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 1f82_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVTINNFNYN DPIDNNNIIM MEPPFARGTG RYYKAFKITD RIWIIPERYT DATA SEQUENCE FGYKPEDFNK SSGIFNRDVC EYYDPDYLNT NDKKNIFLQT MIKLFNRIKS DATA SEQUENCE KPLGEKLLEM IINGIPYLGD RRVPLEEFNT NIASVTVNKL ISNPGEVERK DATA SEQUENCE KGIFANLIIF GPGPVLNENE TIDIGIQNHF ASREGFGGIM QMKFCPEYVS DATA SEQUENCE VFNNVQENKG ASIFNRRGYF SDPALILMHE LIHVLHGLYG IKVDDLPIVP DATA SEQUENCE NEKKFFMQST DAIQAEELYT FGGQDPSIIT PSTDKSIYDK VLQNFRGIVD DATA SEQUENCE RLNKVLVCIS DPNININIYK NKFKDKYKFV EDSEGKYSID VESFDKLYKS DATA SEQUENCE LMFGFTETNI AENYKIKTRA SYFSDSLPPV KIKNLLDNEI YTIEEGFNIS DATA SEQUENCE DKDMEKEYRG QNKAINKQAY EEIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 2 V N 0.402 120.316 119.914 0.001 0.000 2.383 2 V HA 0.468 4.581 4.120 -0.012 0.000 0.275 2 V C 0.077 176.171 176.094 0.001 0.000 1.036 2 V CA -0.088 62.214 62.300 0.003 0.000 0.889 2 V CB 1.331 33.162 31.823 0.013 0.000 0.985 2 V HN 0.641 nan 8.190 nan 0.000 0.459 3 T N 6.601 121.149 114.554 -0.010 0.000 2.817 3 T HA 0.467 4.810 4.350 -0.012 0.000 0.293 3 T C -0.085 174.595 174.700 -0.033 0.000 0.964 3 T CA -0.167 61.919 62.100 -0.023 0.000 1.085 3 T CB 0.537 69.386 68.868 -0.032 0.000 0.921 3 T HN 0.287 nan 8.240 nan 0.000 0.502 4 I N 4.282 124.824 120.570 -0.047 0.000 2.330 4 I HA 0.248 4.411 4.170 -0.012 0.000 0.286 4 I C 0.663 176.679 176.117 -0.168 0.000 1.025 4 I CA -0.784 60.467 61.300 -0.082 0.000 1.197 4 I CB 0.241 38.217 38.000 -0.041 0.000 1.358 4 I HN 0.641 nan 8.210 nan 0.000 0.467 5 N N 5.082 123.652 118.700 -0.216 0.000 2.381 5 N HA 0.105 4.838 4.740 -0.012 0.000 0.241 5 N C -0.347 174.735 175.510 -0.713 0.000 1.279 5 N CA 0.201 53.056 53.050 -0.325 0.000 0.896 5 N CB 0.594 38.993 38.487 -0.147 0.000 1.118 5 N HN 0.508 nan 8.380 nan 0.000 0.438 6 N N -0.138 118.133 118.700 -0.715 0.000 2.240 6 N HA 0.647 5.380 4.740 -0.012 0.000 0.302 6 N C -1.701 173.385 175.510 -0.707 0.000 1.106 6 N CA -0.569 52.012 53.050 -0.781 0.000 0.778 6 N CB 1.427 39.720 38.487 -0.323 0.000 1.431 6 N HN 0.383 nan 8.380 nan 0.000 0.479 7 F N -1.464 118.481 119.950 -0.007 0.000 2.746 7 F HA 0.407 4.928 4.527 -0.011 0.000 0.311 7 F C -1.037 174.752 175.800 -0.018 0.000 1.135 7 F CA -1.322 56.690 58.000 0.020 0.000 0.954 7 F CB 0.502 39.564 39.000 0.103 0.000 1.276 7 F HN 0.276 nan 8.300 nan 0.000 0.440 8 N N 0.314 119.173 118.700 0.265 0.000 2.487 8 N HA 0.245 4.978 4.740 -0.012 0.000 0.292 8 N C 0.325 175.919 175.510 0.140 0.000 1.108 8 N CA -0.547 52.602 53.050 0.163 0.000 0.956 8 N CB 0.885 39.448 38.487 0.127 0.000 1.176 8 N HN 0.725 nan 8.380 nan 0.000 0.484 9 Y N 2.482 122.780 120.300 -0.004 0.000 2.384 9 Y HA -0.022 4.521 4.550 -0.012 0.000 0.289 9 Y C 0.693 176.703 175.900 0.182 0.000 1.152 9 Y CA 1.700 59.798 58.100 -0.003 0.000 1.258 9 Y CB -0.093 38.356 38.460 -0.017 0.000 0.979 9 Y HN 0.703 nan 8.280 nan 0.000 0.549 10 N N -0.233 118.520 118.700 0.090 0.000 2.280 10 N HA -0.016 4.717 4.740 -0.012 0.000 0.192 10 N C -0.470 175.056 175.510 0.025 0.000 1.109 10 N CA -0.177 52.899 53.050 0.045 0.000 0.855 10 N CB 0.117 38.668 38.487 0.105 0.000 0.974 10 N HN 0.213 nan 8.380 nan 0.000 0.482 11 D N 2.283 122.718 120.400 0.058 0.000 2.364 11 D HA 0.051 4.684 4.640 -0.012 0.000 0.236 11 D C -1.988 174.316 176.300 0.006 0.000 1.221 11 D CA -0.643 53.394 54.000 0.061 0.000 0.891 11 D CB 0.249 41.123 40.800 0.123 0.000 1.190 11 D HN 0.137 nan 8.370 nan 0.000 0.449 12 P HA 0.271 nan 4.420 nan 0.000 0.288 12 P C -0.125 177.144 177.300 -0.052 0.000 1.267 12 P CA -0.469 62.613 63.100 -0.029 0.000 0.815 12 P CB 0.741 32.434 31.700 -0.013 0.000 0.989 13 I N 3.258 123.776 120.570 -0.087 0.000 2.828 13 I HA -0.145 4.018 4.170 -0.012 0.000 0.292 13 I C 1.182 177.262 176.117 -0.061 0.000 1.206 13 I CA 0.818 62.055 61.300 -0.105 0.000 1.420 13 I CB -0.008 37.923 38.000 -0.114 0.000 1.368 13 I HN 0.445 nan 8.210 nan 0.000 0.556 14 D N 4.918 125.292 120.400 -0.044 0.000 2.440 14 D HA 0.006 4.639 4.640 -0.012 0.000 0.216 14 D C 0.351 176.648 176.300 -0.006 0.000 1.150 14 D CA -0.449 53.542 54.000 -0.016 0.000 0.832 14 D CB -0.378 40.425 40.800 0.005 0.000 0.992 14 D HN 0.662 nan 8.370 nan 0.000 0.502 15 N N -0.382 118.310 118.700 -0.014 0.000 2.714 15 N HA -0.246 4.487 4.740 -0.012 0.000 0.250 15 N C 0.165 175.702 175.510 0.045 0.000 1.117 15 N CA 0.727 53.778 53.050 0.001 0.000 0.719 15 N CB -0.595 37.883 38.487 -0.014 0.000 1.081 15 N HN 0.325 nan 8.380 nan 0.000 0.557 16 N N -0.557 118.187 118.700 0.073 0.000 2.951 16 N HA 0.117 4.850 4.740 -0.012 0.000 0.319 16 N C 0.203 175.784 175.510 0.120 0.000 0.803 16 N CA 0.131 53.243 53.050 0.103 0.000 1.448 16 N CB -0.093 38.427 38.487 0.056 0.000 1.136 16 N HN 0.154 nan 8.380 nan 0.000 1.433 17 N N -0.022 118.706 118.700 0.047 0.000 2.392 17 N HA 0.304 5.037 4.740 -0.012 0.000 0.177 17 N C -0.343 175.121 175.510 -0.077 0.000 1.066 17 N CA 0.356 53.391 53.050 -0.026 0.000 0.895 17 N CB 1.443 39.972 38.487 0.068 0.000 0.988 17 N HN 0.242 nan 8.380 nan 0.000 0.457 18 I N 2.187 122.732 120.570 -0.041 0.000 2.500 18 I HA 0.405 4.568 4.170 -0.012 0.000 0.286 18 I C -0.790 175.254 176.117 -0.122 0.000 1.063 18 I CA -0.731 60.443 61.300 -0.209 0.000 1.062 18 I CB 1.610 39.458 38.000 -0.254 0.000 1.223 18 I HN -0.051 nan 8.210 nan 0.000 0.435 19 I N 1.924 122.417 120.570 -0.128 0.000 3.279 19 I HA 0.609 4.772 4.170 -0.012 0.000 0.315 19 I C -1.400 174.611 176.117 -0.177 0.000 1.187 19 I CA -1.117 60.108 61.300 -0.125 0.000 0.953 19 I CB 2.437 40.388 38.000 -0.082 0.000 1.279 19 I HN 0.236 nan 8.210 nan 0.000 0.465 20 M N 3.621 123.148 119.600 -0.122 0.000 2.061 20 M HA 0.461 4.934 4.480 -0.012 0.000 0.346 20 M C -0.765 175.607 176.300 0.120 0.000 1.112 20 M CA -0.214 55.070 55.300 -0.026 0.000 1.021 20 M CB 0.977 33.522 32.600 -0.091 0.000 1.530 20 M HN 0.718 nan 8.290 nan 0.000 0.437 21 M N 2.547 122.216 119.600 0.116 0.000 2.436 21 M HA 0.346 4.819 4.480 -0.012 0.000 0.331 21 M C -0.464 175.859 176.300 0.038 0.000 1.135 21 M CA -0.337 54.989 55.300 0.043 0.000 0.987 21 M CB 1.956 34.400 32.600 -0.259 0.000 1.687 21 M HN 0.675 nan 8.290 nan 0.000 0.445 22 E N 6.799 126.887 120.200 -0.186 0.000 2.014 22 E HA 0.363 4.706 4.350 -0.012 0.000 0.275 22 E C -2.316 174.221 176.600 -0.104 0.000 0.997 22 E CA -2.105 54.081 56.400 -0.357 0.000 0.804 22 E CB 0.746 30.062 29.700 -0.641 0.000 1.090 22 E HN 0.356 nan 8.360 nan 0.000 0.401 23 P HA -0.059 nan 4.420 nan 0.000 0.267 23 P C -2.256 175.002 177.300 -0.070 0.000 1.195 23 P CA -0.864 62.274 63.100 0.062 0.000 0.773 23 P CB 0.363 32.254 31.700 0.318 0.000 0.837 24 P HA -0.180 nan 4.420 nan 0.000 0.217 24 P C 1.098 178.271 177.300 -0.212 0.000 1.162 24 P CA 1.744 64.677 63.100 -0.278 0.000 0.901 24 P CB -0.397 31.023 31.700 -0.466 0.000 0.793 25 F N -1.513 118.287 119.950 -0.251 0.000 2.805 25 F HA 0.158 4.678 4.527 -0.012 0.000 0.301 25 F C 1.812 177.637 175.800 0.042 0.000 1.196 25 F CA 0.082 57.974 58.000 -0.180 0.000 1.439 25 F CB -1.294 37.462 39.000 -0.406 0.000 1.117 25 F HN -0.069 nan 8.300 nan 0.000 0.581 26 A N -0.592 122.355 122.820 0.211 0.000 2.571 26 A HA 0.187 4.500 4.320 -0.012 0.000 0.274 26 A C 1.058 178.678 177.584 0.059 0.000 1.196 26 A CA -0.505 51.654 52.037 0.202 0.000 0.957 26 A CB -0.209 18.957 19.000 0.278 0.000 1.150 26 A HN 0.110 nan 8.150 nan 0.000 0.539 27 R N 0.302 120.823 120.500 0.036 0.000 2.538 27 R HA 0.174 4.507 4.340 -0.012 0.000 0.273 27 R C 1.312 177.610 176.300 -0.003 0.000 0.967 27 R CA 1.461 57.556 56.100 -0.007 0.000 1.101 27 R CB -0.066 30.236 30.300 0.004 0.000 0.908 27 R HN 0.990 nan 8.270 nan 0.000 0.411 28 G N 2.597 111.383 108.800 -0.022 0.000 2.187 28 G HA2 -0.361 3.592 3.960 -0.012 0.000 0.261 28 G HA3 -0.361 3.592 3.960 -0.012 0.000 0.261 28 G C 0.662 175.560 174.900 -0.003 0.000 1.000 28 G CA 1.039 46.135 45.100 -0.006 0.000 0.718 28 G HN 0.796 nan 8.290 nan 0.000 0.519 29 T N -3.611 110.933 114.554 -0.018 0.000 3.037 29 T HA 0.442 4.785 4.350 -0.012 0.000 0.251 29 T C 2.324 177.015 174.700 -0.014 0.000 1.079 29 T CA 1.513 63.608 62.100 -0.008 0.000 1.067 29 T CB 0.449 69.322 68.868 0.008 0.000 0.948 29 T HN 2.099 nan 8.240 nan 0.000 0.496 30 G N 1.790 110.565 108.800 -0.041 0.000 2.157 30 G HA2 -0.240 3.713 3.960 -0.012 0.000 0.248 30 G HA3 -0.240 3.713 3.960 -0.012 0.000 0.248 30 G C 0.101 175.002 174.900 0.001 0.000 0.979 30 G CA -0.215 44.912 45.100 0.044 0.000 0.650 30 G HN 0.645 nan 8.290 nan 0.000 0.529 31 R N -0.031 120.369 120.500 -0.166 0.000 2.202 31 R HA 0.552 4.885 4.340 -0.012 0.000 0.334 31 R C -0.684 175.404 176.300 -0.354 0.000 1.036 31 R CA -0.261 55.736 56.100 -0.171 0.000 0.878 31 R CB 0.471 30.707 30.300 -0.107 0.000 1.067 31 R HN 0.322 nan 8.270 nan 0.000 0.457 32 Y N 1.941 122.158 120.300 -0.138 0.000 2.487 32 Y HA 0.403 4.946 4.550 -0.012 0.000 0.337 32 Y C -0.316 175.466 175.900 -0.197 0.000 1.076 32 Y CA -0.646 57.413 58.100 -0.068 0.000 1.115 32 Y CB 1.416 39.836 38.460 -0.066 0.000 1.235 32 Y HN 0.396 nan 8.280 nan 0.000 0.468 33 Y N -0.354 120.036 120.300 0.150 0.000 2.634 33 Y HA 0.388 4.932 4.550 -0.011 0.000 0.340 33 Y C -0.478 175.453 175.900 0.052 0.000 1.058 33 Y CA -1.724 56.447 58.100 0.119 0.000 1.081 33 Y CB 1.599 40.146 38.460 0.145 0.000 1.295 33 Y HN 0.329 nan 8.280 nan 0.000 0.487 34 K N 1.563 122.105 120.400 0.237 0.000 2.316 34 K HA 0.696 5.009 4.320 -0.012 0.000 0.289 34 K C -1.076 175.477 176.600 -0.078 0.000 1.070 34 K CA -0.174 56.108 56.287 -0.010 0.000 0.928 34 K CB 0.194 32.699 32.500 0.008 0.000 1.039 34 K HN 0.741 nan 8.250 nan 0.000 0.480 35 A N 4.821 127.480 122.820 -0.269 0.000 2.318 35 A HA 0.602 4.915 4.320 -0.012 0.000 0.324 35 A C -1.329 176.157 177.584 -0.163 0.000 1.170 35 A CA -0.704 51.281 52.037 -0.086 0.000 0.810 35 A CB 0.363 19.299 19.000 -0.107 0.000 1.198 35 A HN 0.632 nan 8.150 nan 0.000 0.484 36 F N 1.531 121.585 119.950 0.174 0.000 2.402 36 F HA 0.393 4.913 4.527 -0.012 0.000 0.355 36 F C 0.719 176.323 175.800 -0.328 0.000 1.123 36 F CA -0.543 57.277 58.000 -0.299 0.000 1.021 36 F CB 1.975 40.492 39.000 -0.805 0.000 1.160 36 F HN 0.561 nan 8.300 nan 0.000 0.451 37 K N 4.645 124.672 120.400 -0.621 0.000 2.167 37 K HA 0.178 4.491 4.320 -0.012 0.000 0.275 37 K C 1.226 177.703 176.600 -0.205 0.000 1.103 37 K CA 0.019 55.699 56.287 -1.011 0.000 0.963 37 K CB 0.057 31.760 32.500 -1.328 0.000 1.243 37 K HN 0.884 nan 8.250 nan 0.000 0.407 38 I N 2.521 123.043 120.570 -0.081 0.000 2.493 38 I HA -0.172 3.991 4.170 -0.012 0.000 0.254 38 I C 0.574 176.601 176.117 -0.150 0.000 1.160 38 I CA 1.167 62.459 61.300 -0.012 0.000 1.445 38 I CB 0.326 38.170 38.000 -0.260 0.000 1.086 38 I HN 0.696 nan 8.210 nan 0.000 0.433 39 T N -3.260 111.178 114.554 -0.193 0.000 2.749 39 T HA 0.202 4.545 4.350 -0.012 0.000 0.310 39 T C -1.069 173.532 174.700 -0.164 0.000 1.496 39 T CA -0.976 61.048 62.100 -0.126 0.000 1.006 39 T CB 1.138 69.985 68.868 -0.035 0.000 1.457 39 T HN -0.156 nan 8.240 nan 0.000 0.497 40 D N 2.082 122.426 120.400 -0.093 0.000 2.487 40 D HA 0.249 4.882 4.640 -0.012 0.000 0.243 40 D C 1.001 177.282 176.300 -0.031 0.000 1.154 40 D CA 0.639 54.600 54.000 -0.066 0.000 0.876 40 D CB 0.236 41.025 40.800 -0.018 0.000 1.161 40 D HN 0.637 nan 8.370 nan 0.000 0.478 41 R N 0.666 121.170 120.500 0.007 0.000 3.922 41 R HA -0.205 4.128 4.340 -0.012 0.000 0.447 41 R C -0.173 176.211 176.300 0.141 0.000 1.035 41 R CA 0.695 56.879 56.100 0.139 0.000 1.289 41 R CB -2.193 28.181 30.300 0.124 0.000 1.906 41 R HN 0.537 nan 8.270 nan 0.000 0.540 42 I N 0.410 120.952 120.570 -0.046 0.000 2.406 42 I HA 0.371 4.534 4.170 -0.012 0.000 0.290 42 I C -0.228 175.798 176.117 -0.153 0.000 0.999 42 I CA -0.585 60.727 61.300 0.020 0.000 1.124 42 I CB 1.136 39.162 38.000 0.042 0.000 1.289 42 I HN -0.111 nan 8.210 nan 0.000 0.441 43 W N 6.495 127.806 121.300 0.018 0.000 2.781 43 W HA 0.607 5.260 4.660 -0.011 0.000 0.345 43 W C -0.720 175.798 176.519 -0.003 0.000 1.085 43 W CA -0.543 56.802 57.345 0.001 0.000 1.198 43 W CB 1.361 30.802 29.460 -0.032 0.000 1.423 43 W HN 0.030 nan 8.180 nan 0.000 0.532 44 I N 3.787 124.528 120.570 0.285 0.000 2.406 44 I HA 0.399 4.562 4.170 -0.012 0.000 0.290 44 I C -0.571 175.721 176.117 0.291 0.000 0.999 44 I CA -1.152 60.294 61.300 0.244 0.000 1.124 44 I CB 1.244 39.384 38.000 0.233 0.000 1.289 44 I HN 0.366 nan 8.210 nan 0.000 0.441 45 I N 8.023 128.659 120.570 0.112 0.000 2.495 45 I HA 0.209 4.372 4.170 -0.012 0.000 0.277 45 I C -2.183 174.023 176.117 0.148 0.000 1.045 45 I CA -1.592 59.745 61.300 0.062 0.000 1.135 45 I CB 2.152 39.909 38.000 -0.405 0.000 1.241 45 I HN 0.228 nan 8.210 nan 0.000 0.469 46 P HA 0.122 nan 4.420 nan 0.000 0.259 46 P C -0.723 176.605 177.300 0.046 0.000 1.635 46 P CA 0.422 63.570 63.100 0.081 0.000 1.199 46 P CB 0.306 32.082 31.700 0.126 0.000 1.850 47 E N 2.063 122.316 120.200 0.087 0.000 2.390 47 E HA 0.315 4.657 4.350 -0.012 0.000 0.280 47 E C -0.029 176.697 176.600 0.210 0.000 0.992 47 E CA -0.989 55.508 56.400 0.162 0.000 0.790 47 E CB 1.528 31.371 29.700 0.237 0.000 1.248 47 E HN 0.214 nan 8.360 nan 0.000 0.447 48 R N 0.703 121.316 120.500 0.189 0.000 2.734 48 R HA 0.108 4.441 4.340 -0.012 0.000 0.266 48 R C -0.222 176.251 176.300 0.289 0.000 1.044 48 R CA -0.118 56.141 56.100 0.264 0.000 1.128 48 R CB -0.140 30.357 30.300 0.329 0.000 1.010 48 R HN 0.539 nan 8.270 nan 0.000 0.461 49 Y N 1.270 121.697 120.300 0.212 0.000 2.518 49 Y HA 0.088 4.631 4.550 -0.011 0.000 0.344 49 Y C 0.883 176.988 175.900 0.342 0.000 0.982 49 Y CA -0.179 58.009 58.100 0.147 0.000 1.234 49 Y CB 0.658 39.194 38.460 0.128 0.000 1.114 49 Y HN 0.659 nan 8.280 nan 0.000 0.515 50 T N 1.645 116.148 114.554 -0.084 0.000 3.069 50 T HA 0.196 4.538 4.350 -0.012 0.000 0.252 50 T C 0.001 174.656 174.700 -0.076 0.000 1.053 50 T CA -0.241 61.908 62.100 0.081 0.000 0.964 50 T CB -0.635 68.049 68.868 -0.306 0.000 1.005 50 T HN 0.294 nan 8.240 nan 0.000 0.532 51 F N 2.477 122.299 119.950 -0.213 0.000 2.541 51 F HA 0.502 5.022 4.527 -0.012 0.000 0.378 51 F C 1.768 177.442 175.800 -0.210 0.000 1.068 51 F CA 0.361 58.225 58.000 -0.226 0.000 1.199 51 F CB -0.194 38.590 39.000 -0.360 0.000 1.091 51 F HN 0.290 nan 8.300 nan 0.000 0.555 52 G N 1.805 110.540 108.800 -0.108 0.000 2.175 52 G HA2 -0.289 3.663 3.960 -0.012 0.000 0.244 52 G HA3 -0.289 3.663 3.960 -0.012 0.000 0.244 52 G C -0.350 174.348 174.900 -0.336 0.000 0.982 52 G CA -0.368 44.560 45.100 -0.288 0.000 0.641 52 G HN 0.615 nan 8.290 nan 0.000 0.527 53 Y N 0.430 120.800 120.300 0.116 0.000 2.587 53 Y HA 0.671 5.214 4.550 -0.012 0.000 0.337 53 Y C 0.587 176.573 175.900 0.143 0.000 1.065 53 Y CA -1.035 57.173 58.100 0.181 0.000 1.126 53 Y CB 1.482 40.165 38.460 0.372 0.000 1.279 53 Y HN 0.163 