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 1do0_1_D DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDKHIIGQD NAKRSVAIAL RNRWRRMQLN EELRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTEVGY VGKEVDSIIR DATA SEQUENCE DLTDAAVKMV RVQAIEKNRY RAEELAEERI LDVLIPPAKN NWGQTEQQQE DATA SEQUENCE PSAARQAFRK KLREGQLDDK EIEIDXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XARKLKIKDA MKLLIEEEAA KLVNPEELKQ DAIDAVEQHG DATA SEQUENCE IVFIDEIDKI CKRGESSGPD VSREGVQRDL LPLVEGCTVS TKHGMVKTDH DATA SEQUENCE ILFIASGAFQ IAKPSDLIPE LQGRLPIRVE LQALTTSDFE RILTEPNASI DATA SEQUENCE TVQYKALMAT EGVNIEFTDS GIKRIAEAAW QVNESTENIG ARRLHTVLER DATA SEQUENCE LMEEISYDAS DLSGQNITID ADYVSKHLDA LVADEDLSRF IL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.026 0.000 1.055 2 S CA 0.000 58.231 58.200 0.051 0.000 1.107 2 S CB 0.000 63.259 63.200 0.098 0.000 0.593 3 E N 2.911 123.099 120.200 -0.019 0.000 2.109 3 E HA 0.511 4.861 4.350 0.000 0.000 0.278 3 E C -0.082 176.369 176.600 -0.250 0.000 0.954 3 E CA -0.127 56.190 56.400 -0.137 0.000 0.779 3 E CB 0.696 30.253 29.700 -0.240 0.000 1.093 3 E HN 0.510 nan 8.360 nan 0.000 0.401 4 M N 0.414 119.900 119.600 -0.189 0.000 2.706 4 M HA 0.599 5.079 4.480 0.000 0.000 0.304 4 M C 0.262 176.435 176.300 -0.211 0.000 1.217 4 M CA -1.019 54.173 55.300 -0.180 0.000 0.922 4 M CB 1.258 33.800 32.600 -0.097 0.000 1.637 4 M HN 0.340 nan 8.290 nan 0.000 0.492 5 T N -2.214 112.231 114.554 -0.181 0.000 2.828 5 T HA 0.341 4.691 4.350 0.000 0.000 0.290 5 T C -2.208 172.439 174.700 -0.088 0.000 1.019 5 T CA -1.282 60.726 62.100 -0.154 0.000 1.031 5 T CB 0.604 69.395 68.868 -0.128 0.000 1.001 5 T HN 0.488 nan 8.240 nan 0.000 0.531 6 P HA -0.096 nan 4.420 nan 0.000 0.215 6 P C 1.691 178.977 177.300 -0.024 0.000 1.157 6 P CA 1.054 64.136 63.100 -0.030 0.000 0.874 6 P CB 0.013 31.704 31.700 -0.016 0.000 0.790 7 R N 0.090 120.573 120.500 -0.028 0.000 2.159 7 R HA -0.178 4.162 4.340 0.000 0.000 0.237 7 R C 1.977 178.263 176.300 -0.023 0.000 1.131 7 R CA 1.527 57.614 56.100 -0.022 0.000 0.982 7 R CB -0.255 30.030 30.300 -0.024 0.000 0.868 7 R HN 0.287 nan 8.270 nan 0.000 0.453 8 E N -0.138 120.042 120.200 -0.034 0.000 2.086 8 E HA -0.116 4.234 4.350 0.000 0.000 0.190 8 E C 2.046 178.633 176.600 -0.022 0.000 0.975 8 E CA 1.040 57.420 56.400 -0.033 0.000 0.813 8 E CB -0.019 29.652 29.700 -0.049 0.000 0.768 8 E HN 0.371 nan 8.360 nan 0.000 0.457 9 I N 1.148 121.705 120.570 -0.022 0.000 2.226 9 I HA -0.250 3.920 4.170 0.000 0.000 0.245 9 I C 2.374 178.493 176.117 0.003 0.000 1.100 9 I CA 0.834 62.129 61.300 -0.008 0.000 1.374 9 I CB -0.242 37.754 38.000 -0.006 0.000 1.057 9 I HN -0.035 nan 8.210 nan 0.000 0.413 10 V N 0.083 119.998 119.914 0.001 0.000 2.490 10 V HA -0.273 3.847 4.120 0.000 0.000 0.250 10 V C 2.522 178.619 176.094 0.006 0.000 1.061 10 V CA 2.034 64.339 62.300 0.008 0.000 1.064 10 V CB -0.603 31.224 31.823 0.007 0.000 0.670 10 V HN 0.378 nan 8.190 nan 0.000 0.461 11 S N -0.699 114.999 115.700 -0.002 0.000 2.368 11 S HA -0.186 4.284 4.470 0.000 0.000 0.225 11 S C 2.032 176.630 174.600 -0.003 0.000 1.030 11 S CA 1.258 59.454 58.200 -0.006 0.000 0.999 11 S CB -0.262 62.931 63.200 -0.012 0.000 0.844 11 S HN 0.584 nan 8.310 nan 0.000 0.459 12 E N 0.842 121.046 120.200 0.006 0.000 2.072 12 E HA -0.047 4.303 4.350 0.000 0.000 0.191 12 E C 2.075 178.706 176.600 0.053 0.000 0.985 12 E CA 0.585 57.000 56.400 0.025 0.000 0.801 12 E CB -0.423 29.294 29.700 0.030 0.000 0.750 12 E HN 0.272 nan 8.360 nan 0.000 0.452 13 L N 1.803 123.052 121.223 0.044 0.000 2.042 13 L HA -0.191 4.149 4.340 0.000 0.000 0.210 13 L C 1.603 178.503 176.870 0.049 0.000 1.076 13 L CA 1.703 56.577 54.840 0.056 0.000 0.749 13 L CB -0.808 41.273 42.059 0.037 0.000 0.893 13 L HN 0.015 nan 8.230 nan 0.000 0.432 14 D N -0.683 119.728 120.400 0.018 0.000 2.384 14 D HA -0.146 4.494 4.640 0.000 0.000 0.222 14 D C 1.929 178.204 176.300 -0.042 0.000 0.976 14 D CA 0.687 54.686 54.000 -0.002 0.000 0.915 14 D CB 0.004 40.800 40.800 -0.008 0.000 0.896 14 D HN 0.373 nan 8.370 nan 0.000 0.523 15 K N -0.673 119.679 120.400 -0.081 0.000 2.418 15 K HA 0.023 4.343 4.320 0.000 0.000 0.195 15 K C 1.168 177.494 176.600 -0.457 0.000 1.035 15 K CA 0.601 56.739 56.287 -0.248 0.000 1.003 15 K CB 0.435 32.752 32.500 -0.304 0.000 0.793 15 K HN 0.296 nan 8.250 nan 0.000 0.494 16 H N -1.154 117.908 119.070 -0.013 0.000 3.266 16 H HA 0.253 4.809 4.556 0.000 0.000 0.246 16 H C 0.040 175.363 175.328 -0.009 0.000 0.998 16 H CA 0.050 56.088 56.048 -0.017 0.000 1.152 16 H CB 1.086 30.830 29.762 -0.029 0.000 1.466 16 H HN -0.055 nan 8.280 nan 0.000 0.481 17 I N 2.959 123.592 120.570 0.104 0.000 2.362 17 I HA 0.162 4.332 4.170 0.000 0.000 0.289 17 I C -0.267 175.879 176.117 0.049 0.000 0.994 17 I CA -0.616 60.726 61.300 0.070 0.000 1.158 17 I CB 2.154 40.192 38.000 0.064 0.000 1.315 17 I HN -0.122 nan 8.210 nan 0.000 0.451 18 I N 5.505 126.105 120.570 0.050 0.000 2.441 18 I HA 0.382 4.552 4.170 0.000 0.000 0.287 18 I C 1.152 177.302 176.117 0.054 0.000 1.049 18 I CA 0.618 61.946 61.300 0.047 0.000 1.381 18 I CB 0.048 38.083 38.000 0.058 0.000 1.409 18 I HN 0.905 nan 8.210 nan 0.000 0.523 19 G N 6.475 115.301 108.800 0.044 0.000 2.569 19 G HA2 -0.269 3.692 3.960 0.000 0.000 0.259 19 G HA3 -0.269 3.692 3.960 0.000 0.000 0.259 19 G C -0.088 174.841 174.900 0.048 0.000 1.263 19 G CA -0.065 45.062 45.100 0.045 0.000 0.928 19 G HN 0.667 nan 8.290 nan 0.000 0.572 20 Q N -1.118 118.714 119.800 0.053 0.000 2.435 20 Q HA -0.231 4.109 4.340 0.000 0.000 0.312 20 Q C 0.810 176.839 176.000 0.048 0.000 1.333 20 Q CA 1.783 57.620 55.803 0.056 0.000 0.883 20 Q CB -1.763 27.015 28.738 0.068 0.000 1.170 20 Q HN 0.933 nan 8.270 nan 0.000 0.443 21 D N 0.687 121.110 120.400 0.039 0.000 2.084 21 D HA -0.143 4.497 4.640 0.000 0.000 0.194 21 D C 1.401 177.721 176.300 0.033 0.000 0.990 21 D CA 2.041 56.060 54.000 0.032 0.000 0.826 21 D CB -0.003 40.811 40.800 0.025 0.000 0.971 21 D HN 0.588 nan 8.370 nan 0.000 0.453 22 N N -0.335 118.385 118.700 0.034 0.000 2.060 22 N HA -0.244 4.496 4.740 0.000 0.000 0.195 22 N C 1.825 177.359 175.510 0.040 0.000 1.028 22 N CA 1.186 54.256 53.050 0.033 0.000 0.861 22 N CB -0.199 38.308 38.487 0.033 0.000 1.029 22 N HN 0.220 nan 8.380 nan 0.000 0.428 23 A N 1.656 124.506 122.820 0.051 0.000 1.877 23 A HA -0.173 4.147 4.320 0.000 0.000 0.216 23 A C 2.006 179.625 177.584 0.058 0.000 1.186 23 A CA 1.387 53.461 52.037 0.062 0.000 0.620 23 A CB -0.369 18.677 19.000 0.077 0.000 0.822 23 A HN 0.206 nan 8.150 nan 0.000 0.443 24 K N -0.663 119.767 120.400 0.050 0.000 2.113 24 K HA -0.173 4.147 4.320 0.000 0.000 0.208 24 K C 2.328 178.949 176.600 0.036 0.000 1.047 24 K CA 1.646 57.959 56.287 0.043 0.000 0.928 24 K CB -0.196 32.325 32.500 0.035 0.000 0.716 24 K HN 0.402 nan 8.250 nan 0.000 0.446 25 R N 0.373 120.892 120.500 0.033 0.000 2.066 25 R HA -0.052 4.288 4.340 0.000 0.000 0.232 25 R C 2.569 178.888 176.300 0.032 0.000 1.131 25 R CA 1.485 57.602 56.100 0.027 0.000 0.955 25 R CB -0.195 30.118 30.300 0.023 0.000 0.851 25 R HN 0.089 nan 8.270 nan 0.000 0.432 26 S N 0.429 116.152 115.700 0.038 0.000 2.359 26 S HA -0.170 4.300 4.470 0.000 0.000 0.222 26 S C 2.087 176.717 174.600 0.049 0.000 1.038 26 S CA 1.566 59.791 58.200 0.043 0.000 1.051 26 S CB -0.441 62.789 63.200 0.050 0.000 0.944 26 S HN 0.082 nan 8.310 nan 0.000 0.433 27 V N 2.024 121.972 119.914 0.058 0.000 2.287 27 V HA -0.265 3.855 4.120 0.000 0.000 0.248 27 V C 2.652 178.775 176.094 0.049 0.000 1.053 27 V CA 1.823 64.162 62.300 0.064 0.000 1.027 27 V CB -1.228 30.639 31.823 0.073 0.000 0.646 27 V HN 0.569 nan 8.190 nan 0.000 0.447 28 A N -0.353 122.489 122.820 0.037 0.000 1.940 28 A HA -0.224 4.096 4.320 0.000 0.000 0.219 28 A C 2.125 179.724 177.584 0.024 0.000 1.176 28 A CA 2.194 54.245 52.037 0.024 0.000 0.631 28 A CB -0.573 18.436 19.000 0.014 0.000 0.814 28 A HN 0.560 nan 8.150 nan 0.000 0.446 29 I N -0.425 120.163 120.570 0.030 0.000 2.252 29 I HA -0.239 3.931 4.170 0.000 0.000 0.245 29 I C 2.974 179.116 176.117 0.042 0.000 1.102 29 I CA 0.907 62.226 61.300 0.033 0.000 1.385 29 I CB -0.393 37.626 38.000 0.031 0.000 1.064 29 I HN 0.346 nan 8.210 nan 0.000 0.414 30 A N 1.071 123.918 122.820 0.045 0.000 1.873 30 A HA -0.215 4.105 4.320 0.000 0.000 0.218 30 A C 2.371 179.984 177.584 0.049 0.000 1.193 30 A CA 1.611 53.678 52.037 0.051 0.000 0.629 30 A CB -0.979 18.058 19.000 0.063 0.000 0.826 30 A HN 0.370 nan 8.150 nan 0.000 0.447 31 L N -1.383 119.868 121.223 0.046 0.000 1.989 31 L HA -0.205 4.135 4.340 0.000 