090 456 H CA 1.007 57.088 56.048 0.055 0.000 1.332 456 H CB 0.588 30.384 29.762 0.058 0.000 1.386 456 H HN 0.656 nan 8.280 nan 0.000 0.516 457 Q N 0.725 120.630 119.800 0.175 0.000 2.079 457 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 457 Q C 2.005 178.063 176.000 0.097 0.000 0.974 457 Q CA 1.698 57.568 55.803 0.112 0.000 0.840 457 Q CB 0.168 28.954 28.738 0.080 0.000 0.898 457 Q HN 0.300 nan 8.270 nan 0.000 0.430 458 T N 0.721 115.331 114.554 0.093 0.000 2.665 458 T HA -0.216 4.134 4.350 0.000 0.000 0.268 458 T C 1.748 176.480 174.700 0.053 0.000 1.035 458 T CA 1.410 63.559 62.100 0.081 0.000 1.151 458 T CB -0.441 68.461 68.868 0.056 0.000 0.862 458 T HN 0.494 nan 8.240 nan 0.000 0.438 459 A N 1.725 124.562 122.820 0.028 0.000 1.877 459 A HA -0.144 4.177 4.320 0.000 0.000 0.216 459 A C 2.391 179.908 177.584 -0.110 0.000 1.186 459 A CA 1.546 53.554 52.037 -0.049 0.000 0.620 459 A CB -0.502 18.473 19.000 -0.041 0.000 0.822 459 A HN 0.440 nan 8.150 nan 0.000 0.443 460 R N -0.685 119.813 120.500 -0.004 0.000 2.075 460 R HA -0.121 4.219 4.340 0.000 0.000 0.232 460 R C 2.343 178.688 176.300 0.075 0.000 1.126 460 R CA 1.602 57.730 56.100 0.047 0.000 0.963 460 R CB -0.322 30.040 30.300 0.103 0.000 0.858 460 R HN 0.677 nan 8.270 nan 0.000 0.435 461 Q N -0.020 119.834 119.800 0.089 0.000 2.369 461 Q HA 0.020 4.360 4.340 0.000 0.000 0.206 461 Q C 1.961 178.079 176.000 0.196 0.000 0.963 461 Q CA 0.886 56.775 55.803 0.145 0.000 0.894 461 Q CB 0.108 28.939 28.738 0.155 0.000 0.965 461 Q HN 0.333 nan 8.270 nan 0.000 0.475 462 A N 0.286 123.179 122.820 0.120 0.000 2.070 462 A HA -0.202 4.119 4.320 0.000 0.000 0.220 462 A C 1.213 178.915 177.584 0.196 0.000 1.159 462 A CA 1.186 53.331 52.037 0.179 0.000 0.656 462 A CB -0.648 18.366 19.000 0.024 0.000 0.800 462 A HN 0.435 nan 8.150 nan 0.000 0.453 463 H N -0.710 118.461 119.070 0.167 0.000 2.518 463 H HA 0.033 4.589 4.556 0.000 0.000 0.289 463 H C 1.543 176.936 175.328 0.108 0.000 1.051 463 H CA 0.852 56.971 56.048 0.118 0.000 1.280 463 H CB -0.143 29.659 29.762 0.066 0.000 1.380 463 H HN 0.413 nan 8.280 nan 0.000 0.566 464 L N -0.004 121.341 121.223 0.202 0.000 2.456 464 L HA -0.109 4.231 4.340 0.000 0.000 0.224 464 L C -0.225 176.503 176.870 -0.237 0.000 1.148 464 L CA 0.545 55.359 54.840 -0.044 0.000 0.825 464 L CB 0.011 41.956 42.059 -0.190 0.000 0.937 464 L HN 0.283 nan 8.230 nan 0.000 0.450 465 Y N -0.826 119.502 120.300 0.047 0.000 2.335 465 Y HA 0.400 4.950 4.550 0.000 0.000 0.338 465 Y C 0.544 176.493 175.900 0.082 0.000 0.977 465 Y CA -1.340 56.784 