nan 8.280 nan 0.000 0.489 54 K N 1.120 121.734 120.400 0.356 0.000 2.259 54 K HA 0.381 4.694 4.320 -0.012 0.000 0.252 54 K C -2.771 173.943 176.600 0.190 0.000 0.936 54 K CA -2.171 54.226 56.287 0.183 0.000 0.810 54 K CB 2.067 34.640 32.500 0.122 0.000 1.143 54 K HN 0.209 nan 8.250 nan 0.000 0.427 55 P HA -0.086 nan 4.420 nan 0.000 0.310 55 P C -0.638 176.695 177.300 0.055 0.000 1.512 55 P CA 0.776 63.846 63.100 -0.050 0.000 0.753 55 P CB 0.122 31.759 31.700 -0.105 0.000 1.608 56 E N -1.005 119.279 120.200 0.141 0.000 2.576 56 E HA -0.001 4.342 4.350 -0.012 0.000 0.214 56 E C 1.201 177.893 176.600 0.152 0.000 0.859 56 E CA 0.146 56.613 56.400 0.112 0.000 1.399 56 E CB -0.156 29.587 29.700 0.071 0.000 1.374 56 E HN 0.039 nan 8.360 nan 0.000 0.718 57 D N 0.485 121.031 120.400 0.243 0.000 2.103 57 D HA -0.103 4.530 4.640 -0.012 0.000 0.199 57 D C 1.141 177.581 176.300 0.233 0.000 0.978 57 D CA 0.785 54.916 54.000 0.218 0.000 0.829 57 D CB -0.313 40.635 40.800 0.246 0.000 0.981 57 D HN 0.102 nan 8.370 nan 0.000 0.464 58 F N 1.313 121.301 119.950 0.063 0.000 2.440 58 F HA -0.122 4.399 4.527 -0.012 0.000 0.297 58 F C 0.678 176.576 175.800 0.165 0.000 1.077 58 F CA 0.748 58.794 58.000 0.077 0.000 1.462 58 F CB -0.495 38.513 39.000 0.013 0.000 1.101 58 F HN 0.049 nan 8.300 nan 0.000 0.584 59 N N -0.785 118.046 118.700 0.220 0.000 2.839 59 N HA 0.003 4.736 4.740 -0.012 0.000 0.230 59 N C 0.645 176.065 175.510 -0.151 0.000 1.388 59 N CA -0.348 52.738 53.050 0.061 0.000 0.747 59 N CB 0.646 39.188 38.487 0.091 0.000 1.411 59 N HN 0.075 nan 8.380 nan 0.000 0.556 60 K N 0.953 121.044 120.400 -0.516 0.000 2.148 60 K HA -0.016 4.297 4.320 -0.012 0.000 0.204 60 K C -0.252 176.171 176.600 -0.294 0.000 1.050 60 K CA 0.880 56.896 56.287 -0.451 0.000 0.942 60 K CB -0.629 31.444 32.500 -0.712 0.000 0.724 60 K HN 0.407 nan 8.250 nan 0.000 0.446 61 S N 1.025 116.550 115.700 -0.293 0.000 4.311 61 S HA -0.134 4.329 4.470 -0.012 0.000 0.626 61 S C 0.688 175.233 174.600 -0.093 0.000 0.957 61 S CA 0.396 58.523 58.200 -0.123 0.000 1.234 61 S CB -0.635 62.537 63.200 -0.047 0.000 2.068 61 S HN 0.813 nan 8.310 nan 0.000 0.393 62 S N 3.346 119.008 115.700 -0.062 0.000 2.696 62 S HA 0.786 5.249 4.470 -0.012 0.000 0.172 62 S C 1.530 176.128 174.600 -0.003 0.000 0.767 62 S CA 0.900 59.080 58.200 -0.034 0.000 0.856 62 S CB -0.262 62.921 63.200 -0.028 0.000 0.782 62 S HN 2.315 nan 8.310 nan 0.000 0.582 63 G N 1.715 110.528 108.800 0.021 0.000 3.299 63 G HA2 -0.174 3.779 3.960 -0.012 0.000 0.251 63 G HA3 -0.174 3.779 3.960 -0.012 0.000 0.251 63 G C -0.449 174.476 174.900 0.042 0.000 1.741 63 G CA -0.288 44.830 45.100 0.030 0.000 1.151 63 G HN 0.798 nan 8.290 nan 0.000 0.561 64 I N 3.105 123.676 120.570 0.001 0.000 2.792 64 I HA 0.391 4.554 4.170 -0.012 0.000 0.284 64 I C 0.741 176.905 176.117 0.079 0.000 1.166 64 I CA 1.030 62.300 61.300 -0.050 0.000 1.375 64 I CB -1.480 36.415 38.000 -0.174 0.000 1.421 64 I HN 0.512 nan 8.210 nan 0.000 0.544 65 F N 4.469 124.417 119.950 -0.003 0.000 2.168 65 F HA -0.265 4.255 4.527 -0.012 0.000 0.451 65 F C 0.331 176.123 175.800 -0.012 0.000 1.209 65 F CA -0.108 57.889 58.000 -0.006 0.000 1.469 65 F CB -0.306 38.689 39.000 -0.008 0.000 2.294 65 F HN 0.809 nan 8.300 nan 0.000 0.741 66 N N 2.309 121.098 118.700 0.148 0.000 3.126 66 N HA 0.269 5.002 4.740 -0.012 0.000 0.233 66 N C -0.471 175.058 175.510 0.032 0.000 1.069 66 N CA -0.566 52.517 53.050 0.056 0.000 1.071 66 N CB 1.669 40.181 38.487 0.042 0.000 1.683 66 N HN 0.558 nan 8.380 nan 0.000 0.586 67 R N 2.364 122.863 120.500 -0.003 0.000 2.513 67 R HA 0.392 4.725 4.340 -0.012 0.000 0.245 67 R C -0.014 176.294 176.300 0.013 0.000 0.908 67 R CA 0.827 56.936 56.100 0.015 0.000 1.023 67 R CB 0.392 30.694 30.300 0.003 0.000 1.338 67 R HN 0.750 nan 8.270 nan 0.000 0.575 68 D N -2.405 117.953 120.400 -0.070 0.000 2.192 68 D HA -0.006 4.627 4.640 -0.012 0.000 0.054 68 D C -0.560 175.605 176.300 -0.225 0.000 1.440 68 D CA 1.068 54.995 54.000 -0.122 0.000 1.003 68 D CB 0.262 41.084 40.800 0.037 0.000 2.941 68 D HN -0.200 nan 8.370 nan 0.000 0.201 69 V N 1.337 121.201 119.914 -0.083 0.000 4.591 69 V HA -0.379 3.734 4.120 -0.012 0.000 0.261 69 V C 1.703 177.780 176.094 -0.028 0.000 0.425 69 V CA 1.592 63.860 62.300 -0.053 0.000 0.826 69 V CB -3.159 28.626 31.823 -0.062 0.000 0.812 69 V HN 0.851 nan 8.190 nan 0.000 1.340 70 C N -3.186 116.131 119.300 0.029 0.000 5.864 70 C HA -0.284 4.169 4.460 -0.012 0.000 0.327 70 C C 0.757 175.892 174.990 0.242 0.000 2.420 70 C CA 1.593 60.713 59.018 0.170 0.000 2.185 70 C CB -1.902 25.900 27.740 0.103 0.000 3.216 70 C HN 0.898 nan 8.230 nan 0.000 0.272 71 E N 0.149 120.374 120.200 0.043 0.000 2.242 71 E HA 0.687 5.030 4.350 -0.012 0.000 0.275 71 E C -1.065 175.486 176.600 -0.081 0.000 1.002 71 E CA -0.314 56.125 56.400 0.064 0.000 0.841 71 E CB 1.027 30.735 29.700 0.013 0.000 1.109 71 E HN 0.606 nan 8.360 nan 0.000 0.394 72 Y N 0.757 120.985 120.300 -0.119 0.000 2.442 72 Y HA 0.338 4.881 4.550 -0.011 0.000 0.344 72 Y C -0.795 174.955 175.900 -0.251 0.000 0.976 72 Y CA -0.866 57.228 58.100 -0.010 0.000 1.040 72 Y CB 1.012 39.538 38.460 0.109 0.000 1.228 72 Y HN 0.431 nan 8.280 nan 0.000 0.451 73 Y N 0.434 120.775 120.300 0.069 0.000 2.650 73 Y HA 0.620 5.163 4.550 -0.011 0.000 0.331 73 Y C -0.212 175.718 175.900 0.051 0.000 1.082 73 Y CA -1.656 56.440 58.100 -0.006 0.000 1.171 73 Y CB 1.578 40.020 38.460 -0.029 0.000 1.326 73 Y HN 0.507 nan 8.280 nan 0.000 0.513 74 D N 0.851 121.373 120.400 0.203 0.000 2.732 74 D HA 0.058 4.691 4.640 -0.012 0.000 0.203 74 D C -2.492 173.915 176.300 0.177 0.000 1.342 74 D CA -0.930 53.181 54.000 0.184 0.000 1.190 74 D CB 0.972 41.887 40.800 0.192 0.000 1.406 74 D HN 0.258 nan 8.370 nan 0.000 0.597 75 P HA -0.108 nan 4.420 nan 0.000 0.222 75 P C 0.559 177.951 177.300 0.155 0.000 1.142 75 P CA 0.839 64.048 63.100 0.182 0.000 0.788 75 P CB 0.549 32.334 31.700 0.142 0.000 0.767 76 D N -1.962 118.526 120.400 0.147 0.000 2.305 76 D HA -0.036 4.597 4.640 -0.012 0.000 0.206 76 D C 0.790 177.169 176.300 0.131 0.000 0.974 76 D CA -0.035 54.035 54.000 0.116 0.000 0.871 76 D CB -0.840 40.014 40.800 0.091 0.000 0.947 76 D HN 0.207 nan 8.370 nan 0.000 0.516 77 Y N 1.609 121.925 120.300 0.027 0.000 2.903 77 Y HA -0.171 4.372 4.550 -0.012 0.000 0.338 77 Y C 1.444 177.327 175.900 -0.028 0.000 1.265 77 Y CA 0.507 58.603 58.100 -0.007 0.000 1.532 77 Y CB 0.317 38.749 38.460 -0.047 0.000 1.293 77 Y HN -0.042 nan 8.280 nan 0.000 0.609 78 L N 3.054 124.152 121.223 -0.209 0.000 4.367 78 L HA -0.408 3.925 4.340 -0.012 0.000 0.424 78 L C 0.870 177.698 176.870 -0.071 0.000 1.152 78 L CA 1.273 56.022 54.840 -0.152 0.000 0.974 78 L CB -1.491 40.544 42.059 -0.041 0.000 2.012 78 L HN 0.883 nan 8.230 nan 0.000 0.922 79 N N -0.205 118.468 118.700 -0.044 0.000 2.413 79 N HA 0.052 4.785 4.740 -0.012 0.000 0.207 79 N C 0.409 175.899 175.510 -0.034 0.000 1.206 79 N CA 0.466 53.505 53.050 -0.018 0.000 0.832 79 N CB 0.275 38.768 38.487 0.010 0.000 1.037 79 N HN 0.478 nan 8.380 nan 0.000 0.467 80 T N -3.877 110.635 114.554 -0.070 0.000 2.853 80 T HA 0.224 4.567 4.350 -0.012 0.000 0.311 80 T C 0.155 174.785 174.700 -0.116 0.000 1.307 80 T CA -0.803 61.261 62.100 -0.061 0.000 1.019 80 T CB 1.486 70.326 68.868 -0.046 0.000 1.264 80 T HN -0.203 nan 8.240 nan 0.000 0.497 81 N N 0.688 119.344 118.700 -0.073 0.000 2.149 81 N HA -0.081 4.651 4.740 -0.012 0.000 0.188 81 N C 1.321 176.735 175.510 -0.160 0.000 1.019 81 N CA 1.802 54.787 53.050 -0.107 0.000 0.857 81 N CB -0.328 38.216 38.487 0.096 0.000 0.997 81 N HN 0.841 nan 8.380 nan 0.000 0.426 82 D N 0.199 120.554 120.400 -0.073 0.000 2.091 82 D HA -0.046 4.587 4.640 -0.012 0.000 0.199 82 D C 1.538 177.783 176.300 -0.091 0.000 0.980 82 D CA 1.181 55.151 54.000 -0.050 0.000 0.831 82 D CB 0.132 40.921 40.800 -0.017 0.000 0.987 82 D HN 0.112 nan 8.370 nan 0.000 0.460 83 K N 0.167 120.496 120.400 -0.118 0.000 2.074 83 K HA -0.190 4.122 4.320 -0.012 0.000 0.209 83 K C 2.201 178.710 176.600 -0.151 0.000 1.048 83 K CA 1.271 57.471 56.287 -0.144 0.000 0.926 83 K CB -0.070 32.311 32.500 -0.199 0.000 0.713 83 K HN 0.172 nan 8.250 nan 0.000 0.444 84 K N 0.722 120.966 120.400 -0.259 0.000 2.063 84 K HA -0.163 4.149 4.320 -0.012 0.000 0.208 84 K C 2.006 178.491 176.600 -0.191 0.000 1.048 84 K CA 1.294 57.374 56.287 -0.345 0.000 0.928 84 K CB -0.235 31.733 32.500 -0.887 0.000 0.713 84 K HN 0.236 nan 8.250 nan 0.000 0.442 85 N N 1.264 119.865 118.700 -0.165 0.000 2.309 85 N HA -0.125 4.608 4.740 -0.012 0.000 0.182 85 N C 1.730 177.261 175.510 0.036 0.000 1.018 85 N CA 0.745 53.804 53.050 0.015 0.000 0.876 85 N CB 0.104 38.641 38.487 0.083 0.000 0.972 85 N HN 0.157 nan 8.380 nan 0.000 0.434 86 I N 0.068 120.653 120.570 0.026 0.000 2.133 86 I HA -0.250 3.913 4.170 -0.012 0.000 0.238 86 I C 2.108 178.281 176.117 0.093 0.000 1.074 86 I CA 0.877 62.204 61.300 0.045 0.000 1.342 86 I CB -0.530 37.484 38.000 0.023 0.000 1.053 86 I HN 0.012 nan 8.210 nan 0.000 0.404 87 F N 1.254 121.182 119.950 -0.037 0.000 2.063 87 F HA -0.344 4.176 4.527 -0.011 0.000 0.298 87 F C 2.313 178.145 175.800 0.052 0.000 1.105 87 F CA 1.915 59.930 58.000 0.025 0.000 1.215 87 F CB -0.503 38.513 39.000 0.027 0.000 0.972 87 F HN -0.036 nan 8.300 nan 0.000 0.483 88 L N 0.500 121.839 121.223 0.193 0.000 2.013 88 L HA -0.270 4.063 4.340 -0.012 0.000 0.212 88 L C 2.368 179.255 176.870 0.029 0.000 1.073 88 L CA 1.922 56.813 54.840 0.086 0.000 0.753 88 L CB -1.109 40.948 42.059 -0.003 0.000 0.890 88 L HN 0.227 nan 8.230 nan 0.000 0.432 89 Q N -1.186 118.630 119.800 0.026 0.000 2.119 89 Q HA -0.116 4.217 4.340 -0.012 0.000 0.201 89 Q C 2.145 178.145 176.000 0.001 0.000 0.972 89 Q CA 1.917 57.725 55.803 0.008 0.000 0.847 89 Q CB -0.874 27.875 28.738 0.018 0.000 0.903 89 Q HN 0.541 nan 8.270 nan 0.000 0.433 90 T N 1.585 116.132 114.554 -0.012 0.000 2.674 90 T HA -0.115 4.228 4.350 -0.012 0.000 0.265 90 T C 1.900 176.600 174.700 0.001 0.000 1.039 90 T CA 1.277 63.367 62.100 -0.017 0.000 1.150 90 T CB -0.094 68.738 68.868 -0.060 0.000 0.864 90 T HN 0.127 nan 8.240 nan 0.000 0.427 91 M N 0.832 120.396 119.600 -0.060 0.000 2.082 91 M HA -0.038 4.435 4.480 -0.012 0.000 0.258 91 M C 2.400 178.773 176.300 0.121 0.000 1.069 91 M CA 1.471 56.795 55.300 0.039 0.000 1.102 91 M CB -1.410 31.152 32.600 -0.063 0.000 1.336 91 M HN 0.278 nan 8.290 nan 0.000 0.404 92 I N -0.324 120.246 120.570 -0.002 0.000 2.208 92 I HA -0.344 3.818 4.170 -0.012 0.000 0.245 92 I C 2.616 178.777 176.117 0.072 0.000 1.097 92 I CA 1.390 62.673 61.300 -0.028 0.000 1.363 92 I CB -0.534 37.401 38.000 -0.108 0.000 1.051 92 I HN 0.372 nan 8.210 nan 0.000 0.413 93 K N 1.259 121.704 120.400 0.075 0.000 2.026 93 K HA -0.154 4.159 4.320 -0.012 0.000 0.208 93 K C 2.202 178.892 176.600 0.149 0.000 1.048 93 K CA 1.250 57.595 56.287 0.097 0.000 0.929 93 K CB -0.046 32.514 32.500 0.099 0.000 0.713 93 K HN 0.237 nan 8.250 nan 0.000 0.439 94 L N -0.027 121.308 121.223 0.186 0.000 2.012 94 L HA -0.207 4.126 4.340 -0.012 0.000 0.210 94 L C 2.374 179.312 176.870 0.113 0.000 1.073 94 L CA 1.346 56.289 54.840 0.172 0.000 0.748 94 L CB -0.548 41.613 42.059 0.170 0.000 0.891 94 L HN 0.150 nan 8.230 nan 0.000 0.431 95 F N 0.467 120.405 119.950 -0.019 0.000 2.161 95 F HA -0.217 4.304 4.527 -0.010 0.000 0.300 95 F C 2.530 178.317 175.800 -0.023 0.000 1.089 95 F CA 1.261 59.238 58.000 -0.037 0.000 1.282 95 F CB -0.655 38.318 39.000 -0.046 0.000 1.010 95 F HN 0.166 nan 8.300 nan 0.000 0.485 96 N N -0.090 118.708 118.700 0.163 0.000 2.244 96 N HA -0.155 4.578 4.740 -0.012 0.000 0.183 96 N C 2.073 177.619 175.510 0.059 0.000 1.016 96 N CA 0.807 53.907 53.050 0.083 0.000 0.866 96 N CB -0.301 38.218 38.487 0.053 0.000 0.980 96 N HN 0.289 nan 8.380 nan 0.000 0.430 97 R N 0.978 121.515 120.500 0.061 0.000 2.066 97 R HA 0.070 4.403 4.340 -0.012 0.000 0.232 97 R C 2.260 178.615 176.300 0.093 0.000 1.131 97 R CA 0.727 56.862 56.100 0.058 0.000 0.955 97 R CB -0.214 30.115 30.300 0.048 0.000 0.851 97 R HN 0.090 nan 8.270 nan 0.000 0.432 98 I N 1.250 121.815 120.570 -0.007 0.000 2.151 98 I HA -0.336 3.827 4.170 -0.012 0.000 0.243 98 I C 2.479 178.640 176.117 0.073 0.000 1.080 98 I CA 1.678 62.935 61.300 -0.072 0.000 1.339 98 I CB -0.328 37.507 38.000 -0.275 0.000 1.039 98 I HN 0.256 nan 8.210 nan 0.000 0.409 99 K N 1.104 121.528 120.400 0.041 0.000 2.504 99 K HA -0.104 4.209 4.320 -0.012 0.000 0.195 99 K C 1.940 178.573 176.600 0.056 0.000 1.036 99 K CA 1.201 57.517 56.287 0.049 0.000 0.984 99 K CB -0.002 32.521 32.500 0.040 0.000 0.788 99 K HN 0.394 nan 8.250 nan 0.000 0.488 100 S N -0.289 115.458 115.700 0.079 0.000 2.555 100 S HA 0.005 4.468 4.470 -0.012 0.000 0.230 100 S C 0.327 174.907 174.600 -0.035 0.000 0.978 100 S CA 0.262 58.478 58.200 0.027 0.000 0.934 100 S CB 0.041 63.259 63.200 0.030 0.000 0.766 100 S HN 0.075 nan 8.310 nan 0.000 0.533 101 K N 0.974 121.362 120.400 -0.021 0.000 2.375 101 K HA 0.557 4.870 4.320 -0.012 0.000 0.249 101 K C -2.503 174.083 176.600 -0.023 0.000 0.942 101 K CA -2.503 53.697 56.287 -0.144 0.000 0.806 101 K CB 1.788 33.960 32.500 -0.547 0.000 1.227 101 K HN -0.287 nan 8.250 nan 0.000 0.430 102 P HA -0.137 nan 4.420 nan 0.000 0.220 102 P C 0.870 178.206 177.300 0.061 0.000 1.148 102 P CA 0.514 63.617 63.100 0.006 0.000 0.803 102 P CB 0.261 31.951 31.700 -0.016 0.000 0.782 103 L N -0.213 121.055 121.223 0.076 0.000 2.027 103 L HA 0.014 4.347 4.340 -0.012 0.000 0.206 103 L C 2.197 179.228 176.870 0.268 0.000 1.074 103 L CA 2.352 57.302 54.840 0.184 0.000 0.745 103 L CB -1.606 40.562 42.059 0.180 0.000 0.898 103 L HN -0.050 nan 8.230 nan 0.000 0.433 104 G N -1.542 107.425 108.800 0.279 0.000 2.403 104 G HA2 -0.234 3.719 3.960 -0.012 0.000 0.216 104 G HA3 -0.234 3.719 3.960 -0.012 0.000 0.216 104 G C 1.502 176.417 174.900 0.025 0.000 1.154 104 G CA 0.596 45.785 45.100 0.149 0.000 0.784 104 G HN 0.503 nan 8.290 nan 0.000 0.538 105 E N 0.195 120.431 120.200 0.060 0.000 2.077 105 E HA -0.133 4.210 4.350 -0.012 0.000 0.193 105 E C 2.307 178.911 176.600 0.007 0.000 0.989 105 E CA 1.028 57.440 56.400 0.020 0.000 0.800 105 E CB -0.091 29.625 29.700 0.027 0.000 0.746 105 E HN 0.427 nan 8.360 nan 0.000 0.452 106 K N 0.491 120.928 120.400 0.061 0.000 2.148 106 K HA -0.113 4.200 4.320 -0.012 0.000 0.204 106 K C 2.240 178.835 176.600 -0.009 0.000 1.050 106 K CA 0.589 56.938 56.287 0.102 0.000 0.942 106 K CB -0.046 32.591 32.500 0.229 0.000 0.724 106 K HN 0.197 nan 8.250 nan 0.000 0.446 107 L N 0.963 122.044 121.223 -0.236 0.000 2.005 107 L HA -0.196 4.137 4.340 -0.012 0.000 0.207 107 L C 2.171 178.791 176.870 -0.417 0.000 1.072 107 L CA 1.318 55.673 54.840 -0.809 0.000 0.744 107 L CB -0.284 41.295 42.059 -0.800 0.000 0.895 107 L HN 0.280 