0.000 0.211 31 L C 2.825 179.729 176.870 0.056 0.000 1.071 31 L CA 2.091 56.955 54.840 0.040 0.000 0.749 31 L CB -0.407 41.668 42.059 0.028 0.000 0.890 31 L HN 0.434 nan 8.230 nan 0.000 0.431 32 R N 0.451 120.981 120.500 0.049 0.000 2.193 32 R HA -0.147 4.193 4.340 0.000 0.000 0.229 32 R C 1.723 178.128 176.300 0.174 0.000 1.110 32 R CA 1.494 57.640 56.100 0.076 0.000 0.988 32 R CB -0.479 29.834 30.300 0.021 0.000 0.871 32 R HN 0.450 nan 8.270 nan 0.000 0.458 33 N N -0.645 118.122 118.700 0.111 0.000 2.270 33 N HA -0.057 4.683 4.740 0.000 0.000 0.181 33 N C 1.461 177.012 175.510 0.068 0.000 1.016 33 N CA 0.492 53.597 53.050 0.091 0.000 0.870 33 N CB 0.061 38.576 38.487 0.046 0.000 0.979 33 N HN 0.180 nan 8.380 nan 0.000 0.431 34 R N -0.328 120.211 120.500 0.064 0.000 2.092 34 R HA -0.137 4.203 4.340 0.000 0.000 0.231 34 R C 1.836 178.171 176.300 0.059 0.000 1.119 34 R CA 1.099 57.208 56.100 0.015 0.000 0.970 34 R CB -0.255 30.040 30.300 -0.008 0.000 0.864 34 R HN 0.425 nan 8.270 nan 0.000 0.440 35 W N 1.929 123.196 121.300 -0.056 0.000 2.388 35 W HA -0.123 4.537 4.660 -0.000 0.000 0.294 35 W C 1.878 178.376 176.519 -0.035 0.000 1.212 35 W CA 1.138 58.460 57.345 -0.038 0.000 1.271 35 W CB 0.017 29.462 29.460 -0.025 0.000 1.126 35 W HN -0.135 nan 8.180 nan 0.000 0.535 36 R N 0.003 120.574 120.500 0.119 0.000 2.073 36 R HA -0.150 4.190 4.340 0.000 0.000 0.234 36 R C 2.477 178.622 176.300 -0.258 0.000 1.134 36 R CA 1.674 57.687 56.100 -0.145 0.000 0.952 36 R CB -0.831 29.530 30.300 0.102 0.000 0.850 36 R HN 0.157 nan 8.270 nan 0.000 0.433 37 R N 0.593 120.996 120.500 -0.161 0.000 2.127 37 R HA -0.135 4.205 4.340 0.000 0.000 0.238 37 R C 1.957 178.122 176.300 -0.226 0.000 1.134 37 R CA 1.398 57.386 56.100 -0.187 0.000 0.975 37 R CB -0.105 30.072 30.300 -0.205 0.000 0.865 37 R HN 0.090 nan 8.270 nan 0.000 0.447 38 M N 0.674 120.127 119.600 -0.246 0.000 2.549 38 M HA -0.077 4.403 4.480 0.000 0.000 0.260 38 M C 1.243 177.333 176.300 -0.351 0.000 1.076 38 M CA 1.433 56.588 55.300 -0.243 0.000 1.090 38 M CB 0.231 32.713 32.600 -0.197 0.000 1.418 38 M HN 0.016 nan 8.290 nan 0.000 0.486 39 Q N -0.550 118.957 119.800 -0.489 0.000 2.356 39 Q HA 0.264 4.604 4.340 0.000 0.000 0.205 39 Q C 0.575 176.401 176.000 -0.289 0.000 0.901 39 Q CA 0.172 55.680 55.803 -0.492 0.000 0.938 39 Q CB 0.138 28.402 28.738 -0.791 0.000 1.081 39 Q HN 0.436 nan 8.270 nan 0.000 0.517 40 L N 1.476 122.558 121.223 -0.234 0.000 2.464 40 L HA 0.080 4.420 4.340 0.000 0.000 0.224 40 L C 1.100 177.891 176.870 -0.132 0.000 1.219 40 L CA -0.372 54.371 54.840 -0.162 0.000 0.831 40 L CB 0.052 42.024 42.059 -0.146 0.000 1.284 40 L HN 0.189 nan 8.230 nan 0.000 0.522 41 N N -1.265 117.375 118.700 -0.100 0.000 2.448 41 N HA 0.061 4.801 4.740 0.000 0.000 0.274 41 N C 0.527 175.989 175.510 -0.080 0.000 1.239 41 N CA -0.783 52.222 53.050 -0.076 0.000 0.982 41 N CB 1.117 39.572 38.487 -0.052 0.000 1.199 41 N HN 0.661 nan 8.380 nan 0.000 0.576 42 E N 0.284 120.453 120.200 -0.051 0.000 2.051 42 E HA -0.333 4.017 4.350 0.000 0.000 0.192 42 E C 1.578 178.166 176.600 -0.020 0.000 0.991 42 E CA 1.441 57.821 56.400 -0.034 0.000 0.799 42 E CB -0.169 29.537 29.700 0.011 0.000 0.748 42 E HN 0.783 nan 8.360 nan 0.000 0.449 43 E N 0.032 120.226 120.200 -0.010 0.000 2.095 43 E HA -0.265 4.085 4.350 0.000 0.000 0.212 43 E C 2.177 178.774 176.600 -0.004 0.000 1.044 43 E CA 2.238 58.638 56.400 0.001 0.000 0.857 43 E CB -0.161 29.535 29.700 -0.007 0.000 0.764 43 E HN 0.295 nan 8.360 nan 0.000 0.462 44 L N 0.015 121.216 121.223 -0.036 0.000 2.127 44 L HA 0.026 4.366 4.340 0.000 0.000 0.203 44 L C 2.649 179.468 176.870 -0.086 0.000 1.080 44 L CA 0.851 55.663 54.840 -0.048 0.000 0.768 44 L CB -0.437 41.587 42.059 -0.058 0.000 0.924 44 L HN 0.029 nan 8.230 nan 0.000 0.444 45 R N -0.304 120.100 120.500 -0.161 0.000 2.234 45 R HA -0.255 4.085 4.340 0.000 0.000 0.262 45 R C 1.720 177.832 176.300 -0.313 0.000 1.150 45 R CA 1.913 57.838 56.100 -0.292 0.000 0.981 45 R CB -0.580 29.455 30.300 -0.440 0.000 0.899 45 R HN 0.524 nan 8.270 nan 0.000 0.458 46 H N -1.539 117.561 119.070 0.050 0.000 2.705 46 H HA 0.163 4.719 4.556 0.000 0.000 0.269 46 H C 0.636 175.990 175.328 0.044 0.000 0.998 46 H CA 0.076 56.173 56.048 0.083 0.000 1.193 46 H CB 0.809 30.612 29.762 0.068 0.000 1.485 46 H HN 0.049 nan 8.280 nan 0.000 0.521 47 E N 1.231 121.483 120.200 0.085 0.000 2.496 47 E HA 0.173 4.523 4.350 0.000 0.000 0.202 47 E C -0.444 176.163 176.600 0.012 0.000 1.021 47 E CA -0.212 56.217 56.400 0.049 0.000 1.015 47 E CB 0.616 30.336 29.700 0.033 0.000 1.102 47 E HN 0.003 nan 8.360 nan 0.000 0.452 48 V N 2.128 122.041 119.914 -0.002 0.000 2.304 48 V HA 0.126 4.246 4.120 0.000 0.000 0.278 48 V C 0.263 176.339 176.094 -0.031 0.000 1.018 48 V CA -0.693 61.585 62.300 -0.036 0.000 0.814 48 V CB 1.283 33.055 31.823 -0.086 0.000 1.021 48 V HN 0.209 nan 8.190 nan 0.000 0.440 49 T N 4.808 119.353 114.554 -0.014 0.000 2.769 49 T HA 0.361 4.712 4.350 0.000 0.000 0.293 49 T C -1.991 172.699 174.700 -0.016 0.000 0.931 49 T CA -1.105 60.991 62.100 -0.006 0.000 1.139 49 T CB 0.830 69.695 68.868 -0.005 0.000 0.881 49 T HN 0.370 nan 8.240 nan 0.000 0.532 50 P HA 0.150 nan 4.420 nan 0.000 0.272 50 P C -0.186 177.123 177.300 0.015 0.000 1.243 50 P CA -0.356 62.743 63.100 -0.001 0.000 0.803 50 P CB 0.357 32.080 31.700 0.039 0.000 0.974 51 K N 1.663 122.081 120.400 0.029 0.000 2.602 51 K HA 0.283 4.603 4.320 0.000 0.000 0.201 51 K C -0.463 176.171 176.600 0.057 0.000 1.070 51 K CA -0.446 55.861 56.287 0.033 0.000 1.026 51 K CB -0.256 32.260 32.500 0.025 0.000 1.534 51 K HN 0.337 nan 8.250 nan 0.000 0.560 52 N N 2.216 120.957 118.700 0.070 0.000 2.441 52 N HA 0.092 4.832 4.740 0.000 0.000 0.251 52 N C 0.536 176.090 175.510 0.073 0.000 1.242 52 N CA 0.190 53.303 53.050 0.105 0.000 0.898 52 N CB 1.019 39.578 38.487 0.119 0.000 1.100 52 N HN 0.263 nan 8.380 nan 0.000 0.443 53 I N 0.738 121.358 120.570 0.083 0.000 2.783 53 I HA 0.363 4.533 4.170 0.000 0.000 0.312 53 I C 0.134 176.277 176.117 0.044 0.000 0.988 53 I CA -0.812 60.524 61.300 0.060 0.000 1.182 53 I CB 1.013 39.055 38.000 0.069 0.000 1.368 53 I HN 0.277 nan 8.210 nan 0.000 0.511 54 L N 4.702 125.948 121.223 0.039 0.000 2.457 54 L HA 0.486 4.826 4.340 0.000 0.000 0.266 54 L C -1.000 175.908 176.870 0.064 0.000 0.979 54 L CA -0.285 54.583 54.840 0.047 0.000 0.857 54 L CB 1.371 43.454 42.059 0.039 0.000 1.213 54 L HN 0.510 nan 8.230 nan 0.000 0.418 55 M N 6.034 125.678 119.600 0.073 0.000 2.144 55 M HA 0.493 4.973 4.480 0.000 0.000 0.356 55 M C -0.841 175.564 176.300 0.175 0.000 1.217 55 M CA -0.120 55.244 55.300 0.107 0.000 1.087 55 M CB 1.287 33.956 32.600 0.115 0.000 1.609 55 M HN 0.484 nan 8.290 nan 0.000 0.467 56 I N 2.576 123.246 120.570 0.167 0.000 2.389 56 I HA 0.813 4.983 4.170 0.000 0.000 0.288 56 I C 0.269 176.489 176.117 0.172 0.000 0.999 56 I CA -0.476 60.966 61.300 0.236 0.000 1.129 56 I CB 1.754 39.841 38.000 0.145 0.000 1.288 56 I HN 0.822 nan 8.210 nan 0.000 0.444 57 G N 5.738 114.643 108.800 0.175 0.000 2.411 57 G HA2 0.463 4.423 3.960 0.000 0.000 0.295 57 G HA3 0.463 4.423 3.960 0.000 0.000 0.295 57 G C -3.356 171.609 174.900 0.108 0.000 1.542 57 G CA -0.816 44.361 45.100 0.128 0.000 0.814 57 G HN 0.237 nan 8.290 nan 0.000 0.557 58 P HA 0.313 nan 4.420 nan 0.000 0.274 58 P C 0.495 177.834 177.300 0.066 0.000 1.264 58 P CA -0.016 63.123 63.100 0.066 0.000 0.795 58 P CB 0.339 32.074 31.700 0.058 0.000 1.064 59 T N -0.420 114.162 114.554 0.047 0.000 2.868 59 T HA 0.384 4.734 4.350 0.000 0.000 0.292 59 T C 1.136 175.868 174.700 0.053 0.000 1.028 59 T CA 0.771 62.898 62.100 0.045 0.000 1.059 59 T CB -0.202 68.680 68.868 0.023 0.000 0.991 59 T HN 0.810 nan 8.240 nan 0.000 0.531 60 G N 0.479 109.309 108.800 0.051 0.000 2.258 60 G HA2 -0.259 3.701 3.960 0.000 0.000 0.274 60 G HA3 -0.259 3.701 3.960 0.000 0.000 0.274 60 G C 0.738 175.684 174.900 0.076 0.000 1.021 60 G CA 0.583 45.711 45.100 0.048 0.000 0.798 60 G HN 1.226 nan 8.290 nan 0.000 0.507 61 V N -4.017 115.950 119.914 0.089 0.000 3.578 61 V HA 0.673 4.793 4.120 0.000 0.000 0.290 61 V C 1.675 177.826 176.094 0.094 0.000 1.376 61 V CA 1.201 63.565 62.300 0.106 0.000 1.083 61 V CB 0.260 32.148 31.823 0.109 0.000 0.911 61 V HN 2.087 nan 8.190 nan 0.000 0.433 62 G N 0.640 109.488 108.800 0.080 0.000 2.175 62 G HA2 -0.207 3.753 3.960 0.000 0.000 0.182 62 G HA3 -0.207 3.753 3.960 0.000 0.000 0.182 62 G C 0.669 175.618 174.900 0.081 0.000 1.003 62 G CA 0.271 45.411 45.100 0.067 0.000 0.666 62 G HN 0.455 nan 8.290 nan 