58.100 0.041 0.000 1.114 465 Y CB 0.920 39.410 38.460 0.049 0.000 1.182 465 Y HN -0.135 nan 8.280 nan 0.000 0.463 466 R N 1.693 122.300 120.500 0.178 0.000 2.494 466 R HA 0.236 4.576 4.340 0.000 0.000 0.291 466 R C 1.163 177.575 176.300 0.187 0.000 0.953 466 R CA 1.424 57.617 56.100 0.155 0.000 1.098 466 R CB -0.515 29.856 30.300 0.118 0.000 0.911 466 R HN 0.988 nan 8.270 nan 0.000 0.407 467 G N 3.782 112.686 108.800 0.174 0.000 2.225 467 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 467 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 467 G C 0.246 175.260 174.900 0.190 0.000 0.988 467 G CA 0.209 45.404 45.100 0.159 0.000 0.625 467 G HN 0.575 nan 8.290 nan 0.000 0.527 468 I N 0.908 121.611 120.570 0.222 0.000 2.396 468 I HA 0.406 4.576 4.170 0.000 0.000 0.289 468 I C -0.056 176.211 176.117 0.250 0.000 1.056 468 I CA -0.488 60.940 61.300 0.212 0.000 1.365 468 I CB 0.708 38.817 38.000 0.182 0.000 1.407 468 I HN 0.099 nan 8.210 nan 0.000 0.509 469 F N 10.076 130.090 119.950 0.107 0.000 2.291 469 F HA 0.429 4.957 4.527 0.000 0.000 0.368 469 F C -2.090 173.761 175.800 0.084 0.000 1.085 469 F CA -2.457 55.623 58.000 0.135 0.000 1.165 469 F CB 0.719 39.841 39.000 0.205 0.000 1.429 469 F HN 0.263 nan 8.300 nan 0.000 0.503 470 P HA 0.146 nan 4.420 nan 0.000 0.275 470 P C -1.137 176.068 177.300 -0.158 0.000 1.227 470 P CA -0.045 62.959 63.100 -0.161 0.000 0.781 470 P CB 2.105 33.632 31.700 -0.288 0.000 0.906 471 V N 4.084 123.984 119.914 -0.025 0.000 2.525 471 V HA 0.147 4.267 4.120 0.000 0.000 0.299 471 V C 0.278 176.380 176.094 0.014 0.000 1.034 471 V CA -0.862 61.450 62.300 0.019 0.000 0.863 471 V CB 2.194 34.079 31.823 0.104 0.000 0.999 471 V HN 0.264 nan 8.190 nan 0.000 0.423 472 V N 3.903 123.825 119.914 0.013 0.000 2.488 472 V HA 0.174 4.294 4.120 0.000 0.000 0.277 472 V C 0.426 176.503 176.094 -0.028 0.000 1.046 472 V CA -0.218 62.051 62.300 -0.051 0.000 0.986 472 V CB 1.277 32.993 31.823 -0.178 0.000 0.989 472 V HN 1.024 nan 8.190 nan 0.000 0.475 473 C N 6.511 125.803 119.300 -0.014 0.000 2.273 473 C HA 0.421 4.881 4.460 0.000 0.000 0.328 473 C C 1.251 176.253 174.990 0.020 0.000 1.275 473 C CA -0.627 58.395 59.018 0.006 0.000 1.704 473 C CB -0.226 27.524 27.740 0.016 0.000 2.326 473 C HN 1.021 nan 8.230 nan 0.000 0.517 474 K N 2.533 122.941 120.400 0.012 0.000 2.358 474 K HA 0.124 4.444 4.320 0.000 0.000 0.197 474 K C 0.056 176.674 176.600 0.031 0.000 1.025 474 K CA -0.176 56.135 56.287 0.040 0.000 1.104 474 K CB 0.188 32.699 32.500 0.017 0.000 0.855 474 K HN 0.717 nan 8.250 nan 0.000 0.531 