nan 8.230 nan 0.000 0.433 108 L N -0.114 120.960 121.223 -0.247 0.000 2.012 108 L HA -0.295 4.038 4.340 -0.012 0.000 0.210 108 L C 2.603 179.426 176.870 -0.079 0.000 1.073 108 L CA 1.765 56.522 54.840 -0.140 0.000 0.748 108 L CB -0.583 41.431 42.059 -0.075 0.000 0.891 108 L HN 0.418 nan 8.230 nan 0.000 0.431 109 E N 0.144 120.310 120.200 -0.057 0.000 2.058 109 E HA -0.276 4.067 4.350 -0.012 0.000 0.194 109 E C 2.340 178.932 176.600 -0.014 0.000 0.997 109 E CA 1.455 57.844 56.400 -0.019 0.000 0.801 109 E CB -0.048 29.654 29.700 0.003 0.000 0.746 109 E HN 0.425 nan 8.360 nan 0.000 0.450 110 M N 0.134 119.712 119.600 -0.037 0.000 2.229 110 M HA -0.120 4.353 4.480 -0.012 0.000 0.264 110 M C 2.240 178.565 176.300 0.042 0.000 1.063 110 M CA 0.998 56.304 55.300 0.011 0.000 1.114 110 M CB -0.105 32.479 32.600 -0.026 0.000 1.387 110 M HN 0.243 nan 8.290 nan 0.000 0.420 111 I N 0.085 120.632 120.570 -0.037 0.000 2.252 111 I HA -0.282 3.881 4.170 -0.012 0.000 0.245 111 I C 2.173 178.307 176.117 0.028 0.000 1.102 111 I CA 1.227 62.526 61.300 -0.001 0.000 1.385 111 I CB -0.229 37.739 38.000 -0.052 0.000 1.064 111 I HN 0.212 nan 8.210 nan 0.000 0.414 112 I N 1.041 121.619 120.570 0.014 0.000 2.286 112 I HA -0.276 3.887 4.170 -0.012 0.000 0.248 112 I C 1.660 177.780 176.117 0.005 0.000 1.115 112 I CA 1.257 62.568 61.300 0.017 0.000 1.392 112 I CB -0.381 37.624 38.000 0.009 0.000 1.065 112 I HN 0.318 nan 8.210 nan 0.000 0.418 113 N N 0.820 119.521 118.700 0.001 0.000 2.398 113 N HA 0.020 4.753 4.740 -0.012 0.000 0.188 113 N C 1.288 176.760 175.510 -0.064 0.000 1.122 113 N CA 0.483 53.516 53.050 -0.028 0.000 0.866 113 N CB 0.029 38.506 38.487 -0.017 0.000 0.970 113 N HN 0.253 nan 8.380 nan 0.000 0.462 114 G N 2.140 110.916 108.800 -0.039 0.000 3.455 114 G HA2 0.202 4.155 3.960 -0.012 0.000 0.250 114 G HA3 0.202 4.155 3.960 -0.012 0.000 0.250 114 G C 0.641 175.433 174.900 -0.180 0.000 1.071 114 G CA -0.496 44.480 45.100 -0.207 0.000 1.812 114 G HN 0.340 nan 8.290 nan 0.000 0.643 115 I N -1.460 119.039 120.570 -0.119 0.000 2.845 115 I HA 0.216 4.379 4.170 -0.012 0.000 0.296 115 I C -2.373 173.781 176.117 0.063 0.000 1.216 115 I CA -1.684 59.596 61.300 -0.033 0.000 1.438 115 I CB 0.395 38.350 38.000 -0.075 0.000 1.342 115 I HN -0.065 nan 8.210 nan 0.000 0.577 116 P HA 0.048 nan 4.420 nan 0.000 0.271 116 P C -0.911 176.465 177.300 0.127 0.000 1.218 116 P CA 0.057 63.218 63.100 0.101 0.000 0.780 116 P CB 0.297 32.052 31.700 0.092 0.000 0.901 117 Y N 2.525 122.778 120.300 -0.078 0.000 2.578 117 Y HA 0.045 4.588 4.550 -0.012 0.000 0.339 117 Y C 0.495 176.288 175.900 -0.178 0.000 1.231 117 Y CA 0.197 58.041 58.100 -0.427 0.000 1.461 117 Y CB 0.149 38.471 38.460 -0.230 0.000 1.323 117 Y HN 0.175 nan 8.280 nan 0.000 0.590 118 L N 6.846 127.734 121.223 -0.559 0.000 2.376 118 L HA 0.335 4.668 4.340 -0.012 0.000 0.250 118 L C 0.636 177.608 176.870 0.169 0.000 1.335 118 L CA 0.437 55.120 54.840 -0.263 0.000 1.214 118 L CB -1.495 40.114 42.059 -0.749 0.000 1.395 118 L HN 0.933 nan 8.230 nan 0.000 0.424 119 G N 1.275 110.243 108.800 0.280 0.000 2.369 119 G HA2 0.176 4.128 3.960 -0.012 0.000 0.295 119 G HA3 0.176 4.128 3.960 -0.012 0.000 0.295 119 G C -1.949 172.960 174.900 0.015 0.000 1.298 119 G CA -0.285 44.950 45.100 0.224 0.000 0.940 119 G HN 0.445 nan 8.290 nan 0.000 0.536 120 D N -2.545 117.680 120.400 -0.292 0.000 2.867 120 D HA 0.470 5.103 4.640 -0.012 0.000 0.308 120 D C 1.483 177.241 176.300 -0.904 0.000 1.202 120 D CA -0.075 53.284 54.000 -1.068 0.000 1.035 120 D CB 0.075 40.500 40.800 -0.625 0.000 1.427 120 D HN 0.763 nan 8.370 nan 0.000 0.570 121 R N -0.133 119.849 120.500 -0.864 0.000 2.159 121 R HA -0.010 4.323 4.340 -0.012 0.000 0.237 121 R C 1.463 177.688 176.300 -0.126 0.000 1.131 121 R CA 1.148 57.105 56.100 -0.238 0.000 0.982 121 R CB -0.400 29.797 30.300 -0.171 0.000 0.868 121 R HN 0.266 nan 8.270 nan 0.000 0.453 122 R N 0.854 121.264 120.500 -0.151 0.000 2.316 122 R HA 0.112 4.445 4.340 -0.012 0.000 0.202 122 R C -0.146 176.134 176.300 -0.034 0.000 1.029 122 R CA 0.320 56.377 56.100 -0.072 0.000 1.018 122 R CB 0.254 30.516 30.300 -0.064 0.000 0.888 122 R HN 0.032 nan 8.270 nan 0.000 0.471 123 V N 2.844 122.743 119.914 -0.025 0.000 2.465 123 V HA 0.186 4.299 4.120 -0.012 0.000 0.279 123 V C -2.080 174.047 176.094 0.055 0.000 1.045 123 V CA -2.264 60.060 62.300 0.039 0.000 0.938 123 V CB 1.340 33.223 31.823 0.100 0.000 0.986 123 V HN -0.033 nan 8.190 nan 0.000 0.467 124 P HA 0.122 nan 4.420 nan 0.000 0.266 124 P C 1.090 178.412 177.300 0.036 0.000 1.195 124 P CA -0.004 63.114 63.100 0.029 0.000 0.768 124 P CB 0.499 32.210 31.700 0.019 0.000 0.838 125 L N 1.894 123.124 121.223 0.011 0.000 2.081 125 L HA -0.222 4.111 4.340 -0.012 0.000 0.212 125 L C 1.342 178.195 176.870 -0.028 0.000 1.080 125 L CA 1.778 56.614 54.840 -0.007 0.000 0.754 125 L CB -0.748 41.289 42.059 -0.037 0.000 0.893 125 L HN 0.424 nan 8.230 nan 0.000 0.433 126 E N -0.380 119.799 120.200 -0.036 0.000 2.494 126 E HA 0.066 4.409 4.350 -0.012 0.000 0.193 126 E C -0.050 176.507 176.600 -0.071 0.000 1.074 126 E CA 0.195 56.555 56.400 -0.067 0.000 0.867 126 E CB 0.084 29.753 29.700 -0.052 0.000 0.924 126 E HN 0.477 nan 8.360 nan 0.000 0.502 127 E N -0.295 119.891 120.200 -0.023 0.000 2.320 127 E HA 0.450 4.793 4.350 -0.012 0.000 0.264 127 E C -0.912 175.767 176.600 0.130 0.000 0.923 127 E CA -0.757 55.659 56.400 0.026 0.000 0.796 127 E CB 1.676 31.417 29.700 0.069 0.000 1.262 127 E HN 0.016 nan 8.360 nan 0.000 0.428 128 F N 1.947 121.942 119.950 0.075 0.000 2.496 128 F HA 0.297 4.817 4.527 -0.012 0.000 0.341 128 F C -0.062 175.769 175.800 0.051 0.000 1.134 128 F CA -0.896 57.142 58.000 0.064 0.000 0.968 128 F CB 1.335 40.341 39.000 0.011 0.000 1.205 128 F HN 0.271 nan 8.300 nan 0.000 0.436 129 N N 1.969 120.828 118.700 0.265 0.000 2.372 129 N HA 0.199 4.932 4.740 -0.012 0.000 0.291 129 N C 0.309 175.877 175.510 0.096 0.000 1.024 129 N CA -0.125 53.010 53.050 0.142 0.000 0.873 129 N CB 1.962 40.514 38.487 0.109 0.000 1.206 129 N HN 0.642 nan 8.380 nan 0.000 0.486 130 T N -0.953 113.644 114.554 0.072 0.000 3.044 130 T HA 0.159 4.502 4.350 -0.012 0.000 0.260 130 T C 0.562 175.293 174.700 0.051 0.000 1.019 130 T CA -0.182 61.968 62.100 0.084 0.000 0.921 130 T CB -0.414 68.503 68.868 0.082 0.000 1.053 130 T HN 0.526 nan 8.240 nan 0.000 0.533 131 N N 2.024 120.745 118.700 0.035 0.000 2.802 131 N HA 0.274 5.007 4.740 -0.012 0.000 0.288 131 N C -0.328 175.193 175.510 0.018 0.000 1.268 131 N CA -0.262 52.798 53.050 0.017 0.000 1.035 131 N CB -0.032 38.463 38.487 0.013 0.000 1.353 131 N HN 0.687 nan 8.380 nan 0.000 0.522 132 I N -3.665 116.920 120.570 0.025 0.000 2.722 132 I HA 0.431 4.594 4.170 -0.012 0.000 0.295 132 I C 1.021 177.148 176.117 0.017 0.000 1.161 132 I CA -1.051 60.259 61.300 0.017 0.000 1.032 132 I CB 1.549 39.556 38.000 0.011 0.000 1.244 132 I HN -0.246 nan 8.210 nan 0.000 0.421 133 A N 3.768 126.592 122.820 0.007 0.000 2.023 133 A HA -0.261 4.052 4.320 -0.012 0.000 0.223 133 A C 2.123 179.701 177.584 -0.009 0.000 1.180 133 A CA 2.877 54.909 52.037 -0.007 0.000 0.659 133 A CB -1.050 17.952 19.000 0.004 0.000 0.817 133 A HN 1.080 nan 8.150 nan 0.000 0.466 134 S N -1.851 113.857 115.700 0.013 0.000 2.593 134 S HA 0.215 4.678 4.470 -0.012 0.000 0.217 134 S C 1.178 175.816 174.600 0.062 0.000 0.966 134 S CA 0.784 59.002 58.200 0.030 0.000 0.914 134 S CB 0.255 63.477 63.200 0.038 0.000 0.776 134 S HN 0.265 nan 8.310 nan 0.000 0.523 135 V N 1.133 121.094 119.914 0.078 0.000 3.307 135 V HA 0.283 4.396 4.120 -0.012 0.000 0.244 135 V C 1.060 177.283 176.094 0.215 0.000 1.196 135 V CA 1.131 63.517 62.300 0.143 0.000 1.132 135 V CB 0.276 32.186 31.823 0.146 0.000 0.875 135 V HN 0.812 nan 8.190 nan 0.000 0.468 136 T N -1.040 113.581 114.554 0.111 0.000 2.816 136 T HA 0.719 5.062 4.350 -0.012 0.000 0.299 136 T C -1.107 173.583 174.700 -0.016 0.000 1.230 136 T CA -0.261 61.875 62.100 0.059 0.000 1.007 136 T CB 2.138 70.994 68.868 -0.020 0.000 1.289 136 T HN 0.433 nan 8.240 nan 0.000 0.508 137 V N -0.697 119.180 119.914 -0.061 0.000 2.876 137 V HA 0.706 4.819 4.120 -0.012 0.000 0.312 137 V C -0.857 175.177 176.094 -0.099 0.000 1.085 137 V CA -1.213 61.028 62.300 -0.098 0.000 0.945 137 V CB 1.928 33.657 31.823 -0.156 0.000 1.017 137 V HN 0.953 nan 8.190 nan 0.000 0.428 138 N N 2.582 121.240 118.700 -0.070 0.000 2.514 138 N HA 0.325 5.058 4.740 -0.012 0.000 0.277 138 N C -0.644 174.911 175.510 0.076 0.000 1.126 138 N CA -0.237 52.814 53.050 0.001 0.000 0.978 138 N CB 1.877 40.399 38.487 0.060 0.000 1.106 138 N HN 0.851 nan 8.380 nan 0.000 0.461 139 K N 1.577 122.007 120.400 0.050 0.000 2.164 139 K HA 0.279 4.592 4.320 -0.012 0.000 0.258 139 K C -0.692 175.913 176.600 0.009 0.000 0.951 139 K CA -0.736 55.566 56.287 0.025 0.000 0.844 139 K CB 0.940 33.398 32.500 -0.070 0.000 1.099 139 K HN 0.209 nan 8.250 nan 0.000 0.435 140 L N 7.096 128.227 121.223 -0.154 0.000 2.387 140 L HA 0.197 4.530 4.340 -0.012 0.000 0.267 140 L C 0.624 177.347 176.870 -0.246 0.000 1.197 140 L CA 0.439 55.024 54.840 -0.424 0.000 1.070 140 L CB -0.438 41.072 42.059 -0.913 0.000 1.349 140 L HN 0.827 nan 8.230 nan 0.000 0.422 141 I N 0.658 121.135 120.570 -0.155 0.000 2.286 141 I HA -0.164 3.998 4.170 -0.012 0.000 0.248 141 I C 1.320 177.369 176.117 -0.112 0.000 1.115 141 I CA 0.570 61.804 61.300 -0.109 0.000 1.392 141 I CB -0.274 37.681 38.000 -0.074 0.000 1.065 141 I HN 0.750 nan 8.210 nan 0.000 0.418 142 S N 1.908 117.530 115.700 -0.130 0.000 2.568 142 S HA 0.061 4.524 4.470 -0.012 0.000 0.282 142 S C 0.341 174.870 174.600 -0.118 0.000 1.338 142 S CA -0.778 57.355 58.200 -0.111 0.000 1.045 142 S CB 0.293 63.428 63.200 -0.109 0.000 0.873 142 S HN 0.213 nan 8.310 nan 0.000 0.516 143 N N 3.023 121.671 118.700 -0.087 0.000 2.207 143 N HA 0.088 4.821 4.740 -0.012 0.000 0.223 143 N C -1.452 174.006 175.510 -0.087 0.000 1.339 143 N CA -1.022 51.981 53.050 -0.078 0.000 0.889 143 N CB -0.434 38.020 38.487 -0.056 0.000 1.128 143 N HN 0.554 nan 8.380 nan 0.000 0.456 144 P HA -0.007 nan 4.420 nan 0.000 0.237 144 P C 0.404 177.669 177.300 -0.058 0.000 1.178 144 P CA 0.670 63.727 63.100 -0.071 0.000 0.766 144 P CB -0.105 31.562 31.700 -0.056 0.000 0.876 145 G N 0.998 109.766 108.800 -0.052 0.000 2.985 145 G HA2 0.085 4.038 3.960 -0.012 0.000 0.282 145 G HA3 0.085 4.038 3.960 -0.012 0.000 0.282 145 G C 0.252 175.126 174.900 -0.044 0.000 0.791 145 G CA -0.177 44.898 45.100 -0.041 0.000 1.934 145 G HN 0.230 nan 8.290 nan 0.000 0.563 146 E N -0.008 120.165 120.200 -0.046 0.000 3.657 146 E HA -0.335 4.008 4.350 -0.012 0.000 0.292 146 E C 0.461 177.033 176.600 -0.046 0.000 1.536 146 E CA 1.604 57.979 56.400 -0.042 0.000 2.225 146 E CB -0.395 29.288 29.700 -0.029 0.000 1.996 146 E HN 0.852 nan 8.360 nan 0.000 0.444 147 V N 0.321 120.215 119.914 -0.034 0.000 5.791 147 V HA -0.254 3.859 4.120 -0.012 0.000 0.241 147 V C 0.438 176.506 176.094 -0.044 0.000 0.700 147 V CA 1.641 63.923 62.300 -0.031 0.000 0.848 147 V CB -1.416 30.389 31.823 -0.029 0.000 0.947 147 V HN 0.535 nan 8.190 nan 0.000 0.423 148 E N 5.723 125.901 120.200 -0.037 0.000 2.415 148 E HA 0.270 4.613 4.350 -0.012 0.000 0.263 148 E C 0.264 176.840 176.600 -0.041 0.000 0.995 148 E CA -0.352 56.019 56.400 -0.049 0.000 0.915 148 E CB 0.555 30.255 29.700 0.000 0.000 0.951 148 E HN 0.637 nan 8.360 nan 0.000 0.449 149 R N 3.693 124.151 120.500 -0.069 0.000 2.628 149 R HA 0.408 4.741 4.340 -0.012 0.000 0.288 149 R C -0.923 175.340 176.300 -0.061 0.000 0.980 149 R CA -0.904 55.165 56.100 -0.051 0.000 0.891 149 R CB 2.038 32.304 30.300 -0.056 0.000 1.188 149 R HN 0.589 nan 8.270 nan 0.000 0.450 150 K N 0.903 121.288 120.400 -0.024 0.000 2.532 150 K HA 0.542 4.855 4.320 -0.012 0.000 0.265 150 K C -1.388 175.202 176.600 -0.016 0.000 0.948 150 K CA -1.217 55.066 56.287 -0.007 0.000 0.842 150 K CB 2.373 34.921 32.500 0.081 0.000 1.392 150 K HN 0.179 nan 8.250 nan 0.000 0.436 151 K N 0.788 121.173 120.400 -0.026 0.000 2.345 151 K HA 0.420 4.733 4.320 -0.012 0.000 0.255 151 K C -0.738 175.823 176.600 -0.065 0.000 0.934 151 K CA -0.351 55.906 56.287 -0.049 0.000 0.801 151 K CB 1.835 34.301 32.500 -0.056 0.000 1.137 151 K HN 0.823 nan 8.250 nan 0.000 0.424 152 G N 4.819 113.563 108.800 -0.094 0.000 2.370 152 G HA2 0.534 4.487 3.960 -0.012 0.000 0.272 152 G HA3 0.534 4.487 3.960 -0.012 0.000 0.272 152 G C -0.237 174.535 174.900 -0.213 0.000 1.208 152 G CA -0.560 44.463 45.100 -0.129 0.000 0.856 152 G HN 0.723 nan 8.290 nan 0.000 0.500 153 I N -0.842 119.610 120.570 -0.197 0.000 2.828 153 I HA 0.629 4.792 4.170 -0.012 0.000 0.302 153 I C -0.868 175.176 176.117 -0.123 0.000 1.101 153 I CA -1.503 59.664 61.300 -0.221 0.000 1.031 153 I CB 2.286 40.235 38.000 -0.085 0.000 1.231 153 I HN 0.312 nan 8.210 nan 0.000 0.427 154 F N 2.920 122.901 119.950 0.051 0.000 2.443 154 F HA 0.674 5.194 4.527 -0.012 0.000 0.353 154 F C 0.827 176.698 175.800 0.118 0.000 1.101 154 F CA -0.236 57.806 58.000 0.069 0.000 1.226 154 F CB 1.436 40.488 39.000 0.086 0.000 1.140 154 F HN 0.735 nan 8.300 nan 0.000 0.557 155 A N 2.687 125.701 122.820 0.322 0.000 2.593 155 A HA 0.590 4.903 4.320 -0.012 0.000 0.290 155 A C -0.538 177.175 177.584 0.214 0.000 1.126 155 A CA -0.721 51.489 52.037 0.289 0.000 0.695 155 A CB 1.605 20.724 19.000 0.197 0.000 1.290 155 A HN 0.660 nan 8.150 nan 0.000 0.414 156 N N -1.511 117.317 118.700 0.213 0.000 2.529 156 N HA 0.321 5.053 4.740 -0.012 0.000 0.231 156 N C -0.740 174.855 175.510 0.143 0.000 1.072 156 N CA 0.543 53.681 53.050 0.146 0.000 0.854 156 N CB 0.684 39.240 38.487 0.115 0.000 1.465 156 N HN 0.581 nan 8.380 nan 0.000 0.452 157 L N 0.499 121.832 121.223 0.183 0.000 2.472 157 L HA 0.606 4.939 4.340 -0.012 0.000 0.260 157 L C -1.902 175.095 176.870 0.212 0.000 0.963 157 L CA -0.510 54.431 54.840 0.169 0.000 0.829 157 L CB 1.995 44.143 42.059 0.147 0.000 1.348 157 L HN -0.063 nan 8.230 nan 0.000 0.408 158 I N 5.866 126.544 120.570 0.181 0.000 2.439 158 I HA 0.411 4.574 4.170 -0.012 0.000 0.283 158 I C -0.798 175.429 176.117 0.184 0.000 1.023 158 I CA -0.380 61.006 61.300 0.143 0.000 1.100 158 I CB 1.643 39.677 38.000 0.056 0.000 1.238 158 I HN 0.481 nan 8.210 nan 0.000 0.445 159 I N 6.214 126.884 120.570 0.166 0.000 2.304 159 I HA 0.341 4.504 4.170 -0.012 0.000 0.291 159 I C -0.396 175.889 176.117 0.279 0.000 1.018 159 I CA -0.209 61.261 61.300 0.282 0.000 1.260 159 I CB 0.533 38.706 38.000 0.289 0.000 1.390 159 I HN 0.329 nan 8.210 nan 0.000 0.475 160 F N 3.193 123.353 119.950 0.350 0.000 2.461 160 F HA 0.640 5.160 4.527 -0.012 0.000 0.337 160 F C 1.319 177.341 175.800 0.371 0.000 1.079 160 F CA -0.283 57.924 58.000 0.344 0.000 1.032 160 F CB 0.553 39.789 39.000 0.393 0.000 1.327 160 F HN 0.390 nan 