0.000 0.506 63 K N -0.038 120.439 120.400 0.127 0.000 2.002 63 K HA -0.050 4.270 4.320 0.000 0.000 0.209 63 K C 2.500 179.223 176.600 0.206 0.000 1.048 63 K CA 1.866 58.286 56.287 0.223 0.000 0.930 63 K CB -0.346 32.341 32.500 0.312 0.000 0.714 63 K HN 0.290 nan 8.250 nan 0.000 0.438 64 T N 1.051 115.598 114.554 -0.011 0.000 2.777 64 T HA -0.139 4.211 4.350 0.000 0.000 0.266 64 T C 1.724 176.248 174.700 -0.294 0.000 1.040 64 T CA 1.381 63.194 62.100 -0.479 0.000 1.141 64 T CB -0.165 68.399 68.868 -0.507 0.000 0.868 64 T HN 0.223 nan 8.240 nan 0.000 0.444 65 E N 1.356 121.466 120.200 -0.150 0.000 2.033 65 E HA -0.137 4.213 4.350 0.000 0.000 0.199 65 E C 1.996 178.520 176.600 -0.126 0.000 1.011 65 E CA 1.358 57.679 56.400 -0.132 0.000 0.815 65 E CB -0.657 29.012 29.700 -0.052 0.000 0.755 65 E HN 0.517 nan 8.360 nan 0.000 0.451 66 I N 0.381 120.928 120.570 -0.038 0.000 2.113 66 I HA -0.392 3.778 4.170 0.000 0.000 0.242 66 I C 2.433 178.528 176.117 -0.037 0.000 1.064 66 I CA 1.511 62.808 61.300 -0.006 0.000 1.320 66 I CB -0.673 37.363 38.000 0.061 0.000 1.028 66 I HN 0.206 nan 8.210 nan 0.000 0.406 67 A N 0.818 123.638 122.820 -0.000 0.000 1.892 67 A HA -0.235 4.085 4.320 0.000 0.000 0.218 67 A C 2.426 179.798 177.584 -0.353 0.000 1.188 67 A CA 1.777 53.828 52.037 0.023 0.000 0.631 67 A CB -0.655 18.550 19.000 0.341 0.000 0.822 67 A HN 0.349 nan 8.150 nan 0.000 0.447 68 R N -1.016 119.112 120.500 -0.619 0.000 2.088 68 R HA -0.117 4.223 4.340 0.000 0.000 0.232 68 R C 2.346 178.363 176.300 -0.472 0.000 1.136 68 R CA 1.482 57.066 56.100 -0.860 0.000 0.926 68 R CB -0.448 29.483 30.300 -0.615 0.000 0.837 68 R HN 0.375 nan 8.270 nan 0.000 0.429 69 R N 1.053 121.371 120.500 -0.304 0.000 2.159 69 R HA -0.107 4.233 4.340 0.000 0.000 0.237 69 R C 2.207 178.430 176.300 -0.128 0.000 1.131 69 R CA 0.815 56.789 56.100 -0.210 0.000 0.982 69 R CB -0.780 29.429 30.300 -0.151 0.000 0.868 69 R HN 0.335 nan 8.270 nan 0.000 0.453 70 L N 0.439 121.597 121.223 -0.109 0.000 2.131 70 L HA 0.029 4.369 4.340 0.000 0.000 0.206 70 L C 1.980 178.827 176.870 -0.037 0.000 1.087 70 L CA 1.632 56.449 54.840 -0.039 0.000 0.767 70 L CB -0.724 41.338 42.059 0.005 0.000 0.917 70 L HN 0.088 nan 8.230 nan 0.000 0.441 71 A N 0.285 123.045 122.820 -0.100 0.000 1.972 71 A HA -0.209 4.111 4.320 0.000 0.000 0.219 71 A C 2.108 179.671 177.584 -0.035 0.000 1.169 71 A CA 1.506 53.518 52.037 -0.042 0.000 0.635 71 A CB -0.264 18.652 19.000 -0.139 0.000 0.810 71 A HN 0.356 nan 8.150 nan 0.000 0.446 72 K N 0.104 120.448 120.400 -0.095 0.000 1.984 72 K HA -0.077 4.243 4.320 0.000 0.000 0.209 72 K C 1.834 178.420 176.600 -0.023 0.000 1.046 72 K CA 1.518 57.764 56.287 -0.068 0.000 0.934 72 K CB -0.959 31.471 32.500 -0.118 0.000 0.717 72 K HN 0.565 nan 8.250 nan 0.000 0.438 73 L N -1.113 120.099 121.223 -0.019 0.000 2.187 73 L HA 0.022 4.362 4.340 0.000 0.000 0.213 73 L C 2.021 178.907 176.870 0.026 0.000 1.100 73 L CA 2.112 56.955 54.840 0.006 0.000 0.765 73 L CB -1.147 40.918 42.059 0.009 0.000 0.904 73 L HN 0.040 nan 8.230 nan 0.000 0.437 74 A N -0.220 122.622 122.820 0.036 0.000 2.016 74 A HA -0.099 4.221 4.320 0.000 0.000 0.217 74 A C 1.296 178.947 177.584 0.112 0.000 1.162 74 A CA 0.786 52.870 52.037 0.077 0.000 0.662 74 A CB -0.551 18.499 19.000 0.082 0.000 0.812 74 A HN 0.725 nan 8.150 nan 0.000 0.450 75 N N -1.270 117.471 118.700 0.069 0.000 2.726 75 N HA -0.149 4.591 4.740 0.000 0.000 0.253 75 N C -0.313 175.249 175.510 0.088 0.000 1.059 75 N CA 0.718 53.803 53.050 0.059 0.000 0.701 75 N CB -1.371 37.145 38.487 0.049 0.000 0.899 75 N HN 0.858 nan 8.380 nan 0.000 0.548 76 A N 1.284 124.168 122.820 0.107 0.000 2.380 76 A HA 0.786 5.106 4.320 0.000 0.000 0.315 76 A C -2.467 175.192 177.584 0.124 0.000 1.101 76 A CA -1.234 50.886 52.037 0.139 0.000 0.771 76 A CB 1.487 20.608 19.000 0.201 0.000 1.287 76 A HN 0.226 nan 8.150 nan 0.000 0.436 77 P HA 0.251 nan 4.420 nan 0.000 0.267 77 P C -1.114 176.268 177.300 0.137 0.000 1.205 77 P CA 0.445 63.598 63.100 0.088 0.000 0.765 77 P CB 0.332 32.053 31.700 0.036 0.000 0.828 78 F N 5.018 124.959 119.950 -0.015 0.000 2.546 78 F HA 0.674 5.201 4.527 0.000 0.000 0.320 78 F C -1.031 174.757 175.800 -0.020 0.000 1.076 78 F CA -1.194 56.795 58.000 -0.018 0.000 0.928 78 F CB 1.479 40.467 39.000 -0.021 0.000 1.189 78 F HN 0.213 nan 8.300 nan 0.000 0.465 79 I N 4.601 124.628 120.570 -0.904 0.000 2.802 79 I HA 0.432 4.602 4.170 0.000 0.000 0.298 79 I C -1.875 173.768 176.117 -0.790 0.000 1.176 79 I CA -0.542 60.409 61.300 -0.581 0.000 1.025 79 I CB 2.106 39.939 38.000 -0.278 0.000 1.243 79 I HN 0.638 nan 8.210 nan 0.000 0.424 80 K N 6.679 126.871 120.400 -0.347 0.000 2.559 80 K HA 0.646 4.966 4.320 0.000 0.000 0.249 80 K C -1.876 174.729 176.600 0.009 0.000 0.958 80 K CA -0.559 55.658 56.287 -0.117 0.000 0.901 80 K CB 1.271 33.777 32.500 0.011 0.000 1.124 80 K HN 0.509 nan 8.250 nan 0.000 0.437 81 V N 2.478 122.432 119.914 0.065 0.000 2.743 81 V HA 0.289 4.409 4.120 0.000 0.000 0.301 81 V C -0.087 176.061 176.094 0.090 0.000 1.057 81 V CA -0.770 61.580 62.300 0.084 0.000 1.006 81 V CB 1.476 33.409 31.823 0.184 0.000 1.024 81 V HN 0.735 nan 8.190 nan 0.000 0.473 82 E N 1.948 122.147 120.200 -0.000 0.000 2.267 82 E HA 0.582 4.932 4.350 0.000 0.000 0.241 82 E C 1.040 177.616 176.600 -0.039 0.000 0.950 82 E CA 0.343 56.737 56.400 -0.009 0.000 0.776 82 E CB 0.663 30.333 29.700 -0.051 0.000 1.207 82 E HN 0.820 nan 8.360 nan 0.000 0.436 83 A N 2.297 125.155 122.820 0.063 0.000 1.885 83 A HA -0.436 3.884 4.320 0.000 0.000 0.260 83 A C 2.154 179.797 177.584 0.097 0.000 2.398 83 A CA 3.167 55.282 52.037 0.130 0.000 0.786 83 A CB -1.687 17.358 19.000 0.074 0.000 0.834 83 A HN 0.666 nan 8.150 nan 0.000 0.548 84 T N -2.302 112.248 114.554 -0.006 0.000 2.915 84 T HA -0.115 4.235 4.350 0.000 0.000 0.269 84 T C 1.684 176.313 174.700 -0.118 0.000 1.071 84 T CA 1.532 63.617 62.100 -0.024 0.000 1.132 84 T CB -0.321 68.529 68.868 -0.030 0.000 0.878 84 T HN 0.639 nan 8.240 nan 0.000 0.479 85 K N 0.542 120.756 120.400 -0.311 0.000 2.242 85 K HA -0.165 4.155 4.320 0.000 0.000 0.206 85 K C 0.988 177.318 176.600 -0.449 0.000 1.045 85 K CA 1.344 57.349 56.287 -0.470 0.000 0.930 85 K CB -0.360 31.698 32.500 -0.737 0.000 0.726 85 K HN 0.485 nan 8.250 nan 0.000 0.462 86 F N 0.716 120.676 119.950 0.016 0.000 2.765 86 F HA 0.047 4.574 4.527 0.000 0.000 0.302 86 F C 1.127 176.952 175.800 0.041 0.000 1.111 86 F CA 0.219 58.235 58.000 0.026 0.000 1.359 86 F CB -0.241 38.772 39.000 0.021 0.000 1.097 86 F HN -0.095 nan 8.300 nan 0.000 0.577 87 T N 0.053 114.703 114.554 0.160 0.000 2.922 87 T HA 0.543 4.893 4.350 0.000 0.000 0.285 87 T C -0.360 174.451 174.700 0.185 0.000 1.005 87 T CA -0.535 61.652 62.100 0.146 0.000 1.061 87 T CB 1.736 70.670 68.868 0.110 0.000 1.007 87 T HN 0.257 nan 8.240 nan 0.000 0.502 88 E N 1.867 122.176 120.200 0.182 0.000 2.716 88 E HA 0.098 4.448 4.350 0.000 0.000 0.379 88 E C 0.029 176.634 176.600 0.009 0.000 0.969 88 E CA -0.749 55.800 56.400 0.248 0.000 0.735 88 E CB 0.259 30.161 29.700 0.337 0.000 1.498 88 E HN 0.625 nan 8.360 nan 0.000 0.395 89 V N 0.524 120.380 119.914 -0.096 0.000 3.573 89 V HA 0.458 4.578 4.120 0.000 0.000 0.270 89 V C 0.934 176.871 176.094 -0.262 0.000 1.221 89 V CA 1.466 63.685 62.300 -0.135 0.000 1.163 89 V CB -0.005 31.760 31.823 -0.096 0.000 0.847 89 V HN 0.693 nan 8.190 nan 0.000 0.468 90 G N -1.521 106.968 108.800 -0.518 0.000 5.103 90 G HA2 0.384 4.344 3.960 0.000 0.000 0.233 90 G HA3 0.384 4.344 3.960 0.000 0.000 0.233 90 G C -0.510 174.022 174.900 -0.614 0.000 0.910 90 G CA -0.076 44.695 45.100 -0.549 0.000 0.763 90 G HN 0.417 nan 8.290 nan 0.000 0.290 91 Y N -1.466 118.839 120.300 0.009 0.000 3.013 91 Y HA 0.631 5.181 4.550 0.000 0.000 0.310 91 Y C 1.197 177.106 175.900 0.015 0.000 1.450 91 Y CA -0.994 57.112 58.100 0.009 0.000 1.091 91 Y CB 0.516 38.980 38.460 0.005 0.000 1.373 91 Y HN -0.184 nan 8.280 nan 0.000 0.590 92 V N -0.401 119.646 119.914 0.221 0.000 2.922 92 V HA 0.260 4.380 4.120 0.000 0.000 0.242 92 V C 0.488 176.661 176.094 0.131 0.000 1.094 92 V CA 0.523 62.899 62.300 0.128 0.000 1.106 92 V CB -0.386 31.492 31.823 0.092 0.000 0.799 92 V HN 1.051 nan 8.190 nan 0.000 0.474 93 G N 2.828 111.710 108.800 0.137 0.000 2.505 93 G HA2 -0.264 3.696 3.960 0.000 0.000 0.191 93 G HA3 -0.264 3.696 3.960 0.000 0.000 0.191 93 G C -0.064 174.928 174.900 0.154 0.000 0.542 93 G CA 0.126 45.301 45.100 0.125 0.000 0.917 93 G HN 0.434 nan 8.290 nan 0.000 0.336 94 K N 0.561 121.038 120.400 0.129 0.000 2.584 94 K HA -0.012 4.308 4.320 0.000 0.000 0.277 94 K C 0.643 177.420 176.600 0.294 0.000 0.960 94 K CA 0.554 56.945 56.287 0.174 0.000 0.975 94 K CB 0.357 32.945 32.500 0.146 0.000 0.885 94 K HN 0.583 nan 8.250 nan 0.000 0.515 95 E N 1.151 121.463 120.200 0.185 0.000 2.200 95 E HA 0.058 4.408 4.350 0.000 0.000 0.283 95 E C 0.665 177.271 176.600 0.010 0.000 1.015 95 E CA -0.153 56.301 56.400 0.090 0.000 0.819 95 E CB 1.247 30.968 29.700 0.035 0.000 1.081 95 E HN 0.344 nan 8.360 nan 0.000 0.397 96 V N 4.163 123.899 119.914 -0.298 0.000 2.481 96 V HA -0.384 3.736 4.120 0.000 0.000 0.263 96 V C 1.175 177.165 176.094 -0.173 0.000 1.108 96 V CA 2.267 64.240 62.300 -0.546 0.000 1.113 96 V CB -0.722 30.715 31.823 -0.642 0.000 0.684 96 V HN 0.708 nan 8.190 nan 0.000 0.467 97 D N 0.734 121.087 120.400 -0.079 0.000 2.191 97 D HA -0.248 4.392 4.640 0.000 0.000 0.190 97 D C 2.321 178.626 176.300 0.008 0.000 1.007 97 D CA 2.033 56.018 54.000 -0.025 0.000 0.865 97 D CB -0.458 40.339 40.800 -0.005 0.000 0.929 97 D HN 0.683 nan 8.370 nan 0.000 0.447 98 S N 0.309 116.038 115.700 0.048 0.000 2.409 98 S HA -0.284 4.186 4.470 0.000 0.000 0.237 98 S C 2.128 176.774 174.600 0.076 0.000 1.060 98 S CA 1.181 59.431 58.200 0.083 0.000 1.052 98 S CB -0.871 62.426 63.200 0.163 0.000 0.871 98 S HN 0.375 nan 8.310 nan 0.000 0.465 99 I N 1.731 122.357 120.570 0.094 0.000 2.118 99 I HA -0.194 3.976 4.170 0.000 0.000 0.241 99 I C 2.310 178.436 176.117 0.016 0.000 1.070 99 I CA 1.456 62.803 61.300 0.079 0.000 1.327 99 I CB -0.613 37.444 38.000 0.095 0.000 1.034 99 I HN 0.308 nan 8.210 nan 0.000 0.405 100 I N 0.292 120.871 120.570 0.015 0.000 2.439 100 I HA -0.169 4.001 4.170 0.000 0.000 0.251 100 I C 2.624 178.718 176.117 -0.038 0.000 1.139 100 I CA 1.254 62.550 61.300 -0.008 0.000 1.438 100 I CB -1.396 36.611 38.000 0.010 0.000 1.085 100 I HN 0.289 nan 8.210 nan 0.000 0.427 101 R N 1.311 121.794 120.500 -0.028 0.000 2.088 101 R HA -0.178 4.162 4.340 0.000 0.000 0.232 101 R C 1.918 178.173 176.300 -0.075 0.000 1.136 101 R CA 1.778 57.847 56.100 -0.053 0.000 0.926 101 R CB -0.707 29.584 30.300 -0.015 0.000 0.837 101 R HN 0.358 nan 8.270 nan 0.000 0.429 102 D N 1.195 121.572 120.400 -0.037 0.000 2.127 102 D HA -0.210 4.430 4.640 0.000 0.000 0.190 102 D C 2.011 178.273 176.300 -0.063 0.000 1.000 102 D CA 0.986 54.962 54.000 -0.039 0.000 0.839 102 D CB -0.584 40.206 40.800 -0.018 0.000 0.955 102 D HN 0.114 nan 8.370 nan 0.000 0.446 103 L N 0.638 121.819 121.223 -0.070 0.000 2.089 103 L HA -0.240 4.100 4.340 0.000 0.000 0.213 103 L C 2.258 179.078 176.870 -0.082 0.000 1.079 103 L CA 1.564 56.355 54.840 -0.081 0.000 0.758 103 L CB -0.388 41.615 42.059 -0.092 0.000 0.891 103 L HN 0.142 nan 8.230 nan 0.000 0.433 104 T N -1.297 113.187 114.554 -0.116 0.000 2.737 104 T HA -0.166 4.184 4.350 0.000 0.000 0.265 104 T C 1.395 175.967 174.700 -0.214 0.000 1.038 104 T CA 1.346 63.338 62.100 -0.180 0.000 1.144 104 T CB -0.305 68.395 68.868 -0.279 0.000 0.866 104 T HN 0.336 nan 8.240 nan 0.000 0.434 105 D N 1.572 121.844 120.400 -0.213 0.000 2.149 105 D HA -0.031 4.609 4.640 0.000 0.000 0.198 105 D C 2.306 178.585 176.300 -0.034 0.000 0.990 105 D CA 1.219 55.151 54.000 -0.113 0.000 0.839 105 D CB -0.486 40.283 40.800 -0.052 0.000 0.948 105 D HN 0.422 nan 8.370 nan 0.000 0.460 106 A N 0.825 123.621 122.820 -0.039 0.000 1.930 106 A HA 0.003 4.324 4.320 0.000 0.000 0.217 106 A C 2.300 179.884 177.584 -0.000 0.000 1.175 106 A CA 2.011 54.042 52.037 -0.011 0.000 0.627 106 A CB -0.609 18.383 19.000 -0.012 0.000 0.815 106 A HN 0.236 nan 8.150 nan 0.000 0.443 107 A N -0.467 122.344 122.820 -0.015 0.000 1.898 107 A HA 0.017 4.337 4.320 0.000 0.000 0.216 107 A C 2.203 179.796 177.584 0.014 0.000 1.181 107 A CA 1.677 53.712 52.037 -0.002 0.000 0.620 107 A CB -0.986 18.006 19.000 -0.014 0.000 0.819 107 A HN 0.383 nan 8.150 nan 0.000 0.442 108 V N 0.529 120.461 119.914 0.029 0.000 2.324 108 V HA -0.296 3.824 4.120 0.000 0.000 0.250 108 V C 2.638 178.763 176.094 0.052 0.000 1.060 108 V CA 2.326 64.672 62.300 0.076 0.000 1.042 108 V CB -0.649 31.279 31.823 0.176 0.000 0.650 108 V HN 0.450 nan 8.190 nan 0.000 0.450 109 K N -0.342 120.082 120.400 0.040 0.000 1.991 109 K HA -0.152 4.168 4.320 0.000 0.000 0.212 109 K C 2.205 178.817 176.600 0.020 0.000 1.049 109 K CA 2.042 58.346 56.287 0.029 0.000 0.932 109 K CB -0.569 31.944 32.500 0.023 0.000 0.717 109 K HN 0.427 nan 8.250 nan 0.000 0.441 110 M N 0.490 120.100 119.600 0.017 0.000 2.089 110 M HA -0.238 4.242 4.480 0.000 0.000 0.257 110 M C 2.281 178.586 176.300 0.008 0.000 1.071 110 M CA 1.712 57.019 55.300 0.011 0.000 1.096 110 M CB -0.627 31.980 32.600 0.011 0.000 1.330 110 M HN -0.101 nan 8.290 nan 0.000 0.403 111 V N 0.084 120.004 119.914 0.010 0.000 2.255 111 V HA -0.296 3.824 4.120 0.000 0.000 0.247 111 V C 2.320 178.421 176.094 0.011 0.000 1.051 111 V CA 1.933 64.237 62.300 0.008 0.000 1.018 111 V CB -0.844 30.987 31.823 0.014 0.000 0.641 111 V HN 0.427 nan 8.190 nan 0.000 0.445 112 R N -0.059 120.450 120.500 0.016 0.000 2.148 112 R HA -0.192 4.148 4.340 0.000 0.000 0.230 112 R C 2.206 178.512 176.300 0.010 0.000 1.120 112 R CA 2.205 58.313 56.100 0.014 0.000 0.902 112 R CB -1.004 29.305 30.300 0.016 0.000 0.839 112 R HN 0.417 nan 8.270 nan 0.000 0.431 113 V N 1.097 121.017 119.914 0.009 0.000 2.546 113 V HA -0.276 3.844 4.120 0.000 0.000 0.254 113 V C 2.306 178.404 176.094 0.007 0.000 1.076 113 V CA 1.857 64.161 62.300 0.007 0.000 1.087 113 V CB -0.630 31.196 31.823 0.005 0.000 0.674 113 V HN 0.345 nan 8.190 nan 0.000 0.470 114 Q N 0.479 120.283 119.800 0.006 0.000 1.993 114 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 114 Q C 2.338 178.343 176.000 0.008 0.000 0.984 114 Q CA 2.252 58.059 55.803 0.005 0.000 0.837 114 Q CB -0.707 28.031 28.738 0.001 0.000 0.902 114 Q HN 0.581 nan 8.270 nan 0.000 0.423 115 A N 0.338 123.162 122.820 0.008 0.000 1.865 115 A HA -0.214 4.106 4.320 0.000 0.000 0.217 115 A C 2.085 179.677 177.584 0.014 0.000 1.191 115 A CA 1.705 53.748 52.037 0.010 0.000 0.623 115 A CB -1.023 17.983 19.000 0.009 0.000 0.826 115 A HN 0.470 nan 8.150 nan 0.000 0.444 116 I N -0.465 120.113 120.570 0.012 0.000 2.043 116 I HA -0.288 3.882 4.170 0.000 0.000 0.231 116 I C 2.368 178.497 176.117 0.019 0.000 1.024 116 I CA 1.741 63.049 61.300 0.014 0.000 1.309 116 I CB -0.636 37.370 38.000 0.009 0.000 1.030 116 I HN 0.300 nan 8.210 nan 0.000 0.389 117 E N 0.721 120.930 120.200 0.016 0.000 2.393 117 E HA -0.257 4.093 4.350 0.000 0.000 0.201 117 E C 1.846 178.464 176.600 0.030 0.000 1.025 117 E CA 0.955 57.368 56.400 0.021 0.000 0.856 117 E CB -0.308 29.401 29.700 0.015 0.000 0.771 117 E HN 0.462 nan 8.360 nan 0.000 0.526 118 K N 1.322 121.738 120.400 0.027 0.000 1.991 118 K HA -0.081 4.239 4.320 0.000 0.000 0.207 118 K C 0.958 177.583 176.600 0.042 0.000 1.045 118 K CA 1.386 57.690 56.287 0.029 0.000 0.937 118 K CB 0.149 32.661 32.500 0.020 0.000 0.720 118 K HN 0.065 nan 8.250 nan 0.000 0.438 119 N N 0.430 119.156 118.700 0.043 0.000 2.699 119 N HA 0.019 4.759 4.740 0.000 0.000 0.317 119 N C 0.445 175.998 175.510 0.072 0.000 1.661 119 N CA -0.208 52.877 53.050 0.059 0.000 0.979 119 N CB 0.871 39.383 38.487 0.042 0.000 1.329 119 N HN 0.168 nan 8.380 nan 0.000 0.497 120 R N -0.222 120.324 120.500 0.077 0.000 2.090 120 R HA -0.094 4.246 4.340 0.000 0.000 0.228 120 R C 1.097 177.444 176.300 0.079 0.000 1.110 120 R CA 0.754 56.887 56.100 0.055 0.000 0.973 120 R CB -0.177 30.141 30.300 0.029 0.000 0.869 120 R HN 0.233 nan 8.270 nan 0.000 0.440 121 Y N 1.522 121.825 120.300 0.006 0.000 2.128 121 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 121 Y C 2.360 178.265 175.900 0.009 0.000 1.154 121 Y CA 1.630 59.735 58.100 0.008 0.000 1.149 121 Y CB -0.090 38.375 38.460 0.008 0.000 0.976 121 Y HN -0.031 nan 8.280 nan 0.000 0.505 122 R N -0.118 120.530 120.500 0.246 0.000 2.103 122 R HA -0.211 4.129 4.340 0.000 0.000 0.242 122 R C 2.291 178.654 176.300 0.104 0.000 1.142 122 R CA 1.186 57.375 56.100 0.148 0.000 0.960 122 R CB -1.032 29.319 30.300 0.084 0.000 0.858 122 R HN 0.452 nan 8.270 nan 0.000 0.439 123 A N 1.045 123.910 122.820 0.075 0.000 1.821 123 A HA -0.208 4.112 4.320 0.000 0.000 0.215 123 A C 2.066 179.666 177.584 0.027 0.000 1.214 123 A CA 1.442 53.503 52.037 0.040 0.000 0.608 123 A CB -0.815 18.199 19.000 0.023 0.000 0.862 123 A HN 0.431 nan 8.150 nan 0.000 0.448 124 E N -0.206 119.993 120.200 -0.003 0.000 2.164 124 E HA -0.337 4.013 4.350 0.000 0.000 0.206 124 E C 1.937 178.529 176.600 -0.013 0.000 1.032 124 E CA 1.956 58.333 