475 D N 2.996 123.407 120.400 0.018 0.000 2.399 475 D HA 0.049 4.689 4.640 0.000 0.000 0.241 475 D C -2.174 174.136 176.300 0.017 0.000 1.133 475 D CA -1.195 52.812 54.000 0.011 0.000 0.890 475 D CB 0.637 41.437 40.800 0.001 0.000 1.201 475 D HN 0.018 nan 8.370 nan 0.000 0.432 476 P HA -0.014 nan 4.420 nan 0.000 0.269 476 P C -0.227 177.083 177.300 0.018 0.000 1.215 476 P CA -0.349 62.761 63.100 0.017 0.000 0.780 476 P CB 0.514 32.221 31.700 0.011 0.000 0.898 477 V N 3.689 123.620 119.914 0.028 0.000 2.485 477 V HA -0.029 4.091 4.120 0.000 0.000 0.287 477 V C 1.040 177.153 176.094 0.032 0.000 1.022 477 V CA 0.144 62.467 62.300 0.039 0.000 1.067 477 V CB -0.246 31.615 31.823 0.064 0.000 0.967 477 V HN 0.477 nan 8.190 nan 0.000 0.479 478 Q N 3.721 123.533 119.800 0.020 0.000 2.340 478 Q HA 0.145 4.485 4.340 0.000 0.000 0.249 478 Q C 0.903 176.927 176.000 0.040 0.000 0.957 478 Q CA -0.342 55.469 55.803 0.013 0.000 0.882 478 Q CB 0.986 29.714 28.738 -0.017 0.000 1.235 478 Q HN 0.701 nan 8.270 nan 0.000 0.439 479 E N 1.258 121.476 120.200 0.031 0.000 2.077 479 E HA -0.063 4.288 4.350 0.000 0.000 0.193 479 E C 0.152 176.786 176.600 0.057 0.000 0.989 479 E CA 1.209 57.633 56.400 0.039 0.000 0.800 479 E CB -0.074 29.639 29.700 0.021 0.000 0.746 479 E HN 0.626 nan 8.360 nan 0.000 0.452 480 A N 1.096 123.942 122.820 0.043 0.000 2.309 480 A HA 0.094 4.414 4.320 0.000 0.000 0.290 480 A C 0.547 178.186 177.584 0.090 0.000 1.206 480 A CA -0.508 51.562 52.037 0.055 0.000 0.850 480 A CB -0.303 18.705 19.000 0.013 0.000 1.118 480 A HN 0.494 nan 8.150 nan 0.000 0.523 481 W N 3.129 124.385 121.300 -0.073 0.000 2.304 481 W HA -0.329 4.331 4.660 0.001 0.000 0.315 481 W C 1.710 178.171 176.519 -0.097 0.000 1.233 481 W CA 2.242 59.536 57.345 -0.085 0.000 1.261 481 W CB -0.113 29.280 29.460 -0.111 0.000 1.150 481 W HN 0.779 nan 8.180 nan 0.000 0.494 482 A N 0.640 123.386 122.820 -0.123 0.000 1.908 482 A HA -0.262 4.058 4.320 0.000 0.000 0.218 482 A C 1.776 179.214 177.584 -0.244 0.000 1.181 482 A CA 2.063 53.950 52.037 -0.251 0.000 0.627 482 A CB -0.979 17.934 19.000 -0.144 0.000 0.818 482 A HN 0.524 nan 8.150 nan 0.000 0.445 483 E N -0.825 119.282 120.200 -0.156 0.000 2.106 483 E HA -0.179 4.171 4.350 0.000 0.000 0.192 483 E C 1.670 178.170 176.600 -0.166 0.000 0.984 483 E CA 1.100 57.422 56.400 -0.129 0.000 0.806 483 E CB -0.158 29.499 29.700 -0.071 0.000 0.750 483 E HN 0.710 nan 8.360 nan 0.000 0.458 484 D N -0.001 120.276 120.400 -0.206 0.000 2.144 484 D HA -0.122 4.518 4.640 0.000 0.000 0.200 484 D C 1.871 177.957 176.300 -0.356 0.000 0.978 484 D CA 0.654 54.517 54.000 -0.228 0.000 0.833 484 D CB 0.231 40.927 40.800 -0.173 0.000 0.961 484 D HN -0.078 nan 8.370 nan 0.000 0.470 485 V N 0.730 120.292 119.914 -0.585 0.000 2.261 485 V HA -0.224 3.896 4.120 0.000 0.000 0.246 485 V C 1.862 177.779 176.094 -0.296 0.000 1.047 485 V CA 1.995 63.959 62.300 -0.560 0.000 1.015 485 V CB -0.536 30.847 31.823 -0.732 0.000 0.642 485 V HN 0.228 nan 8.190 nan 0.000 0.446 486 D N -0.167 120.086 120.400 -0.244 0.000 2.123 486 D HA -0.189 4.452 4.640 0.000 0.000 0.196 486 D C 2.038 178.273 176.300 -0.109 0.000 0.992 486 D CA 1.345 55.256 54.000 -0.148 0.000 0.833 486 D CB -0.360 40.366 40.800 -0.122 0.000 0.954 486 D HN 0.403 nan 8.370 nan 0.000 0.455 487 L N 0.470 121.625 121.223 -0.114 0.000 2.012 487 L HA -0.211 4.129 4.340 0.000 0.000 0.210 487 L C 2.367 179.202 176.870 -0.060 0.000 1.073 487 L CA 1.518 56.314 54.840 -0.074 0.000 0.748 487 L CB 0.031 42.047 42.059 -0.071 0.000 0.891 487 L HN -0.077 nan 8.230 nan 0.000 0.431 488 R N -1.136 119.313 120.500 -0.084 0.000 2.090 488 R HA -0.085 4.255 4.340 0.000 0.000 0.228 488 R C 2.119 178.402 176.300 -0.028 0.000 1.110 488 R CA 1.300 57.368 56.100 -0.053 0.000 0.973 488 R CB -0.359 29.896 30.300 -0.074 0.000 0.869 488 R HN 0.286 nan 8.270 nan 0.000 0.440 489 V N 1.968 121.852 119.914 -0.050 0.000 2.343 489 V HA -0.258 3.862 4.120 0.000 0.000 0.247 489 V C 1.685 177.783 176.094 0.007 0.000 1.051 489 V CA 1.737 64.024 62.300 -0.021 0.000 1.036 489 V CB -0.527 31.268 31.823 -0.047 0.000 0.654 489 V HN 0.337 nan 8.190 nan 0.000 0.451 490 N N 0.119 118.814 118.700 -0.007 0.000 2.166 490 N HA -0.138 4.602 4.740 0.000 0.000 0.186 490 N C 1.670 177.201 175.510 0.036 0.000 1.019 490 N CA 1.261 54.319 53.050 0.012 0.000 0.856 490 N CB -0.517 37.967 38.487 -0.005 0.000 0.993 490 N HN 0.411 nan 8.380 nan 0.000 0.426 491 L N 1.112 122.352 121.223 0.029 0.000 2.017 491 L HA -0.044 4.296 4.340 0.000 0.000 0.208 491 L C 2.056 178.972 176.870 0.077 0.000 1.073 491 L CA 1.699 56.565 54.840 0.043 0.000 0.745 491 L CB -0.993 41.085 42.059 0.032 0.000 0.894 491 L HN 0.130 nan 8.230 nan 0.000 0.432 492 A N -0.795 122.083 122.820 0.097 0.000 1.933 492 A HA -0.193 4.127 4.320 0.000 0.000 0.218 492 A C 2.206 179.932 177.584 0.235 0.000 1.175 492 A CA 1.999 54.132 52.037 0.161 0.000 0.628 492 A CB -0.523 18.572 19.000 0.160 0.000 0.814 492 A HN 0.508 nan 8.150 nan 0.000 0.444 493 M N -0.066 119.661 119.600 0.212 0.000 2.117 493 M HA -0.161 4.319 4.480 0.000 0.000 0.262 493 M C 1.722 178.166 176.300 0.240 0.000 1.065 