8.300 nan 0.000 0.491 161 G N -0.066 108.981 108.800 0.413 0.000 2.516 161 G HA2 0.411 4.364 3.960 -0.012 0.000 0.276 161 G HA3 0.411 4.364 3.960 -0.012 0.000 0.276 161 G C -2.640 172.392 174.900 0.220 0.000 1.390 161 G CA -1.091 44.084 45.100 0.125 0.000 1.050 161 G HN 0.363 nan 8.290 nan 0.000 0.519 162 P HA 0.260 nan 4.420 nan 0.000 0.276 162 P C 0.330 177.576 177.300 -0.091 0.000 1.252 162 P CA -0.024 63.012 63.100 -0.107 0.000 0.802 162 P CB 1.440 32.915 31.700 -0.374 0.000 1.035 163 G N 0.523 109.191 108.800 -0.221 0.000 2.714 163 G HA2 0.278 4.231 3.960 -0.012 0.000 0.197 163 G HA3 0.278 4.231 3.960 -0.012 0.000 0.197 163 G C -1.721 172.634 174.900 -0.908 0.000 1.449 163 G CA -0.914 43.907 45.100 -0.465 0.000 1.065 163 G HN 0.231 nan 8.290 nan 0.000 0.575 164 P HA -0.017 nan 4.420 nan 0.000 0.215 164 P C 0.485 177.253 177.300 -0.886 0.000 1.157 164 P CA 0.665 63.080 63.100 -1.142 0.000 0.868 164 P CB 0.065 31.184 31.700 -0.968 0.000 0.788 165 V N 1.244 120.693 119.914 -0.775 0.000 2.368 165 V HA 0.052 4.165 4.120 -0.012 0.000 0.266 165 V C 1.732 177.533 176.094 -0.489 0.000 1.045 165 V CA 0.124 62.010 62.300 -0.690 0.000 0.899 165 V CB 0.299 31.857 31.823 -0.442 0.000 1.006 165 V HN 0.031 nan 8.190 nan 0.000 0.470 166 L N 3.963 124.892 121.223 -0.489 0.000 2.083 166 L HA -0.121 4.212 4.340 -0.012 0.000 0.209 166 L C 2.130 178.784 176.870 -0.360 0.000 1.083 166 L CA 1.313 55.839 54.840 -0.522 0.000 0.752 166 L CB -0.328 41.257 42.059 -0.789 0.000 0.899 166 L HN 0.892 nan 8.230 nan 0.000 0.433 167 N N 0.203 118.779 118.700 -0.205 0.000 2.413 167 N HA -0.123 4.610 4.740 -0.012 0.000 0.207 167 N C 0.298 175.757 175.510 -0.084 0.000 1.206 167 N CA 0.275 53.262 53.050 -0.104 0.000 0.832 167 N CB 0.032 38.499 38.487 -0.033 0.000 1.037 167 N HN 0.438 nan 8.380 nan 0.000 0.467 168 E N 1.101 121.226 120.200 -0.125 0.000 3.170 168 E HA 0.137 4.480 4.350 -0.012 0.000 0.212 168 E C -0.796 175.775 176.600 -0.050 0.000 1.143 168 E CA -0.549 55.803 56.400 -0.081 0.000 1.139 168 E CB 0.029 29.664 29.700 -0.108 0.000 1.346 168 E HN 0.209 nan 8.360 nan 0.000 0.432 169 N N 2.510 121.215 118.700 0.007 0.000 2.492 169 N HA 0.041 4.774 4.740 -0.012 0.000 0.262 169 N C -0.287 175.271 175.510 0.080 0.000 1.202 169 N CA 0.606 53.717 53.050 0.102 0.000 0.926 169 N CB 1.273 39.917 38.487 0.262 0.000 1.078 169 N HN 0.513 nan 8.380 nan 0.000 0.454 170 E N 0.335 120.574 120.200 0.064 0.000 2.392 170 E HA 0.273 4.616 4.350 -0.012 0.000 0.279 170 E C -1.448 175.158 176.600 0.010 0.000 0.964 170 E CA -0.554 55.856 56.400 0.017 0.000 0.777 170 E CB 1.596 31.274 29.700 -0.037 0.000 1.249 170 E HN 0.294 nan 8.360 nan 0.000 0.449 171 T N 3.099 117.646 114.554 -0.012 0.000 2.829 171 T HA 0.562 4.905 4.350 -0.012 0.000 0.282 171 T C -0.435 174.241 174.700 -0.039 0.000 0.990 171 T CA -0.295 61.806 62.100 0.001 0.000 1.028 171 T CB 0.333 69.218 68.868 0.028 0.000 0.951 171 T HN 0.285 nan 8.240 nan 0.000 0.460 172 I N 3.718 124.291 120.570 0.006 0.000 2.545 172 I HA 0.403 4.566 4.170 -0.012 0.000 0.292 172 I C -0.522 175.641 176.117 0.077 0.000 1.040 172 I CA -0.942 60.380 61.300 0.038 0.000 1.068 172 I CB 2.115 40.180 38.000 0.108 0.000 1.251 172 I HN 0.589 nan 8.210 nan 0.000 0.424 173 D N 5.677 126.122 120.400 0.075 0.000 2.392 173 D HA 0.553 5.186 4.640 -0.012 0.000 0.246 173 D C -0.500 176.027 176.300 0.378 0.000 1.013 173 D CA -0.563 53.526 54.000 0.148 0.000 0.993 173 D CB 1.635 42.473 40.800 0.063 0.000 1.219 173 D HN 0.265 nan 8.370 nan 0.000 0.538 174 I N 0.190 121.002 120.570 0.403 0.000 2.315 174 I HA 0.488 4.651 4.170 -0.012 0.000 0.291 174 I C 0.739 177.093 176.117 0.394 0.000 1.006 174 I CA -0.382 61.181 61.300 0.438 0.000 1.265 174 I CB 1.471 39.594 38.000 0.206 0.000 1.387 174 I HN 0.446 nan 8.210 nan 0.000 0.475 175 G N 7.253 116.168 108.800 0.191 0.000 2.448 175 G HA2 0.745 4.698 3.960 -0.012 0.000 0.324 175 G HA3 0.745 4.698 3.960 -0.012 0.000 0.324 175 G C -0.864 173.873 174.900 -0.270 0.000 1.203 175 G CA -0.380 44.373 45.100 -0.577 0.000 0.954 175 G HN 0.355 nan 8.290 nan 0.000 0.480 176 I N 1.208 121.602 120.570 -0.293 0.000 2.478 176 I HA 0.271 4.434 4.170 -0.012 0.000 0.287 176 I C 0.288 176.294 176.117 -0.185 0.000 1.042 176 I CA -0.247 60.959 61.300 -0.157 0.000 1.067 176 I CB 1.477 39.424 38.000 -0.089 0.000 1.233 176 I HN 0.837 nan 8.210 nan 0.000 0.431 177 Q N 4.044 123.741 119.800 -0.172 0.000 2.494 177 Q HA -0.246 4.087 4.340 -0.012 0.000 0.266 177 Q C 0.061 175.838 176.000 -0.371 0.000 1.053 177 Q CA 0.609 56.294 55.803 -0.196 0.000 1.029 177 Q CB -0.936 27.735 28.738 -0.111 0.000 1.423 177 Q HN 0.799 nan 8.270 nan 0.000 0.516 178 N N -1.096 117.368 118.700 -0.393 0.000 2.741 178 N HA -0.177 4.556 4.740 -0.012 0.000 0.250 178 N C -0.994 174.155 175.510 -0.602 0.000 1.115 178 N CA 1.532 54.296 53.050 -0.478 0.000 0.724 178 N CB -1.227 37.103 38.487 -0.261 0.000 1.090 178 N HN 0.621 nan 8.380 nan 0.000 0.558 179 H N -0.906 117.880 119.070 -0.472 0.000 2.481 179 H HA 0.420 4.969 4.556 -0.012 0.000 0.333 179 H C -0.461 174.572 175.328 -0.492 0.000 1.066 179 H CA -0.533 55.331 56.048 -0.306 0.000 1.209 179 H CB 0.644 30.314 29.762 -0.154 0.000 1.445 179 H HN -0.077 nan 8.280 nan 0.000 0.488 180 F N 1.750 121.804 119.950 0.172 0.000 2.361 180 F HA 0.287 4.807 4.527 -0.011 0.000 0.364 180 F C 1.212 177.085 175.800 0.121 0.000 1.117 180 F CA -0.576 57.496 58.000 0.120 0.000 1.071 180 F CB 1.388 40.457 39.000 0.115 0.000 1.188 180 F HN 0.708 nan 8.300 nan 0.000 0.464 181 A N 1.773 124.703 122.820 0.182 0.000 1.917 181 A HA -0.183 4.130 4.320 -0.012 0.000 0.219 181 A C 2.164 179.937 177.584 0.316 0.000 1.182 181 A CA 2.113 54.238 52.037 0.148 0.000 0.633 181 A CB -0.737 18.257 19.000 -0.009 0.000 0.819 181 A HN 0.640 nan 8.150 nan 0.000 0.448 182 S N -0.849 115.028 115.700 0.295 0.000 2.595 182 S HA -0.016 4.447 4.470 -0.012 0.000 0.235 182 S C 1.370 176.125 174.600 0.258 0.000 0.974 182 S CA 0.983 59.339 58.200 0.261 0.000 0.942 182 S CB -0.215 63.108 63.200 0.205 0.000 0.766 182 S HN 0.642 nan 8.310 nan 0.000 0.536 183 R N -0.035 120.648 120.500 0.306 0.000 2.541 183 R HA 0.200 4.532 4.340 -0.012 0.000 0.332 183 R C 0.306 176.771 176.300 0.274 0.000 0.951 183 R CA 0.026 56.283 56.100 0.262 0.000 1.136 183 R CB 0.513 30.974 30.300 0.269 0.000 1.449 183 R HN 0.314 nan 8.270 nan 0.000 0.531 184 E N 0.362 120.766 120.200 0.340 0.000 2.569 184 E HA 0.196 4.539 4.350 -0.012 0.000 0.205 184 E C 0.521 177.252 176.600 0.219 0.000 1.006 184 E CA 0.232 56.831 56.400 0.331 0.000 0.985 184 E CB 1.318 31.291 29.700 0.456 0.000 1.060 184 E HN 0.406 nan 8.360 nan 0.000 0.460 185 G N 0.984 109.937 108.800 0.255 0.000 2.225 185 G HA2 -0.360 3.593 3.960 -0.012 0.000 0.254 185 G HA3 -0.360 3.593 3.960 -0.012 0.000 0.254 185 G C 0.694 175.596 174.900 0.003 0.000 0.988 185 G CA 0.433 45.636 45.100 0.172 0.000 0.625 185 G HN 0.316 nan 8.290 nan 0.000 0.527 186 F N 1.202 121.170 119.950 0.031 0.000 2.098 186 F HA 0.405 4.924 4.527 -0.012 0.000 0.294 186 F C 2.084 177.955 175.800 0.117 0.000 1.107 186 F CA 2.049 60.046 58.000 -0.005 0.000 1.234 186 F CB -0.589 38.387 39.000 -0.040 0.000 1.002 186 F HN 1.176 nan 8.300 nan 0.000 0.472 187 G N -0.842 108.169 108.800 0.353 0.000 2.662 187 G HA2 0.387 4.340 3.960 -0.012 0.000 0.686 187 G HA3 0.387 4.340 3.960 -0.012 0.000 0.686 187 G C -0.532 174.489 174.900 0.202 0.000 1.271 187 G CA -0.742 44.497 45.100 0.232 0.000 0.816 187 G HN 0.893 nan 8.290 nan 0.000 0.608 188 G N -1.057 107.835 108.800 0.154 0.000 2.601 188 G HA2 0.658 4.611 3.960 -0.012 0.000 0.291 188 G HA3 0.658 4.611 3.960 -0.012 0.000 0.291 188 G C -0.293 174.668 174.900 0.101 0.000 1.456 188 G CA -0.491 44.683 45.100 0.123 0.000 0.804 188 G HN 1.185 nan 8.290 nan 0.000 0.499 189 I N 1.843 122.460 120.570 0.077 0.000 2.821 189 I HA -0.016 4.147 4.170 -0.012 0.000 0.294 189 I C 0.439 176.587 176.117 0.052 0.000 1.210 189 I CA 0.410 61.748 61.300 0.062 0.000 1.430 189 I CB 0.401 38.417 38.000 0.027 0.000 1.356 189 I HN 0.164 nan 8.210 nan 0.000 0.563 190 M N 6.478 126.121 119.600 0.073 0.000 2.478 190 M HA 0.460 4.933 4.480 -0.012 0.000 0.327 190 M C -0.371 175.982 176.300 0.088 0.000 1.187 190 M CA -0.412 54.933 55.300 0.075 0.000 1.022 190 M CB 1.593 34.244 32.600 0.085 0.000 1.629 190 M HN 0.521 nan 8.290 nan 0.000 0.461 191 Q N 1.227 121.085 119.800 0.097 0.000 2.451 191 Q HA 0.803 5.136 4.340 -0.012 0.000 0.281 191 Q C -1.302 174.795 176.000 0.162 0.000 1.099 191 Q CA -0.703 55.205 55.803 0.176 0.000 0.806 191 Q CB 3.967 32.812 28.738 0.178 0.000 1.419 191 Q HN 0.707 nan 8.270 nan 0.000 0.427 192 M N 1.502 121.248 119.600 0.244 0.000 2.470 192 M HA 0.394 4.867 4.480 -0.012 0.000 0.285 192 M C -2.103 174.342 176.300 0.241 0.000 1.213 192 M CA -0.648 54.756 55.300 0.174 0.000 0.901 192 M CB 2.233 34.936 32.600 0.173 0.000 1.718 192 M HN 0.571 nan 8.290 nan 0.000 0.469 193 K N 3.014 123.477 120.400 0.105 0.000 2.367 193 K HA 0.551 4.864 4.320 -0.012 0.000 0.263 193 K C -1.958 174.808 176.600 0.277 0.000 1.000 193 K CA -0.495 55.878 56.287 0.143 0.000 0.891 193 K CB 1.647 34.062 32.500 -0.142 0.000 1.117 193 K HN 0.495 nan 8.250 nan 0.000 0.443 194 F N 2.719 122.796 119.950 0.211 0.000 2.551 194 F HA 0.482 5.002 4.527 -0.012 0.000 0.316 194 F C -1.440 174.533 175.800 0.288 0.000 1.089 194 F CA -1.260 56.863 58.000 0.204 0.000 0.915 194 F CB 1.876 41.007 39.000 0.217 0.000 1.186 194 F HN 0.772 nan 8.300 nan 0.000 0.456 195 C N 9.490 128.400 119.300 -0.650 0.000 2.455 195 C HA 0.476 4.929 4.460 -0.012 0.000 0.321 195 C C -1.608 172.938 174.990 -0.740 0.000 1.102 195 C CA -1.557 57.187 59.018 -0.457 0.000 1.413 195 C CB 0.491 27.960 27.740 -0.452 0.000 1.952 195 C HN 0.741 nan 8.230 nan 0.000 0.428 196 P HA -0.084 nan 4.420 nan 0.000 0.225 196 P C 1.046 178.321 177.300 -0.042 0.000 1.156 196 P CA 1.456 64.350 63.100 -0.343 0.000 0.787 196 P CB 0.273 31.903 31.700 -0.117 0.000 0.802 197 E N -0.055 120.214 120.200 0.115 0.000 2.122 197 E HA -0.117 4.225 4.350 -0.012 0.000 0.190 197 E C 0.504 177.247 176.600 0.238 0.000 0.977 197 E CA 0.536 57.065 56.400 0.215 0.000 0.820 197 E CB -1.017 28.892 29.700 0.349 0.000 0.770 197 E HN 0.438 nan 8.360 nan 0.000 0.462 198 Y N 2.450 122.708 120.300 -0.072 0.000 2.477 198 Y HA 0.257 4.799 4.550 -0.012 0.000 0.349 198 Y C 0.513 176.345 175.900 -0.114 0.000 0.977 198 Y CA -1.149 56.882 58.100 -0.115 0.000 1.214 198 Y CB 1.001 39.362 38.460 -0.166 0.000 1.124 198 Y HN -0.159 nan 8.280 nan 0.000 0.521 199 V N 0.486 120.420 119.914 0.033 0.000 2.769 199 V HA 0.639 4.751 4.120 -0.012 0.000 0.312 199 V C 0.153 176.270 176.094 0.038 0.000 1.058 199 V CA -1.073 61.263 62.300 0.060 0.000 0.952 199 V CB 1.541 33.443 31.823 0.131 0.000 1.019 199 V HN 0.698 nan 8.190 nan 0.000 0.445 200 S N 2.391 118.140 115.700 0.082 0.000 2.589 200 S HA 0.623 5.086 4.470 -0.012 0.000 0.265 200 S C -0.177 174.512 174.600 0.148 0.000 1.342 200 S CA -0.439 57.813 58.200 0.087 0.000 1.005 200 S CB 1.232 64.489 63.200 0.096 0.000 0.909 200 S HN 1.190 nan 8.310 nan 0.000 0.555 201 V N 2.377 122.366 119.914 0.125 0.000 2.735 201 V HA 0.790 4.903 4.120 -0.012 0.000 0.310 201 V C -0.677 175.519 176.094 0.170 0.000 1.061 201 V CA -0.757 61.588 62.300 0.075 0.000 0.913 201 V CB 1.203 33.000 31.823 -0.043 0.000 1.005 201 V HN 0.959 nan 8.190 nan 0.000 0.428 202 F N 1.334 121.309 119.950 0.042 0.000 2.685 202 F HA 0.622 5.141 4.527 -0.014 0.000 0.315 202 F C -0.015 175.852 175.800 0.112 0.000 1.126 202 F CA -0.827 57.202 58.000 0.047 0.000 0.950 202 F CB 1.947 40.959 39.000 0.020 0.000 1.360 202 F HN 0.497 nan 8.300 nan 0.000 0.469 203 N N -0.808 118.035 118.700 0.239 0.000 1.986 203 N HA 0.060 4.793 4.740 -0.012 0.000 0.227 203 N C -0.932 174.754 175.510 0.294 0.000 1.387 203 N CA -0.437 52.735 53.050 0.203 0.000 0.810 203 N CB 0.074 38.620 38.487 0.098 0.000 1.140 203 N HN 0.516 nan 8.380 nan 0.000 0.504 204 N N 2.341 121.240 118.700 0.332 0.000 2.605 204 N HA 0.155 4.888 4.740 -0.012 0.000 0.258 204 N C -0.286 175.387 175.510 0.272 0.000 1.156 204 N CA -0.206 53.020 53.050 0.293 0.000 1.008 204 N CB 0.453 39.060 38.487 0.201 0.000 1.354 204 N HN 0.339 nan 8.380 nan 0.000 0.509 205 V N -0.751 119.336 119.914 0.288 0.000 3.189 205 V HA 0.496 4.609 4.120 -0.012 0.000 0.312 205 V C -0.452 175.765 176.094 0.205 0.000 1.452 205 V CA -0.948 61.473 62.300 0.202 0.000 1.006 205 V CB 0.932 32.866 31.823 0.185 0.000 1.083 205 V HN 0.294 nan 8.190 nan 0.000 0.481 206 Q N 0.098 120.001 119.800 0.170 0.000 2.411 206 Q HA -0.234 4.099 4.340 -0.012 0.000 0.305 206 Q C 0.957 177.047 176.000 0.151 0.000 1.273 206 Q CA 1.177 57.090 55.803 0.183 0.000 0.895 206 Q CB -1.826 27.057 28.738 0.242 0.000 1.198 206 Q HN 1.238 nan 8.270 nan 0.000 0.470 207 E N -0.643 119.584 120.200 0.046 0.000 2.504 207 E HA -0.137 4.206 4.350 -0.012 0.000 0.206 207 E C 0.394 177.008 176.600 0.022 0.000 1.109 207 E CA 0.851 57.216 56.400 -0.059 0.000 0.906 207 E CB -0.246 29.538 29.700 0.140 0.000 0.843 207 E HN 0.427 nan 8.360 nan 0.000 0.584 208 N N 1.478 120.228 118.700 0.083 0.000 2.483 208 N HA 0.062 4.795 4.740 -0.012 0.000 0.264 208 N C -0.637 174.945 175.510 0.120 0.000 1.197 208 N CA -0.012 53.082 53.050 0.073 0.000 0.927 208 N CB 0.508 39.047 38.487 0.086 0.000 1.065 208 N HN 0.085 nan 8.380 nan 0.000 0.461 209 K N 0.968 121.404 120.400 0.061 0.000 2.312 209 K HA 0.692 5.005 4.320 -0.012 0.000 0.236 209 K C 0.421 177.055 176.600 0.055 0.000 1.079 209 K CA -0.686 55.658 56.287 0.095 0.000 0.900 209 K CB 1.195 33.728 32.500 0.055 0.000 1.297 209 K HN 0.549 nan 8.250 nan 0.000 0.498 210 G N -0.732 108.100 108.800 0.054 0.000 2.163 210 G HA2 -0.040 3.912 3.960 -0.012 0.000 0.213 210 G HA3 -0.040 3.912 3.960 -0.012 0.000 0.213 210 G C -0.276 174.646 174.900 0.036 0.000 0.991 210 G CA -0.104 45.016 45.100 0.032 0.000 0.653 210 G HN 0.798 nan 8.290 nan 0.000 0.518 211 A N -0.573 122.276 122.820 0.050 0.000 2.771 211 A HA 0.918 5.231 4.320 -0.012 0.000 0.301 211 A C 0.567 178.174 177.584 0.038 0.000 1.194 211 A CA 1.380 53.441 52.037 0.040 0.000 0.837 211 A CB -0.070 18.954 19.000 0.040 0.000 1.438 211 A HN 2.184 nan 8.150 nan 0.000 0.436 212 S N 0.333 116.046 115.700 0.022 0.000 3.938 212 S HA -0.269 4.194 4.470 -0.012 0.000 0.624 212 S C 0.665 175.252 174.600 -0.022 0.000 2.186 212 S CA 1.382 59.581 58.200 -0.002 0.000 4.144 212 S CB -1.755 61.440 63.200 -0.008 0.000 0.230 212 S HN 2.179 nan 8.310 nan 0.000 0.755 213 I N 1.583 122.115 120.570 -0.065 0.000 2.668 213 I HA 0.324 4.487 4.170 -0.012 0.000 0.285 213 I C 0.927 177.009 176.117 -0.058 0.000 1.168 213 I CA -0.071 61.127 61.300 -0.169 0.000 1.424 213 I CB -0.108 37.799 38.000 -0.155 0.000 1.377 213 I HN 0.537 nan 8.210 nan 0.000 0.560 214 F N 3.989 