56.400 -0.040 0.000 0.832 124 E CB -0.214 29.411 29.700 -0.125 0.000 0.742 124 E HN 0.736 nan 8.360 nan 0.000 0.460 125 E N 0.096 120.318 120.200 0.037 0.000 2.012 125 E HA -0.211 4.139 4.350 0.000 0.000 0.197 125 E C 2.388 179.027 176.600 0.066 0.000 1.007 125 E CA 1.607 58.063 56.400 0.092 0.000 0.816 125 E CB -0.177 29.646 29.700 0.205 0.000 0.762 125 E HN 0.353 nan 8.360 nan 0.000 0.451 126 L N 0.470 121.731 121.223 0.064 0.000 2.079 126 L HA -0.219 4.121 4.340 0.000 0.000 0.210 126 L C 2.668 179.556 176.870 0.031 0.000 1.081 126 L CA 0.977 55.846 54.840 0.048 0.000 0.752 126 L CB -0.662 41.424 42.059 0.044 0.000 0.896 126 L HN 0.249 nan 8.230 nan 0.000 0.433 127 A N 1.505 124.338 122.820 0.022 0.000 1.851 127 A HA -0.254 4.066 4.320 0.000 0.000 0.216 127 A C 2.159 179.746 177.584 0.006 0.000 1.195 127 A CA 2.065 54.107 52.037 0.008 0.000 0.622 127 A CB -0.596 18.404 19.000 -0.001 0.000 0.831 127 A HN 0.601 nan 8.150 nan 0.000 0.444 128 E N -0.124 120.080 120.200 0.007 0.000 2.274 128 E HA -0.136 4.215 4.350 0.000 0.000 0.194 128 E C 1.532 178.143 176.600 0.018 0.000 0.996 128 E CA 1.316 57.721 56.400 0.008 0.000 0.840 128 E CB -0.316 29.390 29.700 0.009 0.000 0.772 128 E HN 0.595 nan 8.360 nan 0.000 0.491 129 E N 1.106 121.323 120.200 0.029 0.000 2.472 129 E HA -0.097 4.253 4.350 0.000 0.000 0.200 129 E C 1.714 178.328 176.600 0.023 0.000 1.046 129 E CA 0.739 57.161 56.400 0.037 0.000 0.871 129 E CB 0.010 29.741 29.700 0.052 0.000 0.806 129 E HN 0.335 nan 8.360 nan 0.000 0.533 130 R N -0.769 119.738 120.500 0.011 0.000 2.335 130 R HA 0.298 4.638 4.340 0.000 0.000 0.210 130 R C 1.445 177.735 176.300 -0.018 0.000 0.892 130 R CA 0.101 56.201 56.100 -0.000 0.000 1.048 130 R CB 0.254 30.556 30.300 0.003 0.000 1.067 130 R HN 0.220 nan 8.270 nan 0.000 0.524 131 I N 0.578 121.136 120.570 -0.021 0.000 3.030 131 I HA -0.102 4.069 4.170 0.000 0.000 0.270 131 I C 1.345 177.420 176.117 -0.070 0.000 1.211 131 I CA 0.581 61.856 61.300 -0.042 0.000 1.479 131 I CB 0.236 38.217 38.000 -0.032 0.000 1.105 131 I HN 0.181 nan 8.210 nan 0.000 0.447 132 L N 0.051 121.246 121.223 -0.047 0.000 2.341 132 L HA -0.079 4.261 4.340 0.000 0.000 0.214 132 L C 1.797 178.621 176.870 -0.077 0.000 1.115 132 L CA 0.660 55.464 54.840 -0.060 0.000 0.820 132 L CB -0.472 41.590 42.059 0.007 0.000 0.944 132 L HN 0.221 nan 8.230 nan 0.000 0.452 133 D N -0.157 120.209 120.400 -0.056 0.000 2.178 133 D HA -0.156 4.484 4.640 0.000 0.000 0.202 133 D C 2.156 178.410 176.300 -0.076 0.000 0.974 133 D CA 1.160 55.128 54.000 -0.054 0.000 0.841 133 D CB 0.232 41.011 40.800 -0.034 0.000 0.953 133 D HN 0.194 nan 8.370 nan 0.000 0.478 134 V N 0.694 120.552 119.914 -0.093 0.000 2.788 134 V HA -0.069 4.051 4.120 0.000 0.000 0.251 134 V C 2.219 178.214 176.094 -0.166 0.000 1.068 134 V CA 0.690 62.927 62.300 -0.105 0.000 1.090 134 V CB -0.083 31.686 31.823 -0.090 0.000 0.710 134 V HN 0.086 nan 8.190 nan 0.000 0.467 135 L N -0.027 121.045 121.223 -0.252 0.000 2.072 135 L HA 0.090 4.430 4.340 0.000 0.000 0.205 135 L C 0.556 177.197 176.870 -0.382 0.000 1.079 135 L CA 1.197 55.747 54.840 -0.483 0.000 0.752 135 L CB -0.066 41.501 42.059 -0.820 0.000 0.906 135 L HN 0.277 nan 8.230 nan 0.000 0.436 136 I N -0.633 119.811 120.570 -0.209 0.000 2.668 136 I HA 0.265 4.435 4.170 0.000 0.000 0.276 136 I C -2.441 173.644 176.117 -0.053 0.000 1.139 136 I CA -1.881 59.378 61.300 -0.069 0.000 1.133 136 I CB 0.615 38.636 38.000 0.035 0.000 1.327 136 I HN -0.268 nan 8.210 nan 0.000 0.520 137 P HA 0.014 nan 4.420 nan 0.000 0.247 137 P C -2.188 175.086 177.300 -0.043 0.000 1.141 137 P CA -0.365 62.706 63.100 -0.048 0.000 0.858 137 P CB -0.482 31.193 31.700 -0.042 0.000 0.804 138 P HA 0.093 nan 4.420 nan 0.000 0.265 138 P C -0.369 176.889 177.300 -0.070 0.000 1.193 138 P CA 0.083 63.142 63.100 -0.068 0.000 0.765 138 P CB 0.612 32.261 31.700 -0.085 0.000 0.823 139 A N 3.306 126.080 122.820 -0.077 0.000 2.350 139 A HA 0.333 4.653 4.320 0.000 0.000 0.293 139 A C 0.137 177.668 177.584 -0.089 0.000 1.231 139 A CA -0.585 51.411 52.037 -0.068 0.000 0.883 139 A CB -0.407 18.557 19.000 -0.059 0.000 1.133 139 A HN 0.526 nan 8.150 nan 0.000 0.533 140 K N 2.764 123.122 120.400 -0.070 0.000 2.611 140 K HA 0.003 4.323 4.320 0.000 0.000 0.280 140 K C 0.194 176.746 176.600 -0.080 0.000 0.964 140 K CA 0.894 57.140 56.287 -0.069 0.000 1.029 140 K CB -0.235 32.243 32.500 -0.037 0.000 0.862 140 K HN 0.962 nan 8.250 nan 0.000 0.501 141 N N 1.023 119.670 118.700 -0.088 0.000 4.119 141 N HA -0.199 4.541 4.740 0.000 0.000 0.319 141 N C -1.116 174.306 175.510 -0.147 0.000 2.191 141 N CA 1.234 54.241 53.050 -0.071 0.000 2.993 141 N CB -0.141 38.332 38.487 -0.022 0.000 0.292 141 N HN 1.226 nan 8.380 nan 0.000 0.761 142 N N 1.187 119.785 118.700 -0.169 0.000 3.593 142 N HA 0.310 5.050 4.740 0.000 0.000 0.357 142 N C -0.644 174.852 175.510 -0.023 0.000 1.518 142 N CA 0.090 52.995 53.050 -0.241 0.000 0.823 142 N CB -0.133 38.016 38.487 -0.562 0.000 2.346 142 N HN 0.586 nan 8.380 nan 0.000 0.521 143 W N -0.953 120.351 121.300 0.006 0.000 3.025 143 W HA -0.059 4.601 4.660 0.000 0.000 0.178 143 W C 1.343 177.865 176.519 0.005 0.000 0.635 143 W CA 2.023 59.371 57.345 0.006 0.000 0.468 143 W CB -1.828 27.635 29.460 0.005 0.000 2.731 143 W HN 1.618 nan 8.180 nan 0.000 0.408 144 G N -1.288 107.681 108.800 0.281 0.000 2.391 144 G HA2 -0.142 3.818 3.960 0.000 0.000 0.204 144 G HA3 -0.142 3.818 3.960 0.000 0.000 0.204 144 G C -0.087 174.872 174.900 0.098 0.000 1.012 144 G CA 0.784 45.972 45.100 0.145 0.000 0.651 144 G HN 0.573 nan 8.290 nan 0.000 0.494 145 Q N -0.420 119.443 119.800 0.105 0.000 2.852 145 Q HA 0.743 5.083 4.340 0.000 0.000 0.262 145 Q C 0.536 176.581 176.000 0.075 0.000 1.051 145 Q CA 0.356 56.202 55.803 0.071 0.000 0.894 145 Q CB 1.492 30.265 28.738 0.057 0.000 1.381 145 Q HN 0.237 nan 8.270 nan 0.000 0.501 146 T N 0.124 114.710 114.554 0.053 0.000 3.256 146 T HA 0.254 4.605 4.350 0.000 0.000 0.237 146 T C -0.809 173.922 174.700 0.051 0.000 0.908 146 T CA 0.017 62.146 62.100 0.048 0.000 0.966 146 T CB -0.385 68.501 68.868 0.030 0.000 1.134 146 T HN 0.471 nan 8.240 nan 0.000 0.573 147 E N 0.796 121.037 120.200 0.068 0.000 2.542 147 E HA 0.106 4.457 4.350 0.000 0.000 0.224 147 E C 1.256 177.902 176.600 0.077 0.000 1.110 147 E CA -0.276 56.160 56.400 0.060 0.000 1.350 147 E CB 0.537 30.267 29.700 0.051 0.000 1.302 147 E HN 0.337 nan 8.360 nan 0.000 0.435 148 Q N 1.042 120.893 119.800 0.085 0.000 2.181 148 Q HA -0.213 4.127 4.340 0.000 0.000 0.205 148 Q C 1.789 177.834 176.000 0.075 0.000 0.980 148 Q CA 1.769 57.632 55.803 0.101 0.000 0.862 148 Q CB 0.151 28.939 28.738 0.083 0.000 0.905 148 Q HN 0.368 nan 8.270 nan 0.000 0.429 149 Q N -0.564 119.268 119.800 0.053 0.000 1.994 149 Q HA -0.129 4.211 4.340 0.000 0.000 0.198 149 Q C 1.567 177.588 176.000 0.036 0.000 0.976 149 Q CA 1.383 57.210 55.803 0.040 0.000 0.828 149 Q CB -0.005 28.750 28.738 0.030 0.000 0.894 149 Q HN 0.466 nan 8.270 nan 0.000 0.432 150 Q N 0.127 119.946 119.800 0.032 0.000 2.415 150 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 150 Q C 1.119 177.131 176.000 0.021 0.000 0.946 150 Q CA 0.104 55.921 55.803 0.023 0.000 0.951 150 Q CB 0.406 29.155 28.738 0.018 0.000 1.026 150 Q HN 0.150 nan 8.270 nan 0.000 0.510 151 E N 0.729 120.948 120.200 0.032 0.000 2.051 151 E HA -0.043 4.307 4.350 0.000 0.000 0.189 151 E C -0.968 175.633 176.600 0.002 0.000 0.979 151 E CA 0.872 57.283 56.400 0.019 0.000 0.803 151 E CB -0.593 29.141 29.700 0.057 0.000 0.761 151 E HN 0.312 nan 8.360 nan 0.000 0.451 152 P HA -0.074 nan 4.420 nan 0.000 0.227 152 P C -0.681 176.630 177.300 0.017 0.000 1.145 152 P CA 1.308 64.422 63.100 0.023 0.000 0.769 152 P CB -0.381 31.344 31.700 0.042 0.000 0.769 153 S N -2.809 112.897 115.700 0.011 0.000 3.392 153 S HA -0.213 4.258 4.470 0.000 0.000 0.856 153 S C 1.121 175.730 174.600 0.015 0.000 1.165 153 S CA -0.216 57.989 58.200 0.009 0.000 0.983 153 S CB -1.278 61.925 63.200 0.004 0.000 0.672 153 S HN 0.291 nan 8.310 nan 0.000 0.271 154 A N 3.209 126.032 122.820 0.005 0.000 2.076 154 A HA 0.246 4.566 4.320 0.000 0.000 0.220 154 A C 2.435 180.013 177.584 -0.011 0.000 1.160 154 A CA 2.464 54.497 52.037 -0.006 0.000 0.653 154 A CB -1.460 17.530 19.000 -0.017 0.000 0.801 154 A HN 2.174 nan 8.150 nan 0.000 0.455 155 A N 0.075 122.904 122.820 0.015 0.000 1.832 155 A HA -0.151 4.169 4.320 0.000 0.000 0.214 155 A C 2.240 179.905 177.584 0.135 0.000 1.200 155 A CA 1.701 53.770 52.037 0.054 0.000 0.610 155 A CB -0.594 18.464 19.000 0.095 