493 M CA 1.634 57.122 55.300 0.313 0.000 1.114 493 M CB -1.779 30.916 32.600 0.160 0.000 1.361 493 M HN 0.568 nan 8.290 nan 0.000 0.408 494 N N -0.217 118.549 118.700 0.111 0.000 2.142 494 N HA -0.106 4.635 4.740 0.000 0.000 0.186 494 N C 1.793 177.284 175.510 -0.031 0.000 1.023 494 N CA 0.849 53.923 53.050 0.040 0.000 0.852 494 N CB 0.014 38.518 38.487 0.028 0.000 0.998 494 N HN 0.047 nan 8.380 nan 0.000 0.424 495 V N 0.827 120.731 119.914 -0.016 0.000 2.261 495 V HA -0.188 3.932 4.120 0.000 0.000 0.246 495 V C 2.431 178.312 176.094 -0.356 0.000 1.047 495 V CA 2.175 64.423 62.300 -0.086 0.000 1.015 495 V CB -1.174 30.687 31.823 0.063 0.000 0.642 495 V HN 0.446 nan 8.190 nan 0.000 0.446 496 G N -0.576 107.986 108.800 -0.397 0.000 2.418 496 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 496 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 496 G C 1.677 175.884 174.900 -1.156 0.000 1.158 496 G CA 0.877 45.324 45.100 -1.088 0.000 0.771 496 G HN 0.473 nan 8.290 nan 0.000 0.545 497 K N 0.459 120.489 120.400 -0.616 0.000 2.025 497 K HA 0.074 4.394 4.320 0.000 0.000 0.207 497 K C 2.960 179.381 176.600 -0.299 0.000 1.049 497 K CA 0.974 57.071 56.287 -0.317 0.000 0.933 497 K CB -0.225 32.248 32.500 -0.045 0.000 0.714 497 K HN 0.256 nan 8.250 nan 0.000 0.438 498 A N 1.415 124.070 122.820 -0.275 0.000 1.972 498 A HA -0.118 4.202 4.320 0.000 0.000 0.219 498 A C 1.855 179.255 177.584 -0.308 0.000 1.169 498 A CA 1.176 53.080 52.037 -0.221 0.000 0.635 498 A CB -0.172 18.739 19.000 -0.149 0.000 0.810 498 A HN 0.114 nan 8.150 nan 0.000 0.446 499 R N -1.142 119.026 120.500 -0.554 0.000 2.310 499 R HA 0.109 4.449 4.340 0.000 0.000 0.202 499 R C 1.187 177.126 176.300 -0.602 0.000 0.933 499 R CA 0.699 56.362 56.100 -0.729 0.000 1.054 499 R CB -0.561 28.879 30.300 -1.435 0.000 0.985 499 R HN 0.792 nan 8.270 nan 0.000 0.489 500 G N 1.149 109.687 108.800 -0.436 0.000 2.176 500 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 500 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 500 G C 0.435 175.317 174.900 -0.030 0.000 1.024 500 G CA 0.071 45.060 45.100 -0.185 0.000 0.755 500 G HN 0.246 nan 8.290 nan 0.000 0.507 501 F N -0.435 119.290 119.950 -0.375 0.000 2.416 501 F HA 0.391 4.918 4.527 0.000 0.000 0.296 501 F C 1.380 177.087 175.800 -0.156 0.000 1.099 501 F CA 0.428 58.225 58.000 -0.338 0.000 1.427 501 F CB -0.551 38.136 39.000 -0.521 0.000 1.079 501 F HN 0.425 nan 8.300 nan 0.000 0.536 502 F N -1.229 118.803 119.950 0.136 0.000 2.817 502 F HA 0.568 5.096 4.527 0.000 0.000 0.317 502 F C -0.925 174.895 