123.978 119.950 0.064 0.000 2.730 214 F HA 0.307 4.828 4.527 -0.010 0.000 0.333 214 F C 0.570 176.427 175.800 0.094 0.000 1.215 214 F CA -1.030 57.020 58.000 0.082 0.000 1.388 214 F CB -2.287 36.778 39.000 0.108 0.000 1.418 214 F HN 0.930 nan 8.300 nan 0.000 0.576 215 N N 0.540 119.380 118.700 0.233 0.000 4.130 215 N HA -0.245 4.488 4.740 -0.012 0.000 0.321 215 N C 0.383 176.022 175.510 0.216 0.000 2.142 215 N CA 0.406 53.575 53.050 0.199 0.000 3.058 215 N CB 0.223 38.842 38.487 0.219 0.000 0.279 215 N HN 0.768 nan 8.380 nan 0.000 0.820 216 R N 2.509 123.091 120.500 0.137 0.000 1.888 216 R HA 0.433 4.766 4.340 -0.012 0.000 0.123 216 R C -0.136 176.241 176.300 0.128 0.000 1.949 216 R CA 0.760 56.932 56.100 0.121 0.000 1.713 216 R CB 0.494 30.820 30.300 0.043 0.000 1.367 216 R HN 0.791 nan 8.270 nan 0.000 0.489 217 R N -2.121 118.395 120.500 0.026 0.000 3.976 217 R HA -0.114 4.219 4.340 -0.012 0.000 0.448 217 R C -1.218 174.974 176.300 -0.179 0.000 0.289 217 R CA 0.509 56.545 56.100 -0.107 0.000 1.411 217 R CB -1.059 29.156 30.300 -0.141 0.000 1.199 217 R HN 0.793 nan 8.270 nan 0.000 0.493 218 G N 1.283 109.844 108.800 -0.399 0.000 2.626 218 G HA2 0.671 4.624 3.960 -0.012 0.000 0.304 218 G HA3 0.671 4.624 3.960 -0.012 0.000 0.304 218 G C -1.617 172.936 174.900 -0.578 0.000 1.385 218 G CA -0.357 44.530 45.100 -0.354 0.000 0.957 218 G HN 0.315 nan 8.290 nan 0.000 0.504 219 Y N 0.910 120.891 120.300 -0.532 0.000 2.536 219 Y HA 0.694 5.238 4.550 -0.010 0.000 0.347 219 Y C 0.083 175.528 175.900 -0.759 0.000 1.000 219 Y CA -1.331 56.344 58.100 -0.708 0.000 1.051 219 Y CB 1.823 39.730 38.460 -0.922 0.000 1.259 219 Y HN 0.627 nan 8.280 nan 0.000 0.468 220 F N -1.649 118.089 119.950 -0.353 0.000 2.461 220 F HA 0.867 5.389 4.527 -0.008 0.000 0.332 220 F C 0.056 175.908 175.800 0.087 0.000 1.073 220 F CA -1.493 56.371 58.000 -0.225 0.000 1.017 220 F CB 0.289 39.083 39.000 -0.343 0.000 1.301 220 F HN 0.268 nan 8.300 nan 0.000 0.492 221 S N -0.756 115.165 115.700 0.367 0.000 2.687 221 S HA 0.214 4.677 4.470 -0.012 0.000 0.283 221 S C -1.128 173.677 174.600 0.342 0.000 1.170 221 S CA -0.651 57.761 58.200 0.354 0.000 1.008 221 S CB 1.005 64.377 63.200 0.287 0.000 1.026 221 S HN 0.676 nan 8.310 nan 0.000 0.541 222 D N 1.948 122.536 120.400 0.312 0.000 2.313 222 D HA 0.212 4.845 4.640 -0.012 0.000 0.239 222 D C -1.356 175.131 176.300 0.311 0.000 1.142 222 D CA -2.172 52.083 54.000 0.425 0.000 0.847 222 D CB 1.298 42.314 40.800 0.361 0.000 1.082 222 D HN 0.084 nan 8.370 nan 0.000 0.480 223 P HA -0.249 nan 4.420 nan 0.000 0.218 223 P C 1.052 178.493 177.300 0.235 0.000 1.154 223 P CA 1.374 64.626 63.100 0.253 0.000 0.872 223 P CB 0.203 31.981 31.700 0.131 0.000 0.790 224 A N -0.715 122.222 122.820 0.195 0.000 2.019 224 A HA -0.134 4.179 4.320 -0.012 0.000 0.219 224 A C 2.206 179.747 177.584 -0.071 0.000 1.164 224 A CA 1.347 53.413 52.037 0.050 0.000 0.644 224 A CB -1.383 17.657 19.000 0.065 0.000 0.805 224 A HN 0.210 nan 8.150 nan 0.000 0.449 225 L N -0.370 120.847 121.223 -0.011 0.000 2.179 225 L HA 0.091 4.424 4.340 -0.012 0.000 0.208 225 L C 2.079 178.939 176.870 -0.016 0.000 1.096 225 L CA 1.276 56.071 54.840 -0.075 0.000 0.779 225 L CB -0.396 41.641 42.059 -0.037 0.000 0.922 225 L HN 0.400 nan 8.230 nan 0.000 0.443 226 I N -0.975 119.636 120.570 0.069 0.000 2.179 226 I HA -0.279 3.884 4.170 -0.012 0.000 0.242 226 I C 2.350 178.499 176.117 0.053 0.000 1.088 226 I CA 1.205 62.578 61.300 0.122 0.000 1.357 226 I CB -0.388 37.765 38.000 0.255 0.000 1.051 226 I HN 0.324 nan 8.210 nan 0.000 0.409 227 L N 0.725 121.896 121.223 -0.087 0.000 2.017 227 L HA -0.208 4.125 4.340 -0.012 0.000 0.208 227 L C 2.447 179.130 176.870 -0.312 0.000 1.073 227 L CA 1.920 56.499 54.840 -0.434 0.000 0.745 227 L CB -0.547 41.169 42.059 -0.570 0.000 0.894 227 L HN 0.153 nan 8.230 nan 0.000 0.432 228 M N -1.570 117.867 119.600 -0.272 0.000 2.202 228 M HA -0.247 4.226 4.480 -0.012 0.000 0.262 228 M C 2.300 178.465 176.300 -0.225 0.000 1.063 228 M CA 1.882 57.005 55.300 -0.295 0.000 1.097 228 M CB -0.857 31.548 32.600 -0.324 0.000 1.382 228 M HN 0.496 nan 8.290 nan 0.000 0.413 229 H N 0.855 119.792 119.070 -0.221 0.000 2.290 229 H HA -0.162 4.386 4.556 -0.012 0.000 0.298 229 H C 1.973 177.151 175.328 -0.250 0.000 1.087 229 H CA 2.005 57.929 56.048 -0.206 0.000 1.291 229 H CB 0.243 29.958 29.762 -0.078 0.000 1.369 229 H HN 0.213 nan 8.280 nan 0.000 0.492 230 E N 0.669 120.923 120.200 0.090 0.000 2.110 230 E HA -0.147 4.196 4.350 -0.012 0.000 0.193 230 E C 2.573 179.127 176.600 -0.077 0.000 0.988 230 E CA 0.879 57.342 56.400 0.106 0.000 0.804 230 E CB -0.327 29.409 29.700 0.060 0.000 0.745 230 E HN 0.579 nan 8.360 nan 0.000 0.458 231 L N 0.494 121.600 121.223 -0.194 0.000 2.187 231 L HA -0.147 4.186 4.340 -0.012 0.000 0.213 231 L C 2.451 179.128 176.870 -0.322 0.000 1.100 231 L CA 0.747 55.442 54.840 -0.242 0.000 0.765 231 L CB -0.389 41.478 42.059 -0.319 0.000 0.904 231 L HN 0.106 nan 8.230 nan 0.000 0.437 232 I N -1.297 119.016 120.570 -0.428 0.000 2.353 232 I HA -0.261 3.902 4.170 -0.012 0.000 0.248 232 I C 2.604 178.311 176.117 -0.684 0.000 1.119 232 I CA 0.767 61.710 61.300 -0.596 0.000 1.417 232 I CB -0.434 37.186 38.000 -0.632 0.000 1.078 232 I HN 0.314 nan 8.210 nan 0.000 0.421 233 H N 0.299 119.146 119.070 -0.372 0.000 2.321 233 H HA -0.117 4.433 4.556 -0.011 0.000 0.300 233 H C 2.514 177.740 175.328 -0.170 0.000 1.087 233 H CA 1.520 57.429 56.048 -0.231 0.000 1.319 233 H CB -0.462 29.253 29.762 -0.078 0.000 1.379 233 H HN 0.141 nan 8.280 nan 0.000 0.501 234 V N 1.384 121.290 119.914 -0.013 0.000 2.282 234 V HA -0.254 3.859 4.120 -0.012 0.000 0.249 234 V C 2.763 178.851 176.094 -0.010 0.000 1.057 234 V CA 1.682 63.983 62.300 0.002 0.000 1.032 234 V CB -0.826 30.989 31.823 -0.013 0.000 0.645 234 V HN 0.189 nan 8.190 nan 0.000 0.447 235 L N 0.108 121.253 121.223 -0.130 0.000 1.989 235 L HA -0.239 4.093 4.340 -0.012 0.000 0.211 235 L C 2.392 179.307 176.870 0.074 0.000 1.071 235 L CA 2.255 57.046 54.840 -0.081 0.000 0.749 235 L CB -0.975 40.917 42.059 -0.279 0.000 0.890 235 L HN 0.474 nan 8.230 nan 0.000 0.431 236 H N -1.429 117.639 119.070 -0.002 0.000 2.387 236 H HA -0.107 4.441 4.556 -0.013 0.000 0.299 236 H C 2.059 177.459 175.328 0.119 0.000 1.099 236 H CA 0.663 56.722 56.048 0.018 0.000 1.315 236 H CB -0.327 29.416 29.762 -0.031 0.000 1.380 236 H HN 0.560 nan 8.280 nan 0.000 0.513 237 G N 0.553 109.488 108.800 0.224 0.000 2.408 237 G HA2 -0.170 3.783 3.960 -0.012 0.000 0.217 237 G HA3 -0.170 3.783 3.960 -0.012 0.000 0.217 237 G C 1.576 176.596 174.900 0.200 0.000 1.150 237 G CA 0.418 45.630 45.100 0.188 0.000 0.776 237 G HN 0.237 nan 8.290 nan 0.000 0.542 238 L N -1.247 120.095 121.223 0.199 0.000 2.291 238 L HA 0.077 4.410 4.340 -0.012 0.000 0.214 238 L C 2.194 179.120 176.870 0.094 0.000 1.120 238 L CA 0.597 55.523 54.840 0.145 0.000 0.799 238 L CB -0.144 41.986 42.059 0.118 0.000 0.925 238 L HN 0.217 nan 8.230 nan 0.000 0.446 239 Y N -0.281 120.077 120.300 0.097 0.000 2.466 239 Y HA 0.196 4.740 4.550 -0.010 0.000 0.272 239 Y C 1.666 177.713 175.900 0.245 0.000 1.169 239 Y CA 0.293 58.456 58.100 0.105 0.000 1.285 239 Y CB 0.445 38.974 38.460 0.114 0.000 1.078 239 Y HN 0.217 nan 8.280 nan 0.000 0.523 240 G N 2.030 111.037 108.800 0.346 0.000 2.272 240 G HA2 -0.293 3.660 3.960 -0.012 0.000 0.280 240 G HA3 -0.293 3.660 3.960 -0.012 0.000 0.280 240 G C 0.423 175.525 174.900 0.337 0.000 1.067 240 G CA 0.668 45.968 45.100 0.334 0.000 0.902 240 G HN 0.663 nan 8.290 nan 0.000 0.500 241 I N -2.944 117.789 120.570 0.272 0.000 3.966 241 I HA 0.493 4.656 4.170 -0.012 0.000 0.324 241 I C 0.654 176.787 176.117 0.027 0.000 1.517 241 I CA -0.663 60.725 61.300 0.146 0.000 1.117 241 I CB 0.449 38.486 38.000 0.061 0.000 1.190 241 I HN 0.094 nan 8.210 nan 0.000 0.466 242 K N 2.758 123.218 120.400 0.100 0.000 2.419 242 K HA 0.202 4.515 4.320 -0.012 0.000 0.282 242 K C -0.094 176.516 176.600 0.017 0.000 1.056 242 K CA -0.197 56.129 56.287 0.065 0.000 1.035 242 K CB 0.793 33.340 32.500 0.077 0.000 0.921 242 K HN 0.222 nan 8.250 nan 0.000 0.472 243 V N 4.769 124.662 119.914 -0.034 0.000 2.694 243 V HA -0.102 4.011 4.120 -0.012 0.000 0.306 243 V C 0.904 177.007 176.094 0.015 0.000 1.054 243 V CA 0.278 62.570 62.300 -0.013 0.000 1.161 243 V CB 0.679 32.495 31.823 -0.013 0.000 0.916 243 V HN 0.886 nan 8.190 nan 0.000 0.490 244 D N 2.637 123.064 120.400 0.045 0.000 2.354 244 D HA 0.025 4.658 4.640 -0.012 0.000 0.247 244 D C 0.048 176.375 176.300 0.046 0.000 1.138 244 D CA -0.505 53.528 54.000 0.055 0.000 0.958 244 D CB 1.068 41.933 40.800 0.109 0.000 1.144 244 D HN 0.687 nan 8.370 nan 0.000 0.458 245 D N 1.329 121.753 120.400 0.040 0.000 3.434 245 D HA -0.109 4.524 4.640 -0.012 0.000 0.215 245 D C -0.600 175.731 176.300 0.052 0.000 1.157 245 D CA 0.957 54.980 54.000 0.038 0.000 0.785 245 D CB -0.280 40.550 40.800 0.049 0.000 1.164 245 D HN 0.210 nan 8.370 nan 0.000 0.580 246 L N 6.195 127.448 121.223 0.050 0.000 2.628 246 L HA 0.305 4.638 4.340 -0.012 0.000 0.258 246 L C -2.719 174.189 176.870 0.063 0.000 1.027 246 L CA -1.379 53.499 54.840 0.064 0.000 0.910 246 L CB 2.157 44.263 42.059 0.079 0.000 1.157 246 L HN 0.256 nan 8.230 nan 0.000 0.452 247 P HA 0.261 nan 4.420 nan 0.000 0.279 247 P C -0.935 176.412 177.300 0.079 0.000 1.239 247 P CA -0.420 62.717 63.100 0.062 0.000 0.789 247 P CB 1.785 33.519 31.700 0.056 0.000 0.933 248 I N 3.775 124.403 120.570 0.096 0.000 2.330 248 I HA 0.191 4.354 4.170 -0.012 0.000 0.289 248 I C 0.199 176.414 176.117 0.163 0.000 1.001 248 I CA -0.913 60.462 61.300 0.125 0.000 1.193 248 I CB 1.495 39.581 38.000 0.143 0.000 1.345 248 I HN 0.054 nan 8.210 nan 0.000 0.461 249 V N 8.873 128.860 119.914 0.121 0.000 2.364 249 V HA 0.280 4.393 4.120 -0.012 0.000 0.272 249 V C -1.726 174.413 176.094 0.074 0.000 1.036 249 V CA -1.353 61.012 62.300 0.109 0.000 0.880 249 V CB 1.063 32.928 31.823 0.070 0.000 0.991 249 V HN 0.607 nan 8.190 nan 0.000 0.460 250 P HA 0.114 nan 4.420 nan 0.000 0.271 250 P C 0.024 177.280 177.300 -0.073 0.000 1.216 250 P CA -0.126 62.921 63.100 -0.089 0.000 0.771 250 P CB 0.975 32.465 31.700 -0.351 0.000 0.864 251 N N 1.473 120.134 118.700 -0.066 0.000 2.230 251 N HA 0.008 4.741 4.740 -0.012 0.000 0.202 251 N C -0.181 175.289 175.510 -0.066 0.000 1.119 251 N CA 0.240 53.262 53.050 -0.046 0.000 0.851 251 N CB 0.604 39.080 38.487 -0.019 0.000 0.990 251 N HN 0.635 nan 8.380 nan 0.000 0.497 252 E N 0.172 120.303 120.200 -0.114 0.000 2.478 252 E HA 0.016 4.359 4.350 -0.012 0.000 0.293 252 E C -1.673 174.801 176.600 -0.211 0.000 1.011 252 E CA -0.541 55.785 56.400 -0.124 0.000 0.834 252 E CB 1.092 30.738 29.700 -0.088 0.000 1.226 252 E HN -0.097 nan 8.360 nan 0.000 0.419 253 K N 4.520 124.803 120.400 -0.194 0.000 2.183 253 K HA 0.223 4.536 4.320 -0.012 0.000 0.272 253 K C -0.578 175.850 176.600 -0.286 0.000 1.113 253 K CA -0.209 55.921 56.287 -0.262 0.000 0.949 253 K CB 0.315 32.716 32.500 -0.166 0.000 1.365 253 K HN 0.278 nan 8.250 nan 0.000 0.420 254 K N 3.034 123.137 120.400 -0.494 0.000 2.168 254 K HA 0.045 4.358 4.320 -0.012 0.000 0.258 254 K C 1.046 177.230 176.600 -0.694 0.000 1.010 254 K CA -0.404 55.538 56.287 -0.575 0.000 0.929 254 K CB 0.302 32.307 32.500 -0.825 0.000 0.998 254 K HN 0.507 nan 8.250 nan 0.000 0.479 255 F N 0.778 120.511 119.950 -0.361 0.000 2.167 255 F HA -0.319 4.200 4.527 -0.013 0.000 0.301 255 F C 1.278 176.876 175.800 -0.338 0.000 1.066 255 F CA 1.166 59.030 58.000 -0.227 0.000 1.285 255 F CB -0.835 38.109 39.000 -0.094 0.000 1.032 255 F HN 0.535 nan 8.300 nan 0.000 0.495 256 F N -0.698 118.714 119.950 -0.897 0.000 2.698 256 F HA 0.399 4.921 4.527 -0.010 0.000 0.295 256 F C 0.735 176.359 175.800 -0.293 0.000 1.124 256 F CA -0.938 56.693 58.000 -0.616 0.000 1.426 256 F CB -0.978 37.586 39.000 -0.727 0.000 1.120 256 F HN -0.125 nan 8.300 nan 0.000 0.583 257 M N 2.056 121.305 119.600 -0.586 0.000 2.143 257 M HA 0.155 4.628 4.480 -0.012 0.000 0.348 257 M C 1.334 177.586 176.300 -0.080 0.000 1.375 257 M CA 0.081 55.220 55.300 -0.268 0.000 1.124 257 M CB 1.546 33.827 32.600 -0.532 0.000 1.669 257 M HN 0.294 nan 8.290 nan 0.000 0.469 258 Q N 2.216 122.046 119.800 0.050 0.000 2.165 258 Q HA 0.002 4.335 4.340 -0.012 0.000 0.197 258 Q C 0.445 176.484 176.000 0.065 0.000 0.952 258 Q CA 0.801 56.665 55.803 0.100 0.000 0.848 258 Q CB 0.551 29.362 28.738 0.122 0.000 0.931 258 Q HN 0.846 nan 8.270 nan 0.000 0.470 259 S N -1.188 114.566 115.700 0.090 0.000 2.767 259 S HA 0.410 4.873 4.470 -0.012 0.000 0.300 259 S C 0.412 175.077 174.600 0.109 0.000 1.123 259 S CA -0.025 58.240 58.200 0.108 0.000 0.992 259 S CB 1.577 64.856 63.200 0.133 0.000 1.138 259 S HN 0.288 nan 8.310 nan 0.000 0.550 260 T N -3.368 111.258 114.554 0.119 0.000 3.253 260 T HA 0.265 4.608 4.350 -0.012 0.000 0.299 260 T C -0.715 174.084 174.700 0.164 0.000 0.927 260 T CA -0.428 61.702 62.100 0.050 0.000 0.926 260 T CB -0.416 68.429 68.868 -0.037 0.000 1.183 260 T HN 0.555 nan 8.240 nan 0.000 0.557 261 D N 2.759 123.291 120.400 0.220 0.000 2.389 261 D HA 0.470 5.103 4.640 -0.012 0.000 0.247 261 D C 0.613 177.075 176.300 0.269 0.000 1.128 261 D CA -0.055 54.052 54.000 0.178 0.000 0.884 261 D CB 1.491 42.354 40.800 0.106 0.000 1.194 261 D HN 0.538 nan 8.370 nan 0.000 0.441 262 A N 2.850 125.789 122.820 0.199 0.000 2.561 262 A HA 0.164 4.477 4.320 -0.012 0.000 0.234 262 A C 0.118 177.761 177.584 0.099 0.000 1.055 262 A CA 0.191 52.345 52.037 0.195 0.000 0.756 262 A CB 0.150 19.224 19.000 0.123 0.000 0.986 262 A HN 0.459 nan 8.150 nan 0.000 0.505 263 I N 1.306 121.902 120.570 0.044 0.000 2.785 263 I HA 0.262 4.425 4.170 -0.012 0.000 0.302 263 I C 0.067 176.170 176.117 -0.023 0.000 1.069 263 I CA -0.682 60.574 61.300 -0.072 0.000 1.045 263 I CB 1.576 39.368 38.000 -0.346 0.000 1.236 263 I HN 0.636 nan 8.210 nan 0.000 0.429 264 Q N 2.132 121.911 119.800 -0.035 0.000 2.364 264 Q HA 0.227 4.560 4.340 -0.012 0.000 0.267 264 Q C 0.971 176.964 176.000 -0.012 0.000 0.999 264 Q CA 0.003 55.799 55.803 -0.012 0.000 0.886 264 Q CB 1.415 30.139 28.738 -0.023 0.000 1.243 264 Q HN 0.813 nan 8.270 nan 0.000 0.415 265 A N 3.141 125.992 122.820 0.052 0.000 1.892 265 A HA -0.279 4.034 4.320 -0.012 0.000 0.218 265 A C 1.865 179.550 177.584 0.169 0.000 1.188 265 A CA 2.067 54.176 52.037 0.119 0.000 0.631 265 A CB -0.371 18.749 19.000 0.200 0.000 0.822 265 A HN 0.811 nan 8.150 nan 0.000 0.447 266 E N 0.199 120.473 120.200 0.122 0.000 2.147 266 E HA -0.227 4.116 4.350 -0.012 0.000 0.199 266 E C 1.820 178.504 176.600 0.140 0.000 1.005 266 E CA 1.897 58.380 56.400 0.138 0.000 0.810 266 E CB -0.177 29.574 29.700 0.085 0.000 0.736 266 E HN 0.613 nan 8.360 nan 0.000 0.460 267 E N -0.131 120.058 120.200 -0.019 