0.000 0.842 155 A HN 0.548 nan 8.150 nan 0.000 0.444 156 R N -0.324 120.257 120.500 0.134 0.000 2.105 156 R HA -0.189 4.151 4.340 0.000 0.000 0.239 156 R C 2.269 178.643 176.300 0.123 0.000 1.135 156 R CA 1.877 58.069 56.100 0.154 0.000 0.967 156 R CB -0.336 30.015 30.300 0.083 0.000 0.861 156 R HN 0.715 nan 8.270 nan 0.000 0.442 157 Q N -0.339 119.501 119.800 0.066 0.000 2.167 157 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 157 Q C 2.115 178.125 176.000 0.017 0.000 0.970 157 Q CA 1.359 57.187 55.803 0.041 0.000 0.855 157 Q CB -0.043 28.708 28.738 0.022 0.000 0.911 157 Q HN 0.446 nan 8.270 nan 0.000 0.438 158 A N 0.789 123.592 122.820 -0.028 0.000 1.832 158 A HA -0.161 4.159 4.320 0.000 0.000 0.214 158 A C 1.718 179.229 177.584 -0.121 0.000 1.200 158 A CA 1.187 53.144 52.037 -0.134 0.000 0.610 158 A CB -0.896 17.932 19.000 -0.286 0.000 0.842 158 A HN 0.303 nan 8.150 nan 0.000 0.444 159 F N 0.035 119.985 119.950 -0.000 0.000 2.307 159 F HA -0.131 4.396 4.527 0.000 0.000 0.301 159 F C 2.309 178.109 175.800 0.001 0.000 1.076 159 F CA 1.524 59.523 58.000 -0.001 0.000 1.383 159 F CB -0.417 38.581 39.000 -0.003 0.000 1.055 159 F HN 0.201 nan 8.300 nan 0.000 0.526 160 R N 1.250 121.850 120.500 0.166 0.000 2.082 160 R HA -0.213 4.127 4.340 0.000 0.000 0.234 160 R C 2.209 178.551 176.300 0.070 0.000 1.136 160 R CA 2.152 58.314 56.100 0.102 0.000 0.935 160 R CB -0.621 29.725 30.300 0.076 0.000 0.842 160 R HN 0.208 nan 8.270 nan 0.000 0.430 161 K N 0.191 120.617 120.400 0.043 0.000 2.057 161 K HA -0.118 4.202 4.320 0.000 0.000 0.207 161 K C 1.835 178.451 176.600 0.027 0.000 1.049 161 K CA 1.742 58.044 56.287 0.025 0.000 0.931 161 K CB 0.002 32.505 32.500 0.005 0.000 0.714 161 K HN 0.156 nan 8.250 nan 0.000 0.440 162 K N 0.356 120.775 120.400 0.032 0.000 2.032 162 K HA -0.179 4.141 4.320 0.000 0.000 0.209 162 K C 2.092 178.731 176.600 0.064 0.000 1.048 162 K CA 1.418 57.731 56.287 0.042 0.000 0.927 162 K CB -0.346 32.188 32.500 0.056 0.000 0.712 162 K HN 0.100 nan 8.250 nan 0.000 0.441 163 L N 1.798 123.076 121.223 0.091 0.000 1.932 163 L HA -0.214 4.126 4.340 0.000 0.000 0.217 163 L C 2.196 179.087 176.870 0.035 0.000 1.077 163 L CA 1.786 56.667 54.840 0.069 0.000 0.765 163 L CB -0.410 41.692 42.059 0.072 0.000 0.888 163 L HN 0.029 nan 8.230 nan 0.000 0.433 164 R N -0.485 120.032 120.500 0.028 0.000 2.120 164 R HA -0.050 4.290 4.340 0.000 0.000 0.234 164 R C 0.244 176.548 176.300 0.007 0.000 1.123 164 R CA 1.334 57.439 56.100 0.009 0.000 0.975 164 R CB -0.226 30.078 30.300 0.006 0.000 0.866 164 R HN 0.531 nan 8.270 nan 0.000 0.446 165 E N -0.110 120.099 120.200 0.014 0.000 3.651 165 E HA 0.335 4.685 4.350 0.000 0.000 0.220 165 E C -0.350 176.257 176.600 0.011 0.000 1.222 165 E CA -0.431 55.974 56.400 0.009 0.000 1.114 165 E CB 1.567 31.271 29.700 0.008 0.000 1.278 165 E HN 0.351 nan 8.360 nan 0.000 0.412 166 G N 0.667 109.475 108.800 0.014 0.000 2.367 166 G HA2 -0.048 3.912 3.960 0.000 0.000 0.272 166 G HA3 -0.048 3.912 3.960 0.000 0.000 0.272 166 G C -0.381 174.532 174.900 0.021 0.000 1.271 166 G CA -0.743 44.366 45.100 0.015 0.000 0.893 166 G HN 0.197 nan 8.290 nan 0.000 0.485 167 Q N -0.885 118.931 119.800 0.026 0.000 2.388 167 Q HA 0.495 4.835 4.340 0.000 0.000 0.607 167 Q C -0.262 175.764 176.000 0.042 0.000 1.050 167 Q CA 0.415 56.236 55.803 0.030 0.000 0.662 167 Q CB -0.137 28.619 28.738 0.031 0.000 4.101 167 Q HN 0.861 nan 8.270 nan 0.000 0.292 168 L N 1.297 122.553 121.223 0.054 0.000 2.932 168 L HA -0.178 4.162 4.340 0.000 0.000 0.604 168 L C -0.726 176.161 176.870 0.028 0.000 1.002 168 L CA 0.761 55.636 54.840 0.059 0.000 1.316 168 L CB -1.038 41.073 42.059 0.087 0.000 1.668 168 L HN 0.731 nan 8.230 nan 0.000 0.803 169 D N 1.241 121.651 120.400 0.017 0.000 2.783 169 D HA 0.238 4.878 4.640 0.000 0.000 0.306 169 D C -0.915 175.385 176.300 -0.001 0.000 1.633 169 D CA -0.012 53.991 54.000 0.006 0.000 0.796 169 D CB 0.581 41.385 40.800 0.007 0.000 1.230 169 D HN 0.508 nan 8.370 nan 0.000 0.441 170 D N 1.095 121.492 120.400 -0.005 0.000 2.966 170 D HA 0.325 4.965 4.640 0.000 0.000 0.222 170 D C -0.317 175.969 176.300 -0.023 0.000 1.292 170 D CA -0.263 53.730 54.000 -0.011 0.000 0.907 170 D CB 1.972 42.770 40.800 -0.004 0.000 1.621 170 D HN 0.229 nan 8.370 nan 0.000 0.557 171 K N 0.191 120.575 120.400 -0.027 0.000 3.238 171 K HA 0.362 4.682 4.320 0.000 0.000 0.324 171 K C -1.859 174.721 176.600 -0.033 0.000 1.064 171 K CA -0.994 55.270 56.287 -0.038 0.000 0.782 171 K CB 1.329 33.793 32.500 -0.059 0.000 1.465 171 K HN 0.252 nan 8.250 nan 0.000 0.412 172 E N 1.094 121.272 120.200 -0.037 0.000 2.256 172 E HA 0.588 4.938 4.350 0.000 0.000 0.268 172 E C -1.202 175.378 176.600 -0.033 0.000 0.877 172 E CA -1.020 55.362 56.400 -0.030 0.000 0.757 172 E CB 1.532 31.217 29.700 -0.025 0.000 1.183 172 E HN 0.408 nan 8.360 nan 0.000 0.418 173 I N 1.295 121.848 120.570 -0.028 0.000 2.797 173 I HA 0.260 4.430 4.170 0.000 0.000 0.307 173 I C -0.136 175.968 176.117 -0.020 0.000 1.033 173 I CA -0.974 60.310 61.300 -0.027 0.000 1.071 173 I CB 1.807 39.792 38.000 -0.025 0.000 1.255 173 I HN 0.619 nan 8.210 nan 0.000 0.445 174 E N 4.147 124.336 120.200 -0.019 0.000 2.191 174 E HA 0.779 5.129 4.350 0.000 0.000 0.278 174 E C -0.849 175.745 176.600 -0.011 0.000 0.972 174 E CA -0.484 55.908 56.400 -0.014 0.000 0.804 174 E CB 1.914 31.606 29.700 -0.014 0.000 1.110 174 E HN 0.568 nan 8.360 nan 0.000 0.394 175 I N 0.566 121.131 120.570 -0.009 0.000 3.097 175 I HA 0.330 4.500 4.170 0.000 0.000 0.176 175 I C -0.771 175.343 176.117 -0.006 0.000 0.453 175 I CA -0.783 60.513 61.300 -0.007 0.000 2.938 175 I CB 1.026 39.022 38.000 -0.007 0.000 1.375 175 I HN 0.766 nan 8.210 nan 0.000 0.492 214 R N 1.417 121.909 120.500 -0.014 0.000 2.633 214 R HA 0.530 4.870 4.340 0.000 0.000 0.255 214 R C -0.938 175.353 176.300 -0.015 0.000 1.106 214 R CA -0.893 55.199 56.100 -0.013 0.000 0.959 214 R CB 1.171 31.465 30.300 -0.011 0.000 1.259 214 R HN 0.548 nan 8.270 nan 0.000 0.453 215 K N 2.690 123.082 120.400 -0.014 0.000 2.414 215 K HA 0.170 4.490 4.320 0.000 0.000 0.272 215 K C -0.728 175.864 176.600 -0.014 0.000 0.993 215 K CA -0.291 55.987 56.287 -0.015 0.000 0.964 215 K CB 0.570 33.062 32.500 -0.013 0.000 0.925 215 K HN 0.511 nan 8.250 nan 0.000 0.487 216 L N 1.790 123.004 121.223 -0.016 0.000 3.360 216 L HA 0.470 4.810 4.340 0.000 0.000 0.224 216 L C -1.543 175.318 176.870 -0.014 0.000 1.813 216 L CA -0.184 54.648 54.840 -0.014 0.000 1.790 216 L CB 1.007 43.057 42.059 -0.015 0.000 1.808 216 L HN 0.920 nan 8.230 nan 0.000 0.542 217 K N -0.222 120.169 120.400 -0.014 0.000 2.578 217 K HA 0.308 4.628 4.320 0.000 0.000 0.263 217 K C 0.412 177.005 176.600 -0.013 0.000 0.973 217 K CA -0.528 55.752 56.287 -0.013 0.000 0.909 217 K CB 1.142 33.637 32.500 -0.009 0.000 1.326 217 K HN 0.375 nan 8.250 nan 0.000 0.440 218 I N 1.843 122.405 120.570 -0.014 0.000 2.130 218 I HA -0.417 3.753 4.170 0.000 0.000 0.241 218 I C 2.102 178.213 176.117 -0.010 0.000 1.023 218 I CA 1.813 63.105 61.300 -0.013 0.000 1.293 218 I CB -0.400 37.594 38.000 -0.009 0.000 1.001 218 I HN 0.729 nan 8.210 nan 0.000 0.407 219 K N 0.029 120.424 120.400 -0.007 0.000 2.286 219 K HA -0.217 4.103 4.320 0.000 0.000 0.203 219 K C 1.182 177.776 176.600 -0.010 0.000 1.045 219 K CA 1.532 57.814 56.287 -0.008 0.000 0.935 219 K CB -0.126 32.370 32.500 -0.006 0.000 0.737 219 K HN 0.508 nan 8.250 nan 0.000 0.460 220 D N -1.303 119.090 120.400 -0.010 0.000 2.454 220 D HA 0.074 4.714 4.640 0.000 0.000 0.219 220 D C 1.509 177.802 176.300 -0.012 0.000 1.081 220 D CA 0.278 54.272 54.000 -0.010 0.000 0.867 220 D CB 0.391 41.185 40.800 -0.009 0.000 1.054 220 D HN 0.072 nan 8.370 nan 0.000 0.500 221 A N 0.968 123.780 122.820 -0.013 0.000 2.014 221 A HA -0.104 4.216 4.320 0.000 0.000 0.218 221 A C 2.091 179.667 177.584 -0.015 0.000 1.163 221 A CA 1.015 53.044 52.037 -0.015 0.000 0.652 221 A CB -0.215 18.774 19.000 -0.018 0.000 0.808 221 A HN 0.084 nan 8.150 nan 0.000 0.449 222 M N 0.275 119.867 119.600 -0.015 0.000 2.077 222 M HA -0.040 4.440 4.480 0.000 0.000 0.261 222 M C 1.816 178.107 176.300 -0.015 0.000 1.070 222 M CA 1.844 57.135 55.300 -0.015 0.000 1.125 222 M CB -0.439 32.151 32.600 -0.017 0.000 1.339 222 M HN 0.316 nan 8.290 nan 0.000 0.409 223 K N -0.204 120.187 120.400 -0.015 0.000 2.152 223 K HA -0.162 4.158 4.320 0.000 0.000 0.206 223 K C 1.951 178.544 176.600 -0.011 0.000 1.048 223 K CA 1.172 57.450 56.287 -0.014 0.000 0.933 223 K CB -0.662 31.830 32.500 -0.013 0.000 0.721 223 K HN 0.357 nan 8.250 nan 0.000 