175.800 0.034 0.000 1.168 502 F CA -2.361 55.683 58.000 0.074 0.000 0.911 502 F CB 1.057 40.100 39.000 0.071 0.000 1.337 502 F HN -0.210 nan 8.300 nan 0.000 0.464 503 K N 0.211 120.828 120.400 0.361 0.000 2.495 503 K HA 0.470 4.790 4.320 0.000 0.000 0.268 503 K C -1.387 175.315 176.600 0.170 0.000 1.008 503 K CA -1.261 55.154 56.287 0.213 0.000 0.882 503 K CB 2.395 34.963 32.500 0.114 0.000 1.443 503 K HN 0.820 nan 8.250 nan 0.000 0.447 504 K N 0.087 120.553 120.400 0.110 0.000 2.530 504 K HA -0.027 4.294 4.320 0.000 0.000 0.280 504 K C 0.641 177.264 176.600 0.038 0.000 1.004 504 K CA 1.994 58.317 56.287 0.061 0.000 1.071 504 K CB -0.435 32.091 32.500 0.043 0.000 0.876 504 K HN 0.881 nan 8.250 nan 0.000 0.487 505 G N 3.033 111.839 108.800 0.010 0.000 2.234 505 G HA2 -0.213 3.747 3.960 0.000 0.000 0.235 505 G HA3 -0.213 3.747 3.960 0.000 0.000 0.235 505 G C -0.171 174.722 174.900 -0.011 0.000 0.997 505 G CA 0.179 45.278 45.100 -0.002 0.000 0.623 505 G HN 0.724 nan 8.290 nan 0.000 0.514 506 D N -0.113 120.283 120.400 -0.006 0.000 2.369 506 D HA 0.507 5.147 4.640 0.000 0.000 0.241 506 D C 0.548 176.792 176.300 -0.093 0.000 1.271 506 D CA 0.122 54.108 54.000 -0.024 0.000 0.942 506 D CB 1.420 42.233 40.800 0.021 0.000 1.129 506 D HN 0.206 nan 8.370 nan 0.000 0.476 507 V N 0.450 120.305 119.914 -0.097 0.000 2.628 507 V HA 0.497 4.617 4.120 0.000 0.000 0.306 507 V C -0.054 175.938 176.094 -0.169 0.000 1.045 507 V CA -0.660 61.567 62.300 -0.122 0.000 0.905 507 V CB 1.949 33.730 31.823 -0.070 0.000 0.997 507 V HN 0.425 nan 8.190 nan 0.000 0.436 508 V N 2.717 122.513 119.914 -0.196 0.000 3.001 508 V HA 0.689 4.809 4.120 0.000 0.000 0.314 508 V C -0.831 175.198 176.094 -0.108 0.000 1.099 508 V CA -0.929 61.258 62.300 -0.187 0.000 0.989 508 V CB 2.275 33.911 31.823 -0.313 0.000 1.040 508 V HN 0.549 nan 8.190 nan 0.000 0.434 509 I N 2.695 123.221 120.570 -0.073 0.000 2.353 509 I HA 0.562 4.732 4.170 0.000 0.000 0.293 509 I C -0.173 175.927 176.117 -0.028 0.000 0.992 509 I CA -0.544 60.728 61.300 -0.047 0.000 1.268 509 I CB 1.369 39.343 38.000 -0.044 0.000 1.387 509 I HN 0.501 nan 8.210 nan 0.000 0.478 510 V N 7.540 127.444 119.914 -0.017 0.000 2.444 510 V HA 0.443 4.563 4.120 0.000 0.000 0.294 510 V C -0.101 176.002 176.094 0.016 0.000 1.022 510 V CA -0.579 61.719 62.300 -0.003 0.000 0.850 510 V CB 2.285 34.099 31.823 -0.015 0.000 0.992 510 V HN 0.449 nan 8.190 nan 0.000 0.426 511 L N 5.610 126.849 121.223 0.027 0.000 2.298 511 L HA 0.782 5.122 4.340 0.000 0.000 0.284 511 L C 0.244 177.143 176.870 0.047 0.000 1.013 