0.000 2.107 267 E HA -0.082 4.261 4.350 -0.012 0.000 0.191 267 E C 2.299 178.732 176.600 -0.278 0.000 0.982 267 E CA 0.689 56.935 56.400 -0.257 0.000 0.809 267 E CB -0.194 29.077 29.700 -0.715 0.000 0.756 267 E HN 0.402 nan 8.360 nan 0.000 0.459 268 L N -0.309 120.810 121.223 -0.173 0.000 2.093 268 L HA -0.168 4.165 4.340 -0.012 0.000 0.208 268 L C 2.387 179.186 176.870 -0.118 0.000 1.085 268 L CA 1.161 55.922 54.840 -0.132 0.000 0.755 268 L CB -0.500 41.469 42.059 -0.150 0.000 0.904 268 L HN 0.121 nan 8.230 nan 0.000 0.435 269 Y N -0.156 120.106 120.300 -0.063 0.000 2.220 269 Y HA -0.180 4.362 4.550 -0.012 0.000 0.291 269 Y C 2.858 178.680 175.900 -0.130 0.000 1.129 269 Y CA 1.536 59.558 58.100 -0.129 0.000 1.161 269 Y CB -0.735 37.566 38.460 -0.264 0.000 0.997 269 Y HN 0.081 nan 8.280 nan 0.000 0.522 270 T N 0.340 114.909 114.554 0.024 0.000 2.746 270 T HA -0.237 4.106 4.350 -0.012 0.000 0.267 270 T C 1.619 176.177 174.700 -0.235 0.000 1.039 270 T CA 1.592 63.557 62.100 -0.225 0.000 1.142 270 T CB -0.676 67.839 68.868 -0.588 0.000 0.866 270 T HN 0.303 nan 8.240 nan 0.000 0.444 271 F N 1.645 121.478 119.950 -0.195 0.000 2.146 271 F HA 0.220 4.740 4.527 -0.011 0.000 0.298 271 F C 1.654 177.414 175.800 -0.066 0.000 1.096 271 F CA 1.064 59.025 58.000 -0.064 0.000 1.275 271 F CB -0.710 38.319 39.000 0.050 0.000 1.008 271 F HN 0.397 nan 8.300 nan 0.000 0.480 272 G N -0.209 108.596 108.800 0.008 0.000 2.562 272 G HA2 0.142 4.095 3.960 -0.012 0.000 0.250 272 G HA3 0.142 4.095 3.960 -0.012 0.000 0.250 272 G C 0.879 175.769 174.900 -0.017 0.000 1.269 272 G CA 0.235 45.303 45.100 -0.053 0.000 0.919 272 G HN 1.587 nan 8.290 nan 0.000 0.574 273 G N -1.734 107.007 108.800 -0.099 0.000 2.559 273 G HA2 -0.199 3.754 3.960 -0.012 0.000 0.282 273 G HA3 -0.199 3.754 3.960 -0.012 0.000 0.282 273 G C 0.897 175.732 174.900 -0.108 0.000 1.177 273 G CA 1.422 46.465 45.100 -0.096 0.000 0.960 273 G HN 1.645 nan 8.290 nan 0.000 0.540 274 Q N 0.249 119.911 119.800 -0.230 0.000 2.217 274 Q HA 0.224 4.557 4.340 -0.012 0.000 0.217 274 Q C 1.598 177.446 176.000 -0.254 0.000 0.844 274 Q CA 0.380 55.954 55.803 -0.381 0.000 0.957 274 Q CB 0.519 28.714 28.738 -0.905 0.000 1.127 274 Q HN 0.567 nan 8.270 nan 0.000 0.503 275 D N 1.842 122.205 120.400 -0.061 0.000 2.116 275 D HA -0.156 4.477 4.640 -0.012 0.000 0.193 275 D C -1.034 175.293 176.300 0.046 0.000 0.998 275 D CA 1.257 55.323 54.000 0.110 0.000 0.836 275 D CB -0.835 40.084 40.800 0.199 0.000 0.951 275 D HN 0.286 nan 8.370 nan 0.000 0.449 276 P HA -0.033 nan 4.420 nan 0.000 0.239 276 P C 0.808 178.079 177.300 -0.049 0.000 1.184 276 P CA 0.874 63.863 63.100 -0.185 0.000 0.760 276 P CB 0.022 31.513 31.700 -0.348 0.000 0.884 277 S N -0.948 114.757 115.700 0.010 0.000 2.496 277 S HA -0.014 4.449 4.470 -0.012 0.000 0.224 277 S C 1.751 176.392 174.600 0.069 0.000 0.996 277 S CA 0.178 58.403 58.200 0.043 0.000 0.927 277 S CB -0.874 62.355 63.200 0.049 0.000 0.774 277 S HN -0.088 nan 8.310 nan 0.000 0.524 278 I N 1.916 122.540 120.570 0.091 0.000 3.001 278 I HA 0.224 4.387 4.170 -0.012 0.000 0.268 278 I C 0.750 176.910 176.117 0.071 0.000 1.267 278 I CA 0.292 61.647 61.300 0.093 0.000 1.472 278 I CB -1.180 36.914 38.000 0.156 0.000 1.089 278 I HN 0.355 nan 8.210 nan 0.000 0.468 279 I N 1.499 122.099 120.570 0.050 0.000 2.365 279 I HA 0.058 4.221 4.170 -0.012 0.000 0.291 279 I C 0.924 177.080 176.117 0.065 0.000 1.004 279 I CA -0.436 60.896 61.300 0.054 0.000 1.311 279 I CB 1.308 39.320 38.000 0.021 0.000 1.401 279 I HN 0.086 nan 8.210 nan 0.000 0.491 280 T N 3.999 118.595 114.554 0.070 0.000 2.870 280 T HA 0.153 4.496 4.350 -0.012 0.000 0.300 280 T C -1.295 173.451 174.700 0.077 0.000 0.989 280 T CA -1.469 60.669 62.100 0.064 0.000 1.139 280 T CB 0.999 69.901 68.868 0.057 0.000 0.920 280 T HN 0.461 nan 8.240 nan 0.000 0.537 281 P HA -0.195 nan 4.420 nan 0.000 0.218 281 P C 1.707 179.049 177.300 0.070 0.000 1.146 281 P CA 1.118 64.258 63.100 0.068 0.000 0.813 281 P CB 0.049 31.773 31.700 0.040 0.000 0.778 282 S N -0.497 115.239 115.700 0.061 0.000 2.354 282 S HA -0.164 4.299 4.470 -0.012 0.000 0.219 282 S C 2.103 176.752 174.600 0.081 0.000 1.035 282 S CA 2.506 60.741 58.200 0.059 0.000 1.037 282 S CB -1.409 61.822 63.200 0.051 0.000 0.956 282 S HN 0.147 nan 8.310 nan 0.000 0.428 283 T N 0.966 115.575 114.554 0.092 0.000 2.708 283 T HA -0.125 4.217 4.350 -0.012 0.000 0.266 283 T C 1.552 176.347 174.700 0.158 0.000 1.037 283 T CA 1.779 63.948 62.100 0.115 0.000 1.146 283 T CB -0.875 68.062 68.868 0.114 0.000 0.865 283 T HN 0.697 nan 8.240 nan 0.000 0.435 284 D N 0.538 121.043 120.400 0.175 0.000 2.133 284 D HA -0.153 4.480 4.640 -0.012 0.000 0.195 284 D C 2.109 178.550 176.300 0.235 0.000 0.997 284 D CA 1.180 55.332 54.000 0.254 0.000 0.840 284 D CB -0.059 40.884 40.800 0.238 0.000 0.947 284 D HN 0.126 nan 8.370 nan 0.000 0.452 285 K N 0.178 120.668 120.400 0.150 0.000 2.155 285 K HA -0.045 4.268 4.320 -0.012 0.000 0.203 285 K C 1.970 178.670 176.600 0.168 0.000 1.052 285 K CA 1.587 57.945 56.287 0.118 0.000 0.948 285 K CB -0.492 32.036 32.500 0.047 0.000 0.728 285 K HN 0.217 nan 8.250 nan 0.000 0.448 286 S N 0.109 115.895 115.700 0.142 0.000 2.402 286 S HA -0.101 4.362 4.470 -0.012 0.000 0.229 286 S C 2.070 176.750 174.600 0.134 0.000 1.021 286 S CA 1.147 59.422 58.200 0.124 0.000 0.974 286 S CB -0.594 62.666 63.200 0.099 0.000 0.800 286 S HN 0.311 nan 8.310 nan 0.000 0.484 287 I N 0.411 121.081 120.570 0.167 0.000 2.226 287 I HA -0.153 4.010 4.170 -0.012 0.000 0.245 287 I C 2.549 178.770 176.117 0.173 0.000 1.100 287 I CA 1.811 63.200 61.300 0.149 0.000 1.374 287 I CB -0.483 37.604 38.000 0.145 0.000 1.057 287 I HN 0.306 nan 8.210 nan 0.000 0.413 288 Y N 2.194 122.537 120.300 0.072 0.000 2.097 288 Y HA -0.332 4.211 4.550 -0.012 0.000 0.282 288 Y C 2.259 178.094 175.900 -0.110 0.000 1.152 288 Y CA 1.925 59.936 58.100 -0.147 0.000 1.136 288 Y CB -0.413 37.867 38.460 -0.299 0.000 0.975 288 Y HN 0.207 nan 8.280 nan 0.000 0.498 289 D N 0.380 120.840 120.400 0.099 0.000 2.149 289 D HA -0.205 4.428 4.640 -0.012 0.000 0.198 289 D C 2.067 178.310 176.300 -0.095 0.000 0.990 289 D CA 1.212 55.200 54.000 -0.020 0.000 0.839 289 D CB -0.254 40.590 40.800 0.073 0.000 0.948 289 D HN 0.294 nan 8.370 nan 0.000 0.460 290 K N 1.158 121.546 120.400 -0.020 0.000 2.020 290 K HA -0.130 4.183 4.320 -0.012 0.000 0.212 290 K C 2.222 178.810 176.600 -0.020 0.000 1.050 290 K CA 0.730 57.018 56.287 0.002 0.000 0.929 290 K CB -0.589 31.940 32.500 0.047 0.000 0.714 290 K HN 0.036 nan 8.250 nan 0.000 0.443 291 V N 2.091 121.981 119.914 -0.041 0.000 2.255 291 V HA -0.283 3.830 4.120 -0.012 0.000 0.247 291 V C 2.551 178.561 176.094 -0.141 0.000 1.051 291 V CA 1.806 64.073 62.300 -0.054 0.000 1.018 291 V CB -0.662 31.137 31.823 -0.040 0.000 0.641 291 V HN 0.305 nan 8.190 nan 0.000 0.445 292 L N 0.379 121.427 121.223 -0.291 0.000 2.021 292 L HA -0.255 4.078 4.340 -0.012 0.000 0.215 292 L C 2.438 179.177 176.870 -0.218 0.000 1.074 292 L CA 2.536 57.087 54.840 -0.481 0.000 0.760 292 L CB -1.157 40.478 42.059 -0.707 0.000 0.889 292 L HN 0.408 nan 8.230 nan 0.000 0.433 293 Q N -0.302 119.414 119.800 -0.140 0.000 2.135 293 Q HA -0.200 4.133 4.340 -0.012 0.000 0.204 293 Q C 2.078 178.070 176.000 -0.014 0.000 0.981 293 Q CA 1.966 57.726 55.803 -0.071 0.000 0.856 293 Q CB -0.359 28.350 28.738 -0.047 0.000 0.902 293 Q HN 0.621 nan 8.270 nan 0.000 0.425 294 N N -0.834 117.898 118.700 0.053 0.000 2.106 294 N HA -0.105 4.628 4.740 -0.012 0.000 0.188 294 N C 1.319 176.936 175.510 0.178 0.000 1.029 294 N CA 1.056 54.169 53.050 0.105 0.000 0.848 294 N CB -0.326 38.279 38.487 0.196 0.000 1.007 294 N HN 0.247 nan 8.380 nan 0.000 0.423 295 F N 1.848 121.796 119.950 -0.004 0.000 2.269 295 F HA 0.031 4.551 4.527 -0.012 0.000 0.301 295 F C 2.309 178.074 175.800 -0.059 0.000 1.082 295 F CA 0.547 58.587 58.000 0.066 0.000 1.360 295 F CB -0.444 38.759 39.000 0.339 0.000 1.041 295 F HN -0.022 nan 8.300 nan 0.000 0.512 296 R N -0.376 120.168 120.500 0.074 0.000 2.127 296 R HA -0.124 4.209 4.340 -0.012 0.000 0.238 296 R C 2.499 178.715 176.300 -0.140 0.000 1.134 296 R CA 1.180 57.237 56.100 -0.072 0.000 0.975 296 R CB -0.982 29.265 30.300 -0.088 0.000 0.865 296 R HN 0.376 nan 8.270 nan 0.000 0.447 297 G N 0.774 109.486 108.800 -0.147 0.000 2.430 297 G HA2 -0.135 3.818 3.960 -0.012 0.000 0.216 297 G HA3 -0.135 3.818 3.960 -0.012 0.000 0.216 297 G C 1.363 176.060 174.900 -0.338 0.000 1.146 297 G CA 0.082 45.049 45.100 -0.221 0.000 0.793 297 G HN 0.056 nan 8.290 nan 0.000 0.537 298 I N 0.808 121.134 120.570 -0.407 0.000 2.286 298 I HA -0.065 4.098 4.170 -0.012 0.000 0.245 298 I C 2.831 178.730 176.117 -0.363 0.000 1.104 298 I CA 0.670 61.655 61.300 -0.526 0.000 1.397 298 I CB -1.008 36.569 38.000 -0.706 0.000 1.072 298 I HN 0.109 nan 8.210 nan 0.000 0.417 299 V N 1.493 121.112 119.914 -0.491 0.000 2.343 299 V HA -0.311 3.802 4.120 -0.012 0.000 0.247 299 V C 2.252 178.138 176.094 -0.347 0.000 1.051 299 V CA 2.659 64.535 62.300 -0.708 0.000 1.036 299 V CB -0.400 30.844 31.823 -0.965 0.000 0.654 299 V HN 0.394 nan 8.190 nan 0.000 0.451 300 D N -0.376 119.862 120.400 -0.270 0.000 2.097 300 D HA -0.207 4.426 4.640 -0.012 0.000 0.195 300 D C 2.315 178.515 176.300 -0.165 0.000 0.989 300 D CA 1.732 55.618 54.000 -0.190 0.000 0.827 300 D CB -0.203 40.502 40.800 -0.159 0.000 0.966 300 D HN 0.442 nan 8.370 nan 0.000 0.456 301 R N -0.358 120.038 120.500 -0.173 0.000 2.083 301 R HA -0.076 4.257 4.340 -0.012 0.000 0.237 301 R C 2.550 178.806 176.300 -0.073 0.000 1.137 301 R CA 1.089 57.119 56.100 -0.117 0.000 0.951 301 R CB -0.472 29.734 30.300 -0.157 0.000 0.851 301 R HN 0.299 nan 8.270 nan 0.000 0.434 302 L N 0.929 122.132 121.223 -0.032 0.000 2.265 302 L HA -0.155 4.178 4.340 -0.012 0.000 0.215 302 L C 1.621 178.369 176.870 -0.204 0.000 1.117 302 L CA 0.761 55.592 54.840 -0.014 0.000 0.782 302 L CB -0.304 41.876 42.059 0.201 0.000 0.914 302 L HN 0.234 nan 8.230 nan 0.000 0.441 303 N N -0.142 118.428 118.700 -0.216 0.000 2.416 303 N HA -0.068 4.665 4.740 -0.012 0.000 0.177 303 N C 1.462 176.866 175.510 -0.177 0.000 1.036 303 N CA 0.876 53.782 53.050 -0.239 0.000 0.901 303 N CB 0.251 38.623 38.487 -0.191 0.000 0.976 303 N HN 0.374 nan 8.380 nan 0.000 0.444 304 K N -0.010 120.300 120.400 -0.150 0.000 2.370 304 K HA 0.139 4.452 4.320 -0.012 0.000 0.194 304 K C 0.402 176.921 176.600 -0.135 0.000 1.070 304 K CA -0.129 56.084 56.287 -0.123 0.000 0.998 304 K CB 0.988 33.429 32.500 -0.098 0.000 0.911 304 K HN -0.110 nan 8.250 nan 0.000 0.533 305 V N 2.102 121.908 119.914 -0.179 0.000 2.694 305 V HA -0.058 4.055 4.120 -0.012 0.000 0.306 305 V C 0.401 176.363 176.094 -0.220 0.000 1.054 305 V CA 0.834 62.979 62.300 -0.259 0.000 1.161 305 V CB 0.388 31.895 31.823 -0.527 0.000 0.916 305 V HN 0.244 nan 8.190 nan 0.000 0.490 306 L N 5.855 126.972 121.223 -0.176 0.000 3.327 306 L HA 0.523 4.856 4.340 -0.012 0.000 0.299 306 L C -0.057 176.771 176.870 -0.069 0.000 1.201 306 L CA 0.251 55.026 54.840 -0.107 0.000 1.059 306 L CB 1.136 43.152 42.059 -0.071 0.000 1.488 306 L HN 0.566 nan 8.230 nan 0.000 0.609 307 V N -1.108 118.761 119.914 -0.075 0.000 3.279 307 V HA 0.350 4.463 4.120 -0.012 0.000 0.281 307 V C -2.011 174.119 176.094 0.060 0.000 1.601 307 V CA -0.997 61.304 62.300 0.002 0.000 1.044 307 V CB 2.389 34.218 31.823 0.011 0.000 1.205 307 V HN 0.015 nan 8.190 nan 0.000 0.464 308 C N 5.831 125.195 119.300 0.107 0.000 2.521 308 C HA 0.529 4.982 4.460 -0.012 0.000 0.291 308 C C 1.381 176.423 174.990 0.086 0.000 1.074 308 C CA -0.411 58.694 59.018 0.146 0.000 1.495 308 C CB -1.275 26.574 27.740 0.182 0.000 1.862 308 C HN 0.762 nan 8.230 nan 0.000 0.418 309 I N 3.522 124.135 120.570 0.071 0.000 2.202 309 I HA -0.122 4.041 4.170 -0.012 0.000 0.242 309 I C 2.622 178.762 176.117 0.040 0.000 1.091 309 I CA 1.939 63.267 61.300 0.047 0.000 1.368 309 I CB -0.424 37.599 38.000 0.039 0.000 1.058 309 I HN 0.812 nan 8.210 nan 0.000 0.410 310 S N -0.484 115.243 115.700 0.046 0.000 2.420 310 S HA -0.206 4.257 4.470 -0.012 0.000 0.237 310 S C 0.779 175.389 174.600 0.016 0.000 1.023 310 S CA 1.280 59.498 58.200 0.030 0.000 0.991 310 S CB -0.266 62.955 63.200 0.035 0.000 0.792 310 S HN 0.497 nan 8.310 nan 0.000 0.488 311 D N 0.557 120.972 120.400 0.025 0.000 2.616 311 D HA 0.405 5.038 4.640 -0.012 0.000 0.238 311 D C -2.827 173.492 176.300 0.031 0.000 1.354 311 D CA -2.017 51.990 54.000 0.012 0.000 0.970 311 D CB 2.029 42.823 40.800 -0.010 0.000 1.369 311 D HN -0.104 nan 8.370 nan 0.000 0.585 312 P HA 0.078 nan 4.420 nan 0.000 0.241 312 P C 0.630 177.956 177.300 0.042 0.000 1.191 312 P CA 0.377 63.499 63.100 0.036 0.000 0.771 312 P CB 0.271 31.987 31.700 0.026 0.000 0.929 313 N N -0.214 118.508 118.700 0.037 0.000 2.314 313 N HA 0.072 4.805 4.740 -0.012 0.000 0.200 313 N C -0.153 175.403 175.510 0.076 0.000 1.135 313 N CA 0.019 53.097 53.050 0.047 0.000 0.835 313 N CB -0.424 38.081 38.487 0.030 0.000 0.989 313 N HN 0.020 nan 8.380 nan 0.000 0.478 314 I N 0.881 121.499 120.570 0.080 0.000 2.339 314 I HA 0.133 4.296 4.170 -0.012 0.000 0.290 314 I C 0.043 176.266 176.117 0.177 0.000 0.994 314 I CA -0.760 60.608 61.300 0.113 0.000 1.191 314 I CB 1.145 39.131 38.000 -0.024 0.000 1.343 314 I HN 0.137 nan 8.210 nan 0.000 0.458 315 N N 5.651 124.500 118.700 0.249 0.000 2.402 315 N HA 0.086 4.819 4.740 -0.012 0.000 0.259 315 N C 1.090 176.786 175.510 0.310 0.000 1.167 315 N CA -0.381 52.803 53.050 0.223 0.000 0.949 315 N CB 0.603 39.195 38.487 0.174 0.000 1.212 315 N HN 0.501 nan 8.380 nan 0.000 0.493 316 I N 3.442 124.173 120.570 0.269 0.000 2.185 316 I HA -0.365 3.798 4.170 -0.012 0.000 0.246 316 I C 1.986 178.290 176.117 0.311 0.000 1.088 316 I CA 1.134 62.636 61.300 0.337 0.000 1.347 316 I CB -0.426 37.671 38.000 0.162 0.000 1.041 316 I HN 0.661 nan 8.210 nan 0.000 0.415 317 N N 0.278 119.097 118.700 0.197 0.000 2.120 317 N HA -0.137 4.596 4.740 -0.012 0.000 0.188 317 N C 1.927 177.536 175.510 0.166 0.000 1.024 317 N CA 1.244 54.391 53.050 0.160 0.000 0.852 317 N CB -0.298 38.252 38.487 0.105 0.000 1.003 317 N HN 0.206 nan 8.380 nan 0.000 0.424 318 I N 0.760 121.415 120.570 0.141 0.000 2.069 318 I HA -0.289 3.874 4.170 -0.012 0.000 0.237 318 I C 1.975 178.049 176.117 -0.072 0.000 1.053 318 I CA 1.432 62.740 61.300 0.013 0.000 1.311 318 I CB -1.445 36.531 38.000 -0.040 0.000 1.030 318 I HN 0.108 nan 8.210 nan 0.000 0.398 319 Y N 0.828 121.118 120.300 -0.016 0.000 2.293 319 Y HA -0.148 4.395 4.550 -0.012 0.000 0.291 319 Y C 2.520 178.415 175.900 -0.008 0.000 1.137 319 Y CA 1.141 59.123 58.100 -0.196 0.000 1.202 319 Y CB -0.573 37.737 38.460 -0.251 0.000 0.990 319 Y HN 0.153 nan 8.280 nan 0.000 0.537 320 K N 0.164 120.813 120.400 0.414 0.000 