0.447 224 L N 1.418 122.635 121.223 -0.011 0.000 2.056 224 L HA -0.122 4.218 4.340 0.000 0.000 0.207 224 L C 1.903 178.768 176.870 -0.008 0.000 1.078 224 L CA 1.569 56.403 54.840 -0.009 0.000 0.749 224 L CB -0.594 41.459 42.059 -0.010 0.000 0.901 224 L HN 0.221 nan 8.230 nan 0.000 0.433 225 L N -0.652 120.566 121.223 -0.009 0.000 2.093 225 L HA -0.218 4.122 4.340 0.000 0.000 0.208 225 L C 2.617 179.484 176.870 -0.004 0.000 1.085 225 L CA 0.884 55.720 54.840 -0.006 0.000 0.755 225 L CB -0.331 41.724 42.059 -0.007 0.000 0.904 225 L HN 0.196 nan 8.230 nan 0.000 0.435 226 I N -0.146 120.420 120.570 -0.007 0.000 2.118 226 I HA -0.318 3.852 4.170 0.000 0.000 0.241 226 I C 2.550 178.665 176.117 -0.002 0.000 1.070 226 I CA 1.338 62.634 61.300 -0.006 0.000 1.327 226 I CB -0.296 37.696 38.000 -0.013 0.000 1.034 226 I HN 0.233 nan 8.210 nan 0.000 0.405 227 E N 0.994 121.192 120.200 -0.004 0.000 2.038 227 E HA -0.223 4.127 4.350 0.000 0.000 0.195 227 E C 2.070 178.670 176.600 -0.000 0.000 1.000 227 E CA 1.370 57.769 56.400 -0.002 0.000 0.803 227 E CB -0.281 29.417 29.700 -0.004 0.000 0.750 227 E HN 0.451 nan 8.360 nan 0.000 0.448 228 E N 0.260 120.460 120.200 -0.001 0.000 2.097 228 E HA -0.213 4.137 4.350 0.000 0.000 0.196 228 E C 1.990 178.592 176.600 0.004 0.000 1.000 228 E CA 1.038 57.438 56.400 0.000 0.000 0.804 228 E CB -0.043 29.657 29.700 -0.001 0.000 0.740 228 E HN 0.223 nan 8.360 nan 0.000 0.454 229 E N 0.416 120.619 120.200 0.005 0.000 2.072 229 E HA -0.116 4.234 4.350 0.000 0.000 0.190 229 E C 2.138 178.744 176.600 0.011 0.000 0.982 229 E CA 0.857 57.263 56.400 0.010 0.000 0.803 229 E CB -0.278 29.430 29.700 0.013 0.000 0.755 229 E HN 0.218 nan 8.360 nan 0.000 0.453 230 A N 1.825 124.651 122.820 0.009 0.000 1.958 230 A HA -0.246 4.074 4.320 0.000 0.000 0.221 230 A C 2.429 180.018 177.584 0.008 0.000 1.178 230 A CA 2.458 54.501 52.037 0.010 0.000 0.642 230 A CB -0.720 18.284 19.000 0.006 0.000 0.816 230 A HN 0.287 nan 8.150 nan 0.000 0.453 231 A N -0.244 122.579 122.820 0.006 0.000 1.849 231 A HA -0.250 4.070 4.320 0.000 0.000 0.217 231 A C 2.062 179.649 177.584 0.006 0.000 1.202 231 A CA 2.100 54.139 52.037 0.004 0.000 0.629 231 A CB -0.696 18.305 19.000 0.002 0.000 0.834 231 A HN 0.557 nan 8.150 nan 0.000 0.447 232 K N -0.753 119.651 120.400 0.007 0.000 2.090 232 K HA -0.236 4.085 4.320 0.000 0.000 0.218 232 K C 1.892 178.498 176.600 0.009 0.000 1.055 232 K CA 1.814 58.106 56.287 0.009 0.000 0.941 232 K CB -0.565 31.942 32.500 0.011 0.000 0.722 232 K HN 0.374 nan 8.250 nan 0.000 0.458 233 L N 0.879 122.109 121.223 0.012 0.000 1.994 233 L HA -0.089 4.251 4.340 0.000 0.000 0.208 233 L C 1.217 178.092 176.870 0.010 0.000 1.071 233 L CA 1.148 55.996 54.840 0.013 0.000 0.745 233 L CB -1.090 40.980 42.059 0.017 0.000 0.892 233 L HN -0.034 nan 8.230 nan 0.000 0.431 234 V N 2.247 122.166 119.914 0.008 0.000 2.485 234 V HA -0.048 4.072 4.120 0.000 0.000 0.287 234 V C 0.025 176.121 176.094 0.004 0.000 1.022 234 V CA -0.212 62.091 62.300 0.006 0.000 1.067 234 V CB -0.162 31.664 31.823 0.005 0.000 0.967 234 V HN 0.545 nan 8.190 nan 0.000 0.479 235 N N 5.958 124.660 118.700 0.003 0.000 2.546 235 N HA 0.375 5.116 4.740 0.000 0.000 0.238 235 N C -2.373 173.137 175.510 0.000 0.000 0.984 235 N CA -1.895 51.156 53.050 0.002 0.000 0.935 235 N CB 1.292 39.781 38.487 0.003 0.000 1.122 235 N HN 0.223 nan 8.380 nan 0.000 0.510 236 P HA -0.178 nan 4.420 nan 0.000 0.221 236 P C 1.007 178.303 177.300 -0.007 0.000 1.145 236 P CA 0.953 64.048 63.100 -0.007 0.000 0.795 236 P CB 0.346 32.039 31.700 -0.012 0.000 0.775 237 E N -0.761 119.436 120.200 -0.004 0.000 2.358 237 E HA -0.104 4.246 4.350 0.000 0.000 0.195 237 E C 1.346 177.947 176.600 0.002 0.000 1.010 237 E CA 0.860 57.259 56.400 -0.002 0.000 0.856 237 E CB 0.241 29.940 29.700 -0.002 0.000 0.795 237 E HN 0.263 nan 8.360 nan 0.000 0.504 238 E N -0.208 119.994 120.200 0.003 0.000 2.075 238 E HA -0.054 4.296 4.350 0.000 0.000 0.193 238 E C 1.989 178.594 176.600 0.008 0.000 0.950 238 E CA 0.488 56.892 56.400 0.005 0.000 0.859 238 E CB -0.419 29.284 29.700 0.005 0.000 0.846 238 E HN 0.118 nan 8.360 nan 0.000 0.467 239 L N 1.256 122.484 121.223 0.007 0.000 2.103 239 L HA -0.236 4.104 4.340 0.000 0.000 0.215 239 L C 2.013 178.897 176.870 0.022 0.000 1.080 239 L CA 2.092 56.939 54.840 0.012 0.000 0.764 239 L CB -1.183 40.882 42.059 0.010 0.000 0.890 239 L HN 0.018 nan 8.230 nan 0.000 0.435 240 K N -0.772 119.640 120.400 0.021 0.000 2.063 240 K HA -0.280 4.040 4.320 0.000 0.000 0.208 240 K C 2.361 178.987 176.600 0.045 0.000 1.048 240 K CA 1.745 58.056 56.287 0.039 0.000 0.928 240 K CB -0.147 32.363 32.500 0.016 0.000 0.713 240 K HN 0.477 nan 8.250 nan 0.000 0.442 241 Q N 1.390 121.205 119.800 0.026 0.000 2.049 241 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 241 Q C 1.222 177.232 176.000 0.017 0.000 0.971 241 Q CA 2.164 57.980 55.803 0.021 0.000 0.833 241 Q CB -0.319 28.427 28.738 0.014 0.000 0.896 241 Q HN 0.313 nan 8.270 nan 0.000 0.434 242 D N -0.260 120.147 120.400 0.011 0.000 2.228 242 D HA -0.165 4.475 4.640 0.000 0.000 0.203 242 D C 1.412 177.709 176.300 -0.004 0.000 0.988 242 D CA 1.382 55.381 54.000 -0.000 0.000 0.864 242 D CB -0.178 40.620 40.800 -0.002 0.000 0.928 242 D HN 0.432 nan 8.370 nan 0.000 0.469 243 A N 0.097 122.927 122.820 0.015 0.000 1.874 243 A HA -0.061 4.259 4.320 0.000 0.000 0.214 243 A C 2.214 179.805 177.584 0.011 0.000 1.189 243 A CA 0.670 52.718 52.037 0.019 0.000 0.615 243 A CB -0.567 18.467 19.000 0.057 0.000 0.830 243 A HN 0.191 nan 8.150 nan 0.000 0.443 244 I N 0.311 120.893 120.570 0.020 0.000 2.264 244 I HA -0.245 3.925 4.170 0.000 0.000 0.248 244 I C 1.341 177.467 176.117 0.015 0.000 1.111 244 I CA 1.505 62.815 61.300 0.015 0.000 1.382 244 I CB -0.540 37.472 38.000 0.020 0.000 1.060 244 I HN 0.210 nan 8.210 nan 0.000 0.418 245 D N 0.977 121.384 120.400 0.011 0.000 2.312 245 D HA -0.037 4.603 4.640 0.000 0.000 0.211 245 D C 2.103 178.400 176.300 -0.005 0.000 0.964 245 D CA 1.061 55.070 54.000 0.016 0.000 0.877 245 D CB 0.019 40.824 40.800 0.008 0.000 0.924 245 D HN 0.364 nan 8.370 nan 0.000 0.515 246 A N 0.074 122.874 122.820 -0.034 0.000 1.935 246 A HA 0.010 4.330 4.320 0.000 0.000 0.214 246 A C 2.281 179.878 177.584 0.022 0.000 1.178 246 A CA 0.538 52.524 52.037 -0.085 0.000 0.640 246 A CB -0.299 18.660 19.000 -0.068 0.000 0.825 246 A HN 0.104 nan 8.150 nan 0.000 0.447 247 V N 0.126 120.059 119.914 0.032 0.000 2.232 247 V HA -0.206 3.914 4.120 0.000 0.000 0.239 247 V C 2.201 178.342 176.094 0.078 0.000 1.040 247 V CA 1.931 64.257 62.300 0.043 0.000 0.996 247 V CB -1.178 30.649 31.823 0.006 0.000 0.638 247 V HN 0.596 nan 8.190 nan 0.000 0.453 248 E N 0.117 120.350 120.200 0.055 0.000 2.301 248 E HA -0.261 4.089 4.350 0.000 0.000 0.202 248 E C 1.616 178.271 176.600 0.091 0.000 1.017 248 E CA 1.272 57.699 56.400 0.045 0.000 0.831 248 E CB -0.044 29.654 29.700 -0.003 0.000 0.742 248 E HN 0.559 nan 8.360 nan 0.000 0.491 249 Q N -1.443 118.471 119.800 0.190 0.000 2.139 249 Q HA 0.130 4.470 4.340 0.000 0.000 0.219 249 Q C 0.141 176.320 176.000 0.299 0.000 0.805 249 Q CA 0.255 56.225 55.803 0.280 0.000 1.024 249 Q CB 0.980 29.906 28.738 0.313 0.000 1.163 249 Q HN 0.366 nan 8.270 nan 0.000 0.485 250 H N -1.675 117.444 119.070 0.081 0.000 3.840 250 H HA 0.189 4.746 4.556 0.000 0.000 0.253 250 H C 0.715 176.077 175.328 0.058 0.000 1.059 250 H CA 0.090 56.183 56.048 0.074 0.000 1.141 250 H CB 0.191 29.991 29.762 0.064 0.000 1.385 250 H HN 0.182 nan 8.280 nan 0.000 0.744 251 G N 2.073 110.964 108.800 0.150 0.000 2.224 251 G HA2 0.258 4.218 3.960 0.000 0.000 0.239 251 G HA3 0.258 4.218 3.960 0.000 0.000 0.239 251 G C -0.133 174.763 174.900 -0.006 0.000 1.240 251 G CA 0.149 45.281 45.100 0.052 0.000 0.896 251 G HN 0.260 nan 8.290 nan 0.000 0.496 252 I N 1.947 122.518 120.570 0.002 0.000 2.433 252 I HA 0.325 4.495 4.170 0.000 0.000 0.292 252 I C -0.281 175.713 176.117 -0.205 0.000 1.001 252 I CA -0.870 60.428 61.300 -0.004 0.000 1.119 252 I CB 2.195 40.349 38.000 0.256 0.000 1.289 252 I HN 0.104 nan 8.210 nan 0.000 0.438 253 V N 5.981 125.684 119.914 -0.351 0.000 2.769 253 V HA 0.419 4.539 4.120 0.000 0.000 0.312 253 V C -1.060 174.944 176.094 -0.150 0.000 1.061 253 V CA -0.731 61.313 62.300 -0.427 0.000 0.931 253 V CB 2.373 33.783 31.823 -0.688 0.000 1.010 253 V HN 0.492 nan 8.190 nan 0.000 0.433 254 F N 5.033 124.813 119.950 -0.283 0.000 2.513 254 F HA 0.611 5.138 4.527 0.000 0.000 0.358 254 F C -0.359 175.439 175.800 -0.003 0.000 1.118 254 F CA -0.625 57.348 