511 L CA 0.022 54.888 54.840 0.044 0.000 0.824 511 L CB 1.984 44.075 42.059 0.053 0.000 1.221 511 L HN 0.901 nan 8.230 nan 0.000 0.418 512 T N -0.459 114.133 114.554 0.064 0.000 2.812 512 T HA 0.668 5.019 4.350 0.000 0.000 0.294 512 T C -0.113 174.666 174.700 0.133 0.000 1.159 512 T CA -0.750 61.398 62.100 0.080 0.000 1.008 512 T CB 1.761 70.654 68.868 0.041 0.000 1.289 512 T HN 0.504 nan 8.240 nan 0.000 0.514 513 G N -0.392 108.549 108.800 0.235 0.000 2.356 513 G HA2 0.378 4.338 3.960 0.000 0.000 0.298 513 G HA3 0.378 4.338 3.960 0.000 0.000 0.298 513 G C 0.408 175.574 174.900 0.444 0.000 1.145 513 G CA -0.877 44.383 45.100 0.265 0.000 0.850 513 G HN 0.821 nan 8.290 nan 0.000 0.487 514 W N 2.969 124.319 121.300 0.083 0.000 2.363 514 W HA 0.022 4.682 4.660 0.000 0.000 0.296 514 W C 0.570 177.185 176.519 0.160 0.000 1.212 514 W CA 0.594 58.008 57.345 0.114 0.000 1.260 514 W CB 0.331 29.785 29.460 -0.010 0.000 1.131 514 W HN 0.383 nan 8.180 nan 0.000 0.530 515 R N -1.446 119.037 120.500 -0.027 0.000 2.837 515 R HA 0.181 4.521 4.340 0.000 0.000 0.271 515 R C -1.661 173.929 176.300 -1.183 0.000 0.993 515 R CA -1.662 54.084 56.100 -0.591 0.000 0.931 515 R CB 1.251 31.380 30.300 -0.285 0.000 1.206 515 R HN -0.346 nan 8.270 nan 0.000 0.474 516 P HA -0.118 nan 4.420 nan 0.000 0.219 516 P C 0.943 177.820 177.300 -0.706 0.000 1.146 516 P CA 1.216 63.305 63.100 -1.685 0.000 0.808 516 P CB 0.190 31.296 31.700 -0.991 0.000 0.779 517 G N -1.286 107.235 108.800 -0.465 0.000 2.813 517 G HA2 -0.040 3.920 3.960 0.000 0.000 0.209 517 G HA3 -0.040 3.920 3.960 0.000 0.000 0.209 517 G C 0.375 175.182 174.900 -0.155 0.000 1.150 517 G CA -0.026 44.933 45.100 -0.235 0.000 0.785 517 G HN 0.190 nan 8.290 nan 0.000 0.535 518 S N 0.240 115.830 115.700 -0.183 0.000 2.546 518 S HA 0.323 4.793 4.470 0.000 0.000 0.290 518 S C 1.523 176.087 174.600 -0.061 0.000 1.290 518 S CA 0.166 58.291 58.200 -0.126 0.000 1.069 518 S CB 1.499 64.614 63.200 -0.143 0.000 0.846 518 S HN 0.306 nan 8.310 nan 0.000 0.495 519 G N 1.653 110.473 108.800 0.033 0.000 3.042 519 G HA2 0.393 4.353 3.960 0.000 0.000 0.212 519 G HA3 0.393 4.353 3.960 0.000 0.000 0.212 519 G C -0.020 175.060 174.900 0.300 0.000 1.166 519 G CA -0.107 45.088 45.100 0.159 0.000 0.767 519 G HN 0.637 nan 8.290 nan 0.000 0.546 520 F N -2.157 117.815 119.950 0.038 0.000 2.779 520 F HA 0.531 5.058 4.527 0.000 0.000 0.316 520 F C -0.219 175.623 175.800 0.069 0.000 1.164 520 F CA -1.435 56.590 58.000 0.041 0.000 0.924 520 F CB 0.555 39.573 39.000 0.029 0.000 1.348 520 F HN -0.078 nan 8.300 nan 