2.360 320 K HA -0.194 4.119 4.320 -0.012 0.000 0.201 320 K C 1.838 178.700 176.600 0.436 0.000 1.046 320 K CA 0.947 57.526 56.287 0.487 0.000 0.940 320 K CB -0.101 32.601 32.500 0.337 0.000 0.748 320 K HN 0.335 nan 8.250 nan 0.000 0.465 321 N N 0.828 119.657 118.700 0.215 0.000 2.368 321 N HA -0.049 4.684 4.740 -0.012 0.000 0.178 321 N C 1.143 176.656 175.510 0.006 0.000 1.021 321 N CA 0.692 53.823 53.050 0.136 0.000 0.875 321 N CB 0.324 38.852 38.487 0.067 0.000 1.020 321 N HN 0.056 nan 8.380 nan 0.000 0.433 322 K N -0.052 120.248 120.400 -0.166 0.000 2.074 322 K HA -0.122 4.191 4.320 -0.012 0.000 0.209 322 K C 1.877 178.354 176.600 -0.206 0.000 1.048 322 K CA 1.497 57.598 56.287 -0.310 0.000 0.926 322 K CB -0.258 31.872 32.500 -0.617 0.000 0.713 322 K HN 0.196 nan 8.250 nan 0.000 0.444 323 F N 1.292 121.309 119.950 0.112 0.000 2.325 323 F HA -0.086 4.434 4.527 -0.012 0.000 0.299 323 F C 2.466 178.405 175.800 0.232 0.000 1.090 323 F CA 0.477 58.611 58.000 0.224 0.000 1.392 323 F CB -0.013 39.213 39.000 0.377 0.000 1.053 323 F HN -0.035 nan 8.300 nan 0.000 0.521 324 K N 0.714 121.299 120.400 0.308 0.000 2.097 324 K HA -0.193 4.120 4.320 -0.012 0.000 0.206 324 K C 1.283 177.875 176.600 -0.013 0.000 1.049 324 K CA 1.834 58.183 56.287 0.104 0.000 0.933 324 K CB -0.230 32.154 32.500 -0.194 0.000 0.717 324 K HN 0.175 nan 8.250 nan 0.000 0.442 325 D N 0.669 121.058 120.400 -0.017 0.000 2.103 325 D HA -0.136 4.497 4.640 -0.012 0.000 0.199 325 D C 1.838 178.095 176.300 -0.072 0.000 0.978 325 D CA 0.873 54.843 54.000 -0.049 0.000 0.829 325 D CB -0.055 40.708 40.800 -0.061 0.000 0.981 325 D HN 0.252 nan 8.370 nan 0.000 0.464 326 K N 0.115 120.458 120.400 -0.095 0.000 2.001 326 K HA -0.196 4.117 4.320 -0.012 0.000 0.214 326 K C 1.556 177.943 176.600 -0.354 0.000 1.050 326 K CA 1.364 57.497 56.287 -0.257 0.000 0.934 326 K CB -0.201 32.072 32.500 -0.379 0.000 0.718 326 K HN 0.186 nan 8.250 nan 0.000 0.443 327 Y N 0.804 120.907 120.300 -0.328 0.000 2.490 327 Y HA 0.154 4.697 4.550 -0.011 0.000 0.281 327 Y C -0.016 175.591 175.900 -0.488 0.000 1.174 327 Y CA -0.061 57.701 58.100 -0.562 0.000 1.295 327 Y CB 0.496 38.112 38.460 -1.407 0.000 1.062 327 Y HN 0.003 nan 8.280 nan 0.000 0.522 328 K N -0.214 120.080 120.400 -0.177 0.000 3.125 328 K HA -0.210 4.102 4.320 -0.012 0.000 0.268 328 K C -0.851 175.789 176.600 0.066 0.000 1.078 328 K CA 0.549 56.820 56.287 -0.026 0.000 0.775 328 K CB -2.564 29.979 32.500 0.073 0.000 1.253 328 K HN 0.407 nan 8.250 nan 0.000 0.486 329 F N -0.584 119.435 119.950 0.115 0.000 2.375 329 F HA 0.332 4.852 4.527 -0.011 0.000 0.333 329 F C 1.423 177.184 175.800 -0.064 0.000 1.104 329 F CA -1.223 56.808 58.000 0.051 0.000 1.149 329 F CB 1.207 40.208 39.000 0.003 0.000 1.190 329 F HN -0.114 nan 8.300 nan 0.000 0.533 330 V N 2.964 122.999 119.914 0.201 0.000 2.617 330 V HA 0.332 4.445 4.120 -0.012 0.000 0.298 330 V C -0.505 175.642 176.094 0.089 0.000 1.048 330 V CA -0.403 61.954 62.300 0.095 0.000 0.964 330 V CB 1.717 33.605 31.823 0.109 0.000 1.004 330 V HN 0.851 nan 8.190 nan 0.000 0.466 331 E N 3.118 123.365 120.200 0.078 0.000 2.204 331 E HA 0.386 4.729 4.350 -0.012 0.000 0.276 331 E C -1.191 175.493 176.600 0.141 0.000 0.974 331 E CA -0.724 55.785 56.400 0.182 0.000 0.815 331 E CB 1.525 31.334 29.700 0.182 0.000 1.119 331 E HN 0.968 nan 8.360 nan 0.000 0.393 332 D N 1.116 121.603 120.400 0.145 0.000 2.564 332 D HA 0.134 4.767 4.640 -0.012 0.000 0.273 332 D C 0.361 176.707 176.300 0.076 0.000 1.192 332 D CA -0.504 53.550 54.000 0.091 0.000 1.080 332 D CB 0.466 41.308 40.800 0.071 0.000 1.160 332 D HN 0.211 nan 8.370 nan 0.000 0.607 333 S N -0.959 114.773 115.700 0.053 0.000 2.515 333 S HA -0.059 4.404 4.470 -0.012 0.000 0.231 333 S C 1.162 175.784 174.600 0.036 0.000 0.987 333 S CA 0.381 58.607 58.200 0.042 0.000 0.936 333 S CB -0.181 63.038 63.200 0.031 0.000 0.766 333 S HN 0.432 nan 8.310 nan 0.000 0.528 334 E N 0.347 120.567 120.200 0.034 0.000 2.385 334 E HA 0.140 4.483 4.350 -0.012 0.000 0.194 334 E C 1.465 178.076 176.600 0.019 0.000 1.013 334 E CA 0.581 56.992 56.400 0.018 0.000 0.866 334 E CB 0.035 29.738 29.700 0.005 0.000 0.832 334 E HN 0.540 nan 8.360 nan 0.000 0.500 335 G N 1.734 110.564 108.800 0.049 0.000 2.141 335 G HA2 -0.190 3.763 3.960 -0.012 0.000 0.231 335 G HA3 -0.190 3.763 3.960 -0.012 0.000 0.231 335 G C 0.186 175.102 174.900 0.028 0.000 0.984 335 G CA -0.104 45.035 45.100 0.066 0.000 0.660 335 G HN -0.025 nan 8.290 nan 0.000 0.525 336 K N 0.260 120.680 120.400 0.033 0.000 2.118 336 K HA 0.562 4.875 4.320 -0.012 0.000 0.267 336 K C 0.255 176.972 176.600 0.195 0.000 0.991 336 K CA -0.480 55.795 56.287 -0.019 0.000 0.916 336 K CB 0.764 33.247 32.500 -0.028 0.000 1.041 336 K HN 0.399 nan 8.250 nan 0.000 0.455 337 Y N -0.068 120.218 120.300 -0.025 0.000 2.432 337 Y HA 0.328 4.871 4.550 -0.011 0.000 0.322 337 Y C 1.061 176.901 175.900 -0.099 0.000 1.246 337 Y CA -0.748 57.335 58.100 -0.028 0.000 1.268 337 Y CB 2.014 40.444 38.460 -0.049 0.000 1.276 337 Y HN 0.710 nan 8.280 nan 0.000 0.499 338 S N 0.288 116.050 115.700 0.103 0.000 2.636 338 S HA 0.563 5.025 4.470 -0.012 0.000 0.268 338 S C -1.513 173.145 174.600 0.096 0.000 1.159 338 S CA -1.053 57.153 58.200 0.010 0.000 0.815 338 S CB 1.051 64.272 63.200 0.035 0.000 1.130 338 S HN 0.527 nan 8.310 nan 0.000 0.471 339 I N 1.729 122.353 120.570 0.091 0.000 2.353 339 I HA 0.381 4.544 4.170 -0.012 0.000 0.293 339 I C -0.763 175.454 176.117 0.167 0.000 0.992 339 I CA -0.323 61.108 61.300 0.217 0.000 1.268 339 I CB 1.262 39.349 38.000 0.145 0.000 1.387 339 I HN 0.702 nan 8.210 nan 0.000 0.478 340 D N 6.123 126.660 120.400 0.229 0.000 2.443 340 D HA 0.176 4.809 4.640 -0.012 0.000 0.221 340 D C 0.875 177.304 176.300 0.215 0.000 1.097 340 D CA -0.467 53.639 54.000 0.178 0.000 0.865 340 D CB 1.518 42.417 40.800 0.165 0.000 1.034 340 D HN 0.272 nan 8.370 nan 0.000 0.511 341 V N 3.877 123.885 119.914 0.158 0.000 2.370 341 V HA -0.271 3.842 4.120 -0.012 0.000 0.252 341 V C 2.285 178.515 176.094 0.228 0.000 1.068 341 V CA 2.188 64.601 62.300 0.188 0.000 1.061 341 V CB -0.598 31.290 31.823 0.108 0.000 0.656 341 V HN 0.676 nan 8.190 nan 0.000 0.455 342 E N 0.681 120.976 120.200 0.159 0.000 2.031 342 E HA -0.228 4.115 4.350 -0.012 0.000 0.193 342 E C 2.373 179.058 176.600 0.142 0.000 0.994 342 E CA 1.826 58.302 56.400 0.126 0.000 0.800 342 E CB -0.140 29.613 29.700 0.088 0.000 0.752 342 E HN 0.770 nan 8.360 nan 0.000 0.447 343 S N -0.118 115.676 115.700 0.157 0.000 2.406 343 S HA -0.140 4.323 4.470 -0.012 0.000 0.228 343 S C 1.902 176.606 174.600 0.173 0.000 1.020 343 S CA 0.652 58.937 58.200 0.143 0.000 0.965 343 S CB -0.572 62.711 63.200 0.139 0.000 0.798 343 S HN 0.428 nan 8.310 nan 0.000 0.488 344 F N 3.190 123.214 119.950 0.124 0.000 2.134 344 F HA -0.079 4.442 4.527 -0.011 0.000 0.299 344 F C 1.791 177.671 175.800 0.134 0.000 1.097 344 F CA 1.800 59.880 58.000 0.132 0.000 1.264 344 F CB -0.383 38.685 39.000 0.113 0.000 1.001 344 F HN 0.108 nan 8.300 nan 0.000 0.479 345 D N 0.453 120.959 120.400 0.178 0.000 2.219 345 D HA -0.137 4.496 4.640 -0.012 0.000 0.205 345 D C 2.048 178.380 176.300 0.053 0.000 0.970 345 D CA 1.010 55.088 54.000 0.130 0.000 0.851 345 D CB -0.155 40.770 40.800 0.209 0.000 0.943 345 D HN 0.439 nan 8.370 nan 0.000 0.488 346 K N 0.217 120.636 120.400 0.031 0.000 2.103 346 K HA -0.087 4.226 4.320 -0.012 0.000 0.204 346 K C 2.076 178.661 176.600 -0.025 0.000 1.052 346 K CA 0.281 56.575 56.287 0.012 0.000 0.945 346 K CB 0.012 32.521 32.500 0.015 0.000 0.722 346 K HN 0.027 nan 8.250 nan 0.000 0.443 347 L N 0.437 121.617 121.223 -0.072 0.000 2.005 347 L HA -0.169 4.163 4.340 -0.012 0.000 0.207 347 L C 2.265 179.038 176.870 -0.161 0.000 1.072 347 L CA 1.553 56.328 54.840 -0.109 0.000 0.744 347 L CB -0.704 41.303 42.059 -0.085 0.000 0.895 347 L HN 0.123 nan 8.230 nan 0.000 0.433 348 Y N 0.682 120.722 120.300 -0.434 0.000 2.053 348 Y HA -0.363 4.180 4.550 -0.012 0.000 0.277 348 Y C 2.500 178.346 175.900 -0.089 0.000 1.159 348 Y CA 2.477 60.352 58.100 -0.376 0.000 1.125 348 Y CB -0.244 37.943 38.460 -0.455 0.000 0.969 348 Y HN 0.171 nan 8.280 nan 0.000 0.492 349 K N -0.116 120.420 120.400 0.227 0.000 2.074 349 K HA -0.227 4.086 4.320 -0.012 0.000 0.209 349 K C 2.407 179.094 176.600 0.144 0.000 1.048 349 K CA 2.013 58.493 56.287 0.322 0.000 0.926 349 K CB -0.449 32.151 32.500 0.165 0.000 0.713 349 K HN 0.525 nan 8.250 nan 0.000 0.444 350 S N 1.197 116.880 115.700 -0.027 0.000 2.368 350 S HA -0.098 4.365 4.470 -0.012 0.000 0.224 350 S C 2.051 176.566 174.600 -0.142 0.000 1.029 350 S CA 0.855 58.986 58.200 -0.114 0.000 0.988 350 S CB -0.524 62.602 63.200 -0.123 0.000 0.838 350 S HN 0.194 nan 8.310 nan 0.000 0.462 351 L N 0.060 121.159 121.223 -0.206 0.000 2.141 351 L HA 0.069 4.402 4.340 -0.012 0.000 0.209 351 L C 2.763 179.479 176.870 -0.257 0.000 1.094 351 L CA 0.980 55.681 54.840 -0.232 0.000 0.763 351 L CB -0.420 41.425 42.059 -0.356 0.000 0.908 351 L HN 0.341 nan 8.230 nan 0.000 0.437 352 M N -1.911 117.353 119.600 -0.559 0.000 2.486 352 M HA 0.085 4.558 4.480 -0.012 0.000 0.264 352 M C 1.178 176.881 176.300 -0.996 0.000 1.125 352 M CA 1.311 56.014 55.300 -0.995 0.000 1.144 352 M CB -0.001 31.575 32.600 -1.707 0.000 1.353 352 M HN 0.166 nan 8.290 nan 0.000 0.466 353 F N -1.737 118.134 119.950 -0.132 0.000 2.880 353 F HA 0.368 4.888 4.527 -0.012 0.000 0.346 353 F C 2.138 177.841 175.800 -0.162 0.000 1.054 353 F CA -0.023 57.926 58.000 -0.086 0.000 1.151 353 F CB -1.022 37.944 39.000 -0.057 0.000 1.066 353 F HN 0.063 nan 8.300 nan 0.000 0.566 354 G N 0.729 109.463 108.800 -0.109 0.000 2.402 354 G HA2 -0.108 3.845 3.960 -0.012 0.000 0.216 354 G HA3 -0.108 3.845 3.960 -0.012 0.000 0.216 354 G C 0.165 174.714 174.900 -0.586 0.000 1.162 354 G CA 0.547 45.397 45.100 -0.416 0.000 0.777 354 G HN 0.207 nan 8.290 nan 0.000 0.539 355 F N 1.365 121.255 119.950 -0.100 0.000 2.375 355 F HA 0.526 5.047 4.527 -0.010 0.000 0.361 355 F C 0.349 176.040 175.800 -0.182 0.000 1.117 355 F CA -0.805 57.108 58.000 -0.145 0.000 1.037 355 F CB 2.107 40.992 39.000 -0.191 0.000 1.192 355 F HN 0.009 nan 8.300 nan 0.000 0.452 356 T N -1.849 112.681 114.554 -0.039 0.000 2.883 356 T HA 0.313 4.656 4.350 -0.012 0.000 0.296 356 T C 0.573 175.136 174.700 -0.229 0.000 1.117 356 T CA -0.771 61.236 62.100 -0.155 0.000 1.006 356 T CB 2.092 70.871 68.868 -0.148 0.000 1.191 356 T HN 0.623 nan 8.240 nan 0.000 0.508 357 E N 0.484 120.469 120.200 -0.358 0.000 2.047 357 E HA -0.128 4.215 4.350 -0.012 0.000 0.191 357 E C 1.662 178.010 176.600 -0.421 0.000 0.987 357 E CA 1.785 57.961 56.400 -0.373 0.000 0.799 357 E CB -0.376 29.090 29.700 -0.390 0.000 0.752 357 E HN 0.784 nan 8.360 nan 0.000 0.449 358 T N 1.661 115.854 114.554 -0.602 0.000 2.580 358 T HA -0.242 4.101 4.350 -0.012 0.000 0.265 358 T C 1.584 176.152 174.700 -0.219 0.000 1.063 358 T CA 1.866 63.700 62.100 -0.443 0.000 1.170 358 T CB -0.762 67.856 68.868 -0.418 0.000 0.863 358 T HN 0.389 nan 8.240 nan 0.000 0.418 359 N N 1.610 120.210 118.700 -0.165 0.000 2.443 359 N HA -0.017 4.716 4.740 -0.012 0.000 0.184 359 N C 1.571 177.067 175.510 -0.023 0.000 1.037 359 N CA 0.897 53.897 53.050 -0.083 0.000 0.896 359 N CB -0.783 37.659 38.487 -0.075 0.000 0.959 359 N HN 0.473 nan 8.380 nan 0.000 0.442 360 I N 0.026 120.575 120.570 -0.036 0.000 2.339 360 I HA -0.022 4.141 4.170 -0.012 0.000 0.245 360 I C 2.448 178.626 176.117 0.102 0.000 1.096 360 I CA 0.813 62.147 61.300 0.057 0.000 1.408 360 I CB -0.416 37.544 38.000 -0.066 0.000 1.092 360 I HN 0.239 nan 8.210 nan 0.000 0.423 361 A N 0.958 123.761 122.820 -0.028 0.000 1.883 361 A HA -0.301 4.012 4.320 -0.012 0.000 0.217 361 A C 2.182 179.802 177.584 0.060 0.000 1.186 361 A CA 2.344 54.375 52.037 -0.010 0.000 0.624 361 A CB -0.655 18.280 19.000 -0.107 0.000 0.822 361 A HN 0.479 nan 8.150 nan 0.000 0.444 362 E N 0.711 120.922 120.200 0.018 0.000 2.085 362 E HA -0.238 4.105 4.350 -0.012 0.000 0.194 362 E C 1.702 178.336 176.600 0.057 0.000 0.994 362 E CA 2.036 58.455 56.400 0.032 0.000 0.801 362 E CB -0.509 29.186 29.700 -0.009 0.000 0.743 362 E HN 0.619 nan 8.360 nan 0.000 0.453 363 N N -1.490 117.259 118.700 0.082 0.000 2.409 363 N HA -0.089 4.644 4.740 -0.012 0.000 0.179 363 N C 0.598 176.093 175.510 -0.025 0.000 1.032 363 N CA 0.791 53.860 53.050 0.033 0.000 0.898 363 N CB -0.104 38.406 38.487 0.037 0.000 0.971 363 N HN 0.210 nan 8.380 nan 0.000 0.441 364 Y N 0.630 120.927 120.300 -0.006 0.000 2.457 364 Y HA 0.290 4.834 4.550 -0.010 0.000 0.263 364 Y C 0.269 176.189 175.900 0.034 0.000 1.164 364 Y CA -0.107 57.995 58.100 0.002 0.000 1.274 364 Y CB 0.474 38.930 38.460 -0.007 0.000 1.097 364 Y HN -0.157 nan 8.280 nan 0.000 0.523 365 K N -0.436 120.065 120.400 0.169 0.000 3.160 365 K HA -0.214 4.099 4.320 -0.012 0.000 0.280 365 K C -0.500 176.283 176.600 0.305 0.000 1.154 365 K CA 0.575 56.987 56.287 0.209 0.000 0.822 365 K CB -2.532 30.045 32.500 0.128 0.000 1.239 365 K HN 0.410 nan 8.250 nan 0.000 0.489 366 I N 0.884 121.574 120.570 0.200 0.000 2.396 366 I HA 0.140 4.303 4.170 -0.012 0.000 0.292 366 I C 0.765 176.804 176.117 -0.130 0.000 0.999 366 I CA -0.957 60.404 61.300 0.101 0.000 1.310 366 I CB 1.129 39.174 38.000 0.076 0.000 1.404 366 I HN -0.153 nan 8.210 nan 0.000 0.496 367 K N 4.109 124.288 120.400 -0.368 0.000 2.258 367 K HA 0.394 4.707 4.320 -0.012 0.000 0.284 367 K C -0.499 175.943 176.600 -0.264 0.000 1.051 367 K CA 0.013 55.870 56.287 -0.717 0.000 0.923 367 K CB 1.056 32.861 32.500 -1.159 0.000 1.046 367 K HN 0.670 nan 8.250 nan 0.000 0.474 368 T N 2.238 116.592 114.554 -0.332 0.000 2.838 368 T HA 0.492 4.834 4.350 -0.012 0.000 0.292 368 T C -1.009 173.322 174.700 -0.614 0.000 1.113 368 T CA -0.986 60.759 62.100 -0.591 0.000 1.008 368 T CB 0.489 69.143 68.868 -0.357 0.000 1.259 368 T HN 0.690 nan 8.240 nan 0.000 0.520 369 R N 1.263 121.234 120.500 -0.882 0.000 2.863 369 R HA 0.417 4.749 4.340 -0.012 0.000 0.273 369 R C 0.936 177.250 176.300 0.023 0.000 1.057 369 R CA 0.401 56.303 56.100 -0.330 0.000 1.191 369 R CB -0.767 29.355 30.300 -0.297 0.000 1.104 369 R HN 0.633 nan 8.270 nan 0.000 0.519 370 A N -0.261 122.599 122.820 0.067 0.000 2.178 370 A HA 0.088 4.401 4.320 -0.012 0.000 0.211 370 A C 0.705 178.369 177.584 0.133 0.000 1.157 370 A CA 0.803 52.908 52.037 0.112 0.000 0.780 370 A CB 0.047 19.091 19.000 0.074 0.000 0.828 370 A HN 0.847 nan 8.150 nan 0.000 0.476 371 S N -3.696 111.965 115.700 -0.066 0.000 2.595 371 S HA 0.341 4.803 4.470 -0.012 0.000 0.270 371 S C -0.181 173.898 174.600 -0.869 0.000 1.145 371 S CA -0.424 57.543 58.200 -0.389 0.000 0.825 371 S CB 0.041 63.343 63.200 0.171 0.000 1.107 371 S HN 0.313 nan 8.310 nan 0.000 0.461 372 Y N 1.747 121.333 120.300 -1.191 0.000 