0.000 0.467 521 T N 0.414 115.029 114.554 0.101 0.000 2.978 521 T HA 0.188 4.538 4.350 0.000 0.000 0.278 521 T C 0.204 174.854 174.700 -0.084 0.000 0.945 521 T CA -0.260 61.844 62.100 0.006 0.000 1.070 521 T CB -0.722 68.198 68.868 0.087 0.000 0.948 521 T HN 0.738 nan 8.240 nan 0.000 0.617 522 N N 1.537 120.010 118.700 -0.380 0.000 2.322 522 N HA 0.063 4.804 4.740 0.000 0.000 0.194 522 N C -0.464 174.993 175.510 -0.088 0.000 1.126 522 N CA -0.521 52.313 53.050 -0.360 0.000 0.845 522 N CB 0.312 38.365 38.487 -0.724 0.000 0.976 522 N HN 0.505 nan 8.380 nan 0.000 0.475 523 T N 1.119 115.677 114.554 0.008 0.000 2.840 523 T HA 0.376 4.726 4.350 0.000 0.000 0.287 523 T C -0.847 173.894 174.700 0.068 0.000 0.991 523 T CA -0.620 61.525 62.100 0.074 0.000 0.964 523 T CB 1.752 70.770 68.868 0.251 0.000 0.954 523 T HN 0.157 nan 8.240 nan 0.000 0.438 524 M N 3.979 123.606 119.600 0.044 0.000 2.253 524 M HA 0.590 5.070 4.480 0.000 0.000 0.314 524 M C -1.277 175.038 176.300 0.026 0.000 1.019 524 M CA -0.568 54.751 55.300 0.032 0.000 0.932 524 M CB 1.347 33.958 32.600 0.017 0.000 1.606 524 M HN 0.508 nan 8.290 nan 0.000 0.430 525 R N 2.624 123.136 120.500 0.021 0.000 2.750 525 R HA 0.663 5.004 4.340 0.000 0.000 0.281 525 R C -1.022 175.271 176.300 -0.011 0.000 0.972 525 R CA -0.921 55.186 56.100 0.012 0.000 0.912 525 R CB 2.486 32.799 30.300 0.021 0.000 1.187 525 R HN 0.649 nan 8.270 nan 0.000 0.464 526 V N -0.021 119.882 119.914 -0.017 0.000 2.465 526 V HA 0.631 4.752 4.120 0.000 0.000 0.279 526 V C -0.232 175.840 176.094 -0.037 0.000 1.045 526 V CA -0.492 61.789 62.300 -0.033 0.000 0.938 526 V CB 1.414 33.219 31.823 -0.031 0.000 0.986 526 V HN 0.378 nan 8.190 nan 0.000 0.467 527 V N 6.312 126.191 119.914 -0.058 0.000 2.686 527 V HA 0.513 4.633 4.120 0.000 0.000 0.306 527 V C -2.448 173.591 176.094 -0.091 0.000 1.065 527 V CA -1.516 60.745 62.300 -0.065 0.000 0.894 527 V CB 2.455 34.237 31.823 -0.068 0.000 1.004 527 V HN 0.848 nan 8.190 nan 0.000 0.424 528 P HA 0.225 nan 4.420 nan 0.000 0.279 528 P C -0.403 176.834 177.300 -0.105 0.000 1.239 528 P CA -0.086 62.964 63.100 -0.083 0.000 0.789 528 P CB 1.293 32.962 31.700 -0.050 0.000 0.933 529 V N 5.658 125.489 119.914 -0.139 0.000 2.521 529 V HA 0.107 4.227 4.120 0.000 0.000 0.286 529 V C -1.234 174.836 176.094 -0.039 0.000 1.034 529 V CA -0.910 61.308 62.300 -0.136 0.000 1.045 529 V CB 0.108 31.822 31.823 -0.182 0.000 0.974 529 V HN 0.648 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 63.102 63.100 0.003 0.000 0.800 530 P CB 0.000 31.701 31.700 0.001 0.000 0.726