2.571 372 Y HA 0.352 4.894 4.550 -0.013 0.000 0.294 372 Y C 0.121 175.717 175.900 -0.507 0.000 1.141 372 Y CA 0.806 58.383 58.100 -0.871 0.000 1.308 372 Y CB 0.130 38.190 38.460 -0.667 0.000 1.002 372 Y HN 0.563 nan 8.280 nan 0.000 0.551 373 F N 1.124 120.933 119.950 -0.235 0.000 2.515 373 F HA 0.272 4.791 4.527 -0.013 0.000 0.353 373 F C 0.007 175.711 175.800 -0.160 0.000 1.213 373 F CA 0.090 58.004 58.000 -0.142 0.000 1.194 373 F CB 0.005 38.963 39.000 -0.070 0.000 1.488 373 F HN -0.238 nan 8.300 nan 0.000 0.619 374 S N 0.746 116.390 115.700 -0.093 0.000 2.556 374 S HA 0.301 4.764 4.470 -0.012 0.000 0.271 374 S C -1.108 173.457 174.600 -0.059 0.000 1.135 374 S CA -1.236 56.933 58.200 -0.051 0.000 0.858 374 S CB 1.768 64.914 63.200 -0.090 0.000 1.114 374 S HN 0.247 nan 8.310 nan 0.000 0.468 375 D N 2.336 122.737 120.400 0.002 0.000 2.382 375 D HA 0.266 4.899 4.640 -0.012 0.000 0.240 375 D C 0.160 176.456 176.300 -0.007 0.000 1.146 375 D CA 0.175 54.177 54.000 0.003 0.000 0.897 375 D CB 0.715 41.531 40.800 0.028 0.000 1.197 375 D HN 0.527 nan 8.370 nan 0.000 0.432 376 S N 0.758 116.452 115.700 -0.009 0.000 2.525 376 S HA 0.656 5.119 4.470 -0.012 0.000 0.278 376 S C 0.110 174.726 174.600 0.026 0.000 1.234 376 S CA -0.889 57.309 58.200 -0.002 0.000 1.058 376 S CB 1.021 64.216 63.200 -0.008 0.000 0.983 376 S HN 0.316 nan 8.310 nan 0.000 0.495 377 L N 0.896 122.139 121.223 0.034 0.000 2.309 377 L HA 0.599 4.932 4.340 -0.012 0.000 0.261 377 L C -2.750 174.140 176.870 0.033 0.000 1.021 377 L CA -3.024 51.837 54.840 0.036 0.000 0.823 377 L CB 1.196 43.273 42.059 0.030 0.000 1.366 377 L HN 0.346 nan 8.230 nan 0.000 0.423 378 P HA 0.051 nan 4.420 nan 0.000 0.261 378 P C -2.377 174.869 177.300 -0.089 0.000 1.183 378 P CA -0.370 62.744 63.100 0.023 0.000 0.761 378 P CB -0.118 31.620 31.700 0.064 0.000 0.785 379 P HA 0.110 nan 4.420 nan 0.000 0.275 379 P C -0.837 176.296 177.300 -0.278 0.000 1.266 379 P CA -0.099 62.876 63.100 -0.208 0.000 0.793 379 P CB 0.704 32.271 31.700 -0.223 0.000 1.074 380 V N -3.687 116.072 119.914 -0.258 0.000 2.962 380 V HA 0.553 4.666 4.120 -0.012 0.000 0.313 380 V C -0.340 175.555 176.094 -0.332 0.000 1.099 380 V CA -1.238 60.891 62.300 -0.284 0.000 0.971 380 V CB 1.879 33.512 31.823 -0.315 0.000 1.028 380 V HN 0.489 nan 8.190 nan 0.000 0.430 381 K N 3.590 123.769 120.400 -0.368 0.000 2.266 381 K HA 0.441 4.754 4.320 -0.012 0.000 0.274 381 K C -0.494 176.010 176.600 -0.161 0.000 1.090 381 K CA -0.736 55.305 56.287 -0.411 0.000 0.925 381 K CB 0.575 32.730 32.500 -0.576 0.000 1.225 381 K HN 0.698 nan 8.250 nan 0.000 0.458 382 I N 5.434 125.959 120.570 -0.075 0.000 2.664 382 I HA -0.093 4.070 4.170 -0.012 0.000 0.284 382 I C 1.324 177.457 176.117 0.028 0.000 1.154 382 I CA 0.568 61.876 61.300 0.012 0.000 1.402 382 I CB 0.341 38.404 38.000 0.104 0.000 1.395 382 I HN 0.761 nan 8.210 nan 0.000 0.545 383 K N 4.563 124.976 120.400 0.022 0.000 2.015 383 K HA -0.219 4.093 4.320 -0.012 0.000 0.216 383 K C 0.614 177.240 176.600 0.044 0.000 1.052 383 K CA 1.791 58.090 56.287 0.021 0.000 0.937 383 K CB -0.085 32.421 32.500 0.010 0.000 0.719 383 K HN 0.620 nan 8.250 nan 0.000 0.446 384 N N -0.840 117.899 118.700 0.065 0.000 3.049 384 N HA 0.076 4.809 4.740 -0.012 0.000 0.241 384 N C -0.335 175.213 175.510 0.063 0.000 1.323 384 N CA -0.078 53.006 53.050 0.057 0.000 0.824 384 N CB 0.552 39.069 38.487 0.050 0.000 1.557 384 N HN -0.080 nan 8.380 nan 0.000 0.612 385 L N 2.132 123.365 121.223 0.018 0.000 2.465 385 L HA 0.134 4.467 4.340 -0.012 0.000 0.224 385 L C 1.197 178.104 176.870 0.061 0.000 1.145 385 L CA 0.719 55.535 54.840 -0.039 0.000 0.834 385 L CB -0.075 41.831 42.059 -0.256 0.000 0.944 385 L HN 0.580 nan 8.230 nan 0.000 0.451 386 L N -0.281 120.974 121.223 0.053 0.000 2.672 386 L HA 0.082 4.415 4.340 -0.012 0.000 0.236 386 L C -0.032 176.875 176.870 0.061 0.000 1.186 386 L CA -0.020 54.855 54.840 0.059 0.000 0.977 386 L CB -0.401 41.682 42.059 0.041 0.000 1.203 386 L HN 0.114 nan 8.230 nan 0.000 0.448 387 D N -0.614 119.832 120.400 0.077 0.000 2.461 387 D HA 0.104 4.737 4.640 -0.012 0.000 0.240 387 D C 0.903 177.252 176.300 0.082 0.000 1.094 387 D CA -0.366 53.677 54.000 0.072 0.000 0.868 387 D CB 0.642 41.488 40.800 0.076 0.000 1.062 387 D HN -0.130 nan 8.370 nan 0.000 0.530 388 N N 2.596 121.331 118.700 0.057 0.000 2.588 388 N HA -0.123 4.610 4.740 -0.012 0.000 0.190 388 N C 0.606 176.144 175.510 0.048 0.000 1.094 388 N CA 0.546 53.620 53.050 0.040 0.000 0.921 388 N CB 0.306 38.804 38.487 0.020 0.000 0.959 388 N HN 0.588 nan 8.380 nan 0.000 0.448 389 E N -0.146 120.094 120.200 0.066 0.000 2.502 389 E HA 0.080 4.423 4.350 -0.012 0.000 0.194 389 E C 1.243 177.913 176.600 0.118 0.000 1.062 389 E CA 0.160 56.605 56.400 0.076 0.000 0.867 389 E CB 0.505 30.245 29.700 0.066 0.000 0.888 389 E HN 0.350 nan 8.360 nan 0.000 0.510 390 I N -1.738 118.919 120.570 0.145 0.000 4.399 390 I HA 0.073 4.236 4.170 -0.012 0.000 0.301 390 I C -0.234 176.015 176.117 0.220 0.000 1.198 390 I CA 0.177 61.627 61.300 0.249 0.000 1.315 390 I CB 0.386 38.554 38.000 0.281 0.000 1.452 390 I HN -0.107 nan 8.210 nan 0.000 0.457 391 Y N 2.202 122.445 120.300 -0.095 0.000 2.386 391 Y HA 0.498 5.042 4.550 -0.011 0.000 0.334 391 Y C -0.055 175.755 175.900 -0.149 0.000 1.002 391 Y CA -0.898 57.020 58.100 -0.303 0.000 1.068 391 Y CB 1.527 39.705 38.460 -0.470 0.000 1.203 391 Y HN 0.061 nan 8.280 nan 0.000 0.443 392 T N 2.603 116.872 114.554 -0.475 0.000 2.907 392 T HA 0.442 4.785 4.350 -0.012 0.000 0.292 392 T C 0.918 175.394 174.700 -0.373 0.000 1.043 392 T CA -0.756 61.173 62.100 -0.286 0.000 1.003 392 T CB 1.238 70.013 68.868 -0.155 0.000 1.084 392 T HN 0.613 nan 8.240 nan 0.000 0.483 393 I N 0.620 121.085 120.570 -0.175 0.000 2.286 393 I HA -0.117 4.046 4.170 -0.012 0.000 0.248 393 I C 2.688 178.746 176.117 -0.098 0.000 1.115 393 I CA 1.732 62.965 61.300 -0.111 0.000 1.392 393 I CB -0.238 37.740 38.000 -0.037 0.000 1.065 393 I HN 0.901 nan 8.210 nan 0.000 0.418 394 E N 1.461 121.604 120.200 -0.096 0.000 2.016 394 E HA -0.192 4.151 4.350 -0.012 0.000 0.190 394 E C 1.638 178.195 176.600 -0.073 0.000 0.985 394 E CA 1.304 57.662 56.400 -0.069 0.000 0.802 394 E CB 0.131 29.796 29.700 -0.058 0.000 0.762 394 E HN 0.538 nan 8.360 nan 0.000 0.448 395 E N -0.620 119.516 120.200 -0.106 0.000 2.511 395 E HA 0.212 4.555 4.350 -0.012 0.000 0.209 395 E C 1.020 177.535 176.600 -0.141 0.000 0.986 395 E CA 0.150 56.504 56.400 -0.076 0.000 0.974 395 E CB 1.215 30.892 29.700 -0.038 0.000 1.030 395 E HN 0.419 nan 8.360 nan 0.000 0.490 396 G N 2.034 110.597 108.800 -0.395 0.000 2.601 396 G HA2 -0.395 3.558 3.960 -0.012 0.000 0.306 396 G HA3 -0.395 3.558 3.960 -0.012 0.000 0.306 396 G C 0.589 175.138 174.900 -0.585 0.000 1.172 396 G CA 0.603 45.191 45.100 -0.854 0.000 0.966 396 G HN 0.270 nan 8.290 nan 0.000 0.542 397 F N 1.789 121.757 119.950 0.031 0.000 2.374 397 F HA 0.226 4.745 4.527 -0.014 0.000 0.291 397 F C 1.908 177.790 175.800 0.138 0.000 1.084 397 F CA 0.747 58.872 58.000 0.209 0.000 1.413 397 F CB 0.023 39.227 39.000 0.341 0.000 1.099 397 F HN 0.237 nan 8.300 nan 0.000 0.534 398 N N 2.146 121.021 118.700 0.291 0.000 3.027 398 N HA 0.118 4.851 4.740 -0.012 0.000 0.309 398 N C -0.683 174.892 175.510 0.108 0.000 1.222 398 N CA -0.161 53.004 53.050 0.192 0.000 1.187 398 N CB -0.228 38.365 38.487 0.177 0.000 1.458 398 N HN 0.179 nan 8.380 nan 0.000 0.535 399 I N 1.050 121.686 120.570 0.110 0.000 2.379 399 I HA -0.026 4.137 4.170 -0.012 0.000 0.290 399 I C 1.311 177.456 176.117 0.048 0.000 1.063 399 I CA -0.117 61.218 61.300 0.059 0.000 1.351 399 I CB 1.195 39.232 38.000 0.062 0.000 1.410 399 I HN 0.358 nan 8.210 nan 0.000 0.505 400 S N 3.521 119.236 115.700 0.024 0.000 2.370 400 S HA -0.181 4.282 4.470 -0.012 0.000 0.226 400 S C 1.418 176.029 174.600 0.020 0.000 1.033 400 S CA 1.195 59.405 58.200 0.016 0.000 1.011 400 S CB -0.153 63.049 63.200 0.002 0.000 0.852 400 S HN 0.670 nan 8.310 nan 0.000 0.457 401 D N 0.863 121.275 120.400 0.019 0.000 2.263 401 D HA -0.047 4.586 4.640 -0.012 0.000 0.208 401 D C 1.092 177.410 176.300 0.031 0.000 0.971 401 D CA 0.879 54.891 54.000 0.020 0.000 0.867 401 D CB 0.039 40.849 40.800 0.017 0.000 0.929 401 D HN 0.271 nan 8.370 nan 0.000 0.492 402 K N 0.676 121.102 120.400 0.044 0.000 2.440 402 K HA 0.040 4.353 4.320 -0.012 0.000 0.206 402 K C -0.043 176.590 176.600 0.055 0.000 1.025 402 K CA -0.288 56.032 56.287 0.055 0.000 1.135 402 K CB 0.697 33.244 32.500 0.078 0.000 0.856 402 K HN -0.133 nan 8.250 nan 0.000 0.502 403 D N 0.543 120.969 120.400 0.043 0.000 2.800 403 D HA -0.175 4.458 4.640 -0.012 0.000 0.232 403 D C 0.123 176.454 176.300 0.052 0.000 1.137 403 D CA 0.628 54.651 54.000 0.039 0.000 0.718 403 D CB -0.509 40.312 40.800 0.034 0.000 1.084 403 D HN 0.107 nan 8.370 nan 0.000 0.432 404 M N -0.306 119.333 119.600 0.066 0.000 2.347 404 M HA 0.062 4.535 4.480 -0.012 0.000 0.324 404 M C 1.620 177.967 176.300 0.077 0.000 1.028 404 M CA 0.066 55.421 55.300 0.091 0.000 0.988 404 M CB 0.514 33.199 32.600 0.141 0.000 1.528 404 M HN 0.239 nan 8.290 nan 0.000 0.550 405 E N 0.717 120.941 120.200 0.040 0.000 2.482 405 E HA 0.001 4.344 4.350 -0.012 0.000 0.196 405 E C -0.042 176.531 176.600 -0.045 0.000 1.047 405 E CA 0.565 56.971 56.400 0.010 0.000 0.869 405 E CB 0.243 29.942 29.700 -0.001 0.000 0.836 405 E HN 0.136 nan 8.360 nan 0.000 0.520 406 K N 1.335 121.712 120.400 -0.038 0.000 2.123 406 K HA 0.186 4.499 4.320 -0.012 0.000 0.259 406 K C 0.120 176.660 176.600 -0.101 0.000 0.960 406 K CA -0.531 55.706 56.287 -0.083 0.000 0.872 406 K CB 0.963 33.440 32.500 -0.040 0.000 1.079 406 K HN 0.013 nan 8.250 nan 0.000 0.440 407 E N 1.224 121.304 120.200 -0.200 0.000 2.365 407 E HA -0.261 4.082 4.350 -0.012 0.000 0.237 407 E C -0.974 175.645 176.600 0.032 0.000 1.238 407 E CA 0.653 56.968 56.400 -0.141 0.000 0.718 407 E CB -1.782 27.943 29.700 0.041 0.000 1.218 407 E HN 0.647 nan 8.360 nan 0.000 0.387 408 Y N -2.937 117.417 120.300 0.091 0.000 3.617 408 Y HA -0.348 4.194 4.550 -0.014 0.000 0.215 408 Y C 1.621 177.602 175.900 0.136 0.000 1.178 408 Y CA 1.050 59.209 58.100 0.098 0.000 1.517 408 Y CB -2.010 36.482 38.460 0.053 0.000 1.457 408 Y HN 0.245 nan 8.280 nan 0.000 0.615 409 R N 0.156 120.773 120.500 0.194 0.000 2.170 409 R HA -0.169 4.164 4.340 -0.012 0.000 0.242 409 R C 2.455 178.857 176.300 0.170 0.000 1.145 409 R CA 1.273 57.467 56.100 0.158 0.000 0.984 409 R CB -0.533 29.830 30.300 0.104 0.000 0.869 409 R HN 0.653 nan 8.270 nan 0.000 0.455 410 G N 0.136 109.055 108.800 0.197 0.000 2.448 410 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.219 410 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.219 410 G C 1.137 176.125 174.900 0.146 0.000 1.127 410 G CA 0.361 45.611 45.100 0.250 0.000 0.766 410 G HN 0.371 nan 8.290 nan 0.000 0.552 411 Q N -0.712 119.058 119.800 -0.050 0.000 2.282 411 Q HA 0.125 4.458 4.340 -0.012 0.000 0.206 411 Q C 0.258 175.902 176.000 -0.592 0.000 0.878 411 Q CA -0.433 54.914 55.803 -0.760 0.000 0.944 411 Q CB 0.392 28.851 28.738 -0.466 0.000 1.100 411 Q HN 0.444 nan 8.270 nan 0.000 0.509 412 N N 1.122 119.779 118.700 -0.072 0.000 2.411 412 N HA 0.019 4.752 4.740 -0.012 0.000 0.259 412 N C 0.624 176.183 175.510 0.082 0.000 1.103 412 N CA -0.056 52.884 53.050 -0.185 0.000 0.954 412 N CB 0.605 38.993 38.487 -0.165 0.000 1.085 412 N HN -0.041 nan 8.380 nan 0.000 0.485 413 K N 2.290 122.714 120.400 0.040 0.000 2.113 413 K HA -0.219 4.094 4.320 -0.012 0.000 0.208 413 K C 1.586 178.298 176.600 0.187 0.000 1.047 413 K CA 1.545 57.915 56.287 0.138 0.000 0.928 413 K CB -0.063 32.394 32.500 -0.072 0.000 0.716 413 K HN 0.633 nan 8.250 nan 0.000 0.446 414 A N 1.026 123.866 122.820 0.032 0.000 1.968 414 A HA -0.096 4.217 4.320 -0.012 0.000 0.217 414 A C 1.961 179.571 177.584 0.044 0.000 1.169 414 A CA 1.014 53.064 52.037 0.022 0.000 0.638 414 A CB -0.185 18.793 19.000 -0.037 0.000 0.812 414 A HN 0.068 nan 8.150 nan 0.000 0.446 415 I N -0.628 119.975 120.570 0.056 0.000 2.364 415 I HA -0.014 4.149 4.170 -0.012 0.000 0.241 415 I C 0.676 176.863 176.117 0.117 0.000 1.082 415 I CA 0.934 62.278 61.300 0.073 0.000 1.401 415 I CB -1.501 36.541 38.000 0.070 0.000 1.126 415 I HN 0.199 nan 8.210 nan 0.000 0.429 416 N N 1.964 120.784 118.700 0.200 0.000 3.209 416 N HA 0.023 4.756 4.740 -0.012 0.000 0.309 416 N C 1.210 176.842 175.510 0.203 0.000 1.384 416 N CA 0.076 53.263 53.050 0.227 0.000 1.173 416 N CB 0.032 38.722 38.487 0.339 0.000 1.460 416 N HN 0.170 nan 8.380 nan 0.000 0.534 417 K N 0.104 120.541 120.400 0.062 0.000 2.147 417 K HA -0.121 4.192 4.320 -0.012 0.000 0.205 417 K C 1.127 177.508 176.600 -0.364 0.000 1.049 417 K CA 1.209 57.361 56.287 -0.224 0.000 0.936 417 K CB 0.250 32.646 32.500 -0.173 0.000 0.722 417 K HN 0.436 nan 8.250 nan 0.000 0.446 418 Q N -0.458 119.261 119.800 -0.134 0.000 2.234 418 Q HA -0.136 4.197 4.340 -0.012 0.000 0.206 418 Q C 1.869 177.827 176.000 -0.071 0.000 0.980 418 Q CA 1.364 57.109 55.803 -0.096 0.000 0.869 418 Q CB -0.044 28.690 28.738 -0.006 0.000 0.912 418 Q HN 0.419 nan 8.270 nan 0.000 0.436 419 A N 0.040 122.850 122.820 -0.016 0.000 2.123 419 A HA 0.029 4.342 4.320 -0.012 0.000 0.214 419 A C 0.695 178.264 177.584 -0.024 0.000 1.152 419 A CA 0.365 52.443 52.037 0.068 0.000 0.728 419 A CB -0.020 19.117 19.000 0.228 0.000 0.814 419 A HN 0.447 nan 8.150 nan 0.000 0.464 420 Y N -2.685 117.438 120.300 -0.295 0.000 2.773 420 Y HA 0.851 5.394 4.550 -0.012 0.000 0.323 420 Y C -0.421 175.333 175.900 -0.243 0.000 1.183 420 Y CA -1.433 56.461 58.100 -0.345 0.000 1.144 420 Y CB 0.802 38.887 38.460 -0.624 0.000 1.340 420 Y HN 0.049 nan 8.280 nan 0.000 0.531 421 E N -0.578 119.574 120.200 -0.081 0.000 2.450 421 E HA 0.234 4.576 4.350 -0.012 0.000 0.272 421 E C -0.773 175.848 176.600 0.036 0.000 0.967 421 E CA -0.853 55.465 56.400 -0.136 0.000 0.818 421 E CB 1.856 31.480 29.700 -0.127 0.000 1.401 421 E HN 0.654 nan 8.360 nan 0.000 0.450 422 E N 0.710 120.898 120.200 -0.021 0.000 2.465 422 E HA 0.187 4.530 4.350 -0.012 0.000 0.195 422 E C 0.886 177.470 176.600 -0.028 0.000 1.028 422 E CA -0.228 56.176 56.400 0.006 0.000 0.899 422 E CB 0.115 29.831 29.700 0.027 0.000 1.032 422 E HN 0.575 nan 8.360 nan 0.000 0.468 423 I N -0.254 120.266 120.570 -0.082 0.000 4.885 423 I HA -0.496 3.667 4.170 -0.012 0.000 0.039 423 I C 0.780 176.945 176.117 0.080 0.000 0.634 423 I CA 1.789 63.052 61.300 -0.061 0.000 0.310 423 I CB -1.117 36.790 38.000 -0.155 0.000 0.376 423 I HN 0.242 nan 8.210 nan 0.000 0.151 424 S N 0.000 115.813 115.700 0.189 0.000 2.498 424 S HA 0.000 4.463 4.470 -0.012 0.000 0.327 424 S CA 0.000 58.311 58.200 0.186 0.000 1.107 424 S CB 0.000 63.297 63.200 0.162 0.000 0.593 424 S HN 0.000 nan 8.310 nan 0.000 0.517