58.000 -0.046 0.000 1.037 254 F CB 0.874 39.930 39.000 0.093 0.000 1.276 254 F HN 0.332 nan 8.300 nan 0.000 0.446 255 I N 5.390 125.886 120.570 -0.125 0.000 2.301 255 I HA 0.165 4.335 4.170 0.000 0.000 0.292 255 I C -0.096 175.952 176.117 -0.115 0.000 1.046 255 I CA -0.235 61.055 61.300 -0.016 0.000 1.282 255 I CB 0.438 38.467 38.000 0.049 0.000 1.409 255 I HN 0.457 nan 8.210 nan 0.000 0.484 256 D N 5.776 126.218 120.400 0.071 0.000 2.294 256 D HA 0.127 4.767 4.640 0.000 0.000 0.250 256 D C 0.505 176.813 176.300 0.012 0.000 1.058 256 D CA 0.147 54.200 54.000 0.089 0.000 0.950 256 D CB 0.933 41.882 40.800 0.249 0.000 1.158 256 D HN 0.395 nan 8.370 nan 0.000 0.453 257 E N 1.054 121.233 120.200 -0.035 0.000 2.586 257 E HA -0.215 4.135 4.350 0.000 0.000 0.259 257 E C 1.105 177.638 176.600 -0.111 0.000 1.107 257 E CA 0.083 56.429 56.400 -0.090 0.000 0.754 257 E CB -1.104 28.569 29.700 -0.046 0.000 1.335 257 E HN 0.450 nan 8.360 nan 0.000 0.411 258 I N 1.459 121.953 120.570 -0.126 0.000 3.010 258 I HA -0.182 3.988 4.170 0.000 0.000 0.271 258 I C 1.572 177.614 176.117 -0.124 0.000 1.293 258 I CA 1.913 63.174 61.300 -0.065 0.000 1.452 258 I CB -0.347 37.656 38.000 0.005 0.000 1.082 258 I HN 0.160 nan 8.210 nan 0.000 0.484 259 D N -0.538 119.647 120.400 -0.359 0.000 2.367 259 D HA -0.080 4.560 4.640 0.000 0.000 0.207 259 D C 1.315 177.515 176.300 -0.167 0.000 1.034 259 D CA 0.202 53.946 54.000 -0.426 0.000 0.861 259 D CB -0.225 39.912 40.800 -1.105 0.000 0.943 259 D HN 0.100 nan 8.370 nan 0.000 0.515 260 K N 0.378 120.704 120.400 -0.124 0.000 2.505 260 K HA 0.231 4.551 4.320 0.000 0.000 0.192 260 K C 1.349 177.943 176.600 -0.010 0.000 1.025 260 K CA -0.049 56.205 56.287 -0.055 0.000 1.086 260 K CB 0.539 33.011 32.500 -0.047 0.000 0.840 260 K HN 0.340 nan 8.250 nan 0.000 0.514 261 I N -0.162 120.408 120.570 0.000 0.000 4.035 261 I HA -0.019 4.151 4.170 0.000 0.000 0.321 261 I C 0.295 176.438 176.117 0.043 0.000 1.289 261 I CA -0.126 61.193 61.300 0.032 0.000 1.236 261 I CB 0.555 38.582 38.000 0.044 0.000 1.076 261 I HN -0.051 nan 8.210 nan 0.000 0.418 262 C N 1.272 120.603 119.300 0.052 0.000 2.705 262 C HA 0.030 4.490 4.460 0.000 0.000 0.382 262 C C 2.138 177.158 174.990 0.051 0.000 1.322 262 C CA -0.552 58.508 59.018 0.070 0.000 2.290 262 C CB 0.720 28.530 27.740 0.116 0.000 2.650 262 C HN 0.439 nan 8.230 nan 0.000 0.695 263 K N 0.743 121.171 120.400 0.047 0.000 1.984 263 K HA -0.298 4.022 4.320 0.000 0.000 0.232 263 K C 1.281 177.899 176.600 0.030 0.000 1.016 263 K CA 2.440 58.748 56.287 0.035 0.000 1.010 263 K CB -0.160 32.360 32.500 0.032 0.000 0.739 263 K HN 0.693 nan 8.250 nan 0.000 0.450 264 R N -4.044 116.476 120.500 0.033 0.000 1.203 264 R HA -0.174 4.166 4.340 0.000 0.000 0.009 264 R C 1.484 177.797 176.300 0.023 0.000 0.961 264 R CA 1.830 57.946 56.100 0.027 0.000 1.984 264 R CB -1.893 28.420 30.300 0.022 0.000 0.124 264 R HN 0.690 nan 8.270 nan 0.000 0.732 265 G N 0.808 109.619 108.800 0.018 0.000 2.697 265 G HA2 -0.309 3.651 3.960 0.000 0.000 0.200 265 G HA3 -0.309 3.651 3.960 0.000 0.000 0.200 265 G C 0.889 175.796 174.900 0.012 0.000 1.106 265 G CA 1.404 46.513 45.100 0.015 0.000 0.748 265 G HN 0.561 nan 8.290 nan 0.000 0.503 266 E N 0.931 121.138 120.200 0.012 0.000 2.170 266 E HA -0.177 4.173 4.350 0.000 0.000 0.229 266 E C 1.595 178.199 176.600 0.007 0.000 1.074 266 E CA 2.047 58.452 56.400 0.009 0.000 0.930 266 E CB -0.454 29.252 29.700 0.009 0.000 0.806 266 E HN 0.559 nan 8.360 nan 0.000 0.478 267 S N -1.459 114.245 115.700 0.006 0.000 2.993 267 S HA 0.455 4.925 4.470 0.000 0.000 0.281 267 S C 0.601 175.204 174.600 0.004 0.000 1.033 267 S CA -0.246 57.956 58.200 0.003 0.000 0.950 267 S CB 1.824 65.024 63.200 0.000 0.000 1.349 267 S HN 0.242 nan 8.310 nan 0.000 0.652 268 S N -0.519 115.183 115.700 0.002 0.000 3.084 268 S HA 0.236 4.706 4.470 0.000 0.000 0.262 268 S C 1.761 176.362 174.600 0.002 0.000 1.081 268 S CA 0.214 58.416 58.200 0.003 0.000 0.855 268 S CB -0.405 62.796 63.200 0.002 0.000 0.857 268 S HN 0.680 nan 8.310 nan 0.000 0.449 269 G N 3.236 112.035 108.800 -0.002 0.000 2.453 269 G HA2 -0.114 3.846 3.960 0.000 0.000 0.215 269 G HA3 -0.114 3.846 3.960 0.000 0.000 0.215 269 G C -0.981 173.918 174.900 -0.002 0.000 1.201 269 G CA 1.107 46.204 45.100 -0.005 0.000 0.784 269 G HN 0.387 nan 8.290 nan 0.000 0.545 270 P HA -0.044 nan 4.420 nan 0.000 0.215 270 P C 1.056 178.363 177.300 0.013 0.000 1.153 270 P CA 1.482 64.584 63.100 0.003 0.000 0.853 270 P CB -0.016 31.685 31.700 0.002 0.000 0.788 271 D N -0.787 119.621 120.400 0.013 0.000 2.092 271 D HA -0.129 4.511 4.640 0.000 0.000 0.193 271 D C 1.945 178.256 176.300 0.018 0.000 0.994 271 D CA 1.051 55.062 54.000 0.018 0.000 0.828 271 D CB -1.242 39.568 40.800 0.015 0.000 0.963 271 D HN -0.012 nan 8.370 nan 0.000 0.450 272 V N 0.485 120.407 119.914 0.013 0.000 2.720 272 V HA -0.177 3.943 4.120 0.000 0.000 0.256 272 V C 2.450 178.553 176.094 0.015 0.000 1.082 272 V CA 1.621 63.928 62.300 0.012 0.000 1.101 272 V CB -0.353 31.474 31.823 0.006 0.000 0.693 272 V HN 0.205 nan 8.190 nan 0.000 0.479 273 S N -0.538 115.172 115.700 0.017 0.000 2.406 273 S HA -0.101 4.369 4.470 0.000 0.000 0.228 273 S C 2.135 176.759 174.600 0.040 0.000 1.020 273 S CA 1.047 59.262 58.200 0.025 0.000 0.965 273 S CB -0.063 63.149 63.200 0.020 0.000 0.798 273 S HN 0.610 nan 8.310 nan 0.000 0.488 274 R N 0.859 121.383 120.500 0.039 0.000 2.055 274 R HA 0.084 4.424 4.340 0.000 0.000 0.226 274 R C 2.317 178.644 176.300 0.044 0.000 1.135 274 R CA 1.396 57.525 56.100 0.049 0.000 0.959 274 R CB -0.412 29.912 30.300 0.041 0.000 0.854 274 R HN 0.480 nan 8.270 nan 0.000 0.431 275 E N 0.389 120.608 120.200 0.032 0.000 2.219 275 E HA -0.178 4.172 4.350 0.000 0.000 0.198 275 E C 2.025 178.635 176.600 0.017 0.000 0.998 275 E CA 1.192 57.606 56.400 0.024 0.000 0.818 275 E CB -0.248 29.463 29.700 0.018 0.000 0.741 275 E HN 0.526 nan 8.360 nan 0.000 0.477 276 G N 1.397 110.210 108.800 0.021 0.000 2.440 276 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 276 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 276 G C 1.780 176.686 174.900 0.009 0.000 1.154 276 G CA 0.928 46.037 45.100 0.015 0.000 0.767 276 G HN 0.176 nan 8.290 nan 0.000 0.552 277 V N 0.543 120.477 119.914 0.032 0.000 2.427 277 V HA -0.229 3.891 4.120 0.000 0.000 0.248 277 V C 2.837 178.925 176.094 -0.010 0.000 1.051 277 V CA 2.079 64.396 62.300 0.027 0.000 1.048 277 V CB -0.639 31.249 31.823 0.109 0.000 0.666 277 V HN 0.447 nan 8.190 nan 0.000 0.456 278 Q N 0.014 119.817 119.800 0.005 0.000 2.119 278 Q HA -0.170 4.170 4.340 0.000 0.000 0.201 278 Q C 2.488 178.467 176.000 -0.035 0.000 0.972 278 Q CA 1.424 57.221 55.803 -0.010 0.000 0.847 278 Q CB -0.223 28.518 28.738 0.006 0.000 0.903 278 Q HN 0.638 nan 8.270 nan 0.000 0.433 279 R N 0.744 121.226 120.500 -0.029 0.000 2.066 279 R HA -0.101 4.239 4.340 0.000 0.000 0.232 279 R C 1.765 178.030 176.300 -0.058 0.000 1.131 279 R CA 1.380 57.457 56.100 -0.038 0.000 0.955 279 R CB -0.212 30.073 30.300 -0.026 0.000 0.851 279 R HN 0.232 nan 8.270 nan 0.000 0.432 280 D N 0.985 121.346 120.400 -0.064 0.000 2.178 280 D HA -0.125 4.515 4.640 0.000 0.000 0.201 280 D C 1.933 178.155 176.300 -0.130 0.000 0.980 280 D CA 0.910 54.854 54.000 -0.094 0.000 0.842 280 D CB -0.071 40.668 40.800 -0.102 0.000 0.948 280 D HN 0.171 nan 8.370 nan 0.000 0.472 281 L N 0.253 121.399 121.223 -0.128 0.000 2.141 281 L HA -0.098 4.242 4.340 0.000 0.000 0.209 281 L C 2.405 179.179 176.870 -0.160 0.000 1.094 281 L CA 0.300 55.052 54.840 -0.146 0.000 0.763 281 L CB -0.124 41.872 42.059 -0.104 0.000 0.908 281 L HN 0.031 nan 8.230 nan 0.000 0.437 282 L N -0.152 120.994 121.223 -0.129 0.000 1.997 282 L HA -0.252 4.088 4.340 0.000 0.000 0.216 282 L C -0.253 176.527 176.870 -0.150 0.000 1.074 282 L CA 1.882 56.641 54.840 -0.134 0.000 0.763 282 L CB -1.854 40.151 42.059 -0.090 0.000 0.890 282 L HN 0.237 nan 8.230 nan 0.000 0.434 283 P HA -0.210 nan 4.420 nan 0.000 0.215 283 P C 1.860 179.082 177.300 -0.130 0.000 1.157 283 P CA 1.462 64.501 63.100 -0.102 0.000 0.874 283 P CB -0.001 31.653 31.700 -0.076 0.000 0.790 284 L N -0.732 120.392 121.223 -0.164 0.000 1.971 284 L HA -0.176 4.164 4.340 0.000 0.000 0.215 284 L C 2.383 178.986 176.870 -0.445 0.000 1.072 284 L CA 2.036 56.767 54.840 -0.182 0.000 0.758 284 L CB -1.750 40.236 42.059 -0.121 0.000 0.889 284 L HN -0.048 nan 8.230 nan 0.000 0.433 285 V N -3.284 116.187 119.914 -0.737 0.000 2.913 285 V HA -0.131 3.989 4.120 0.000 0.000 0.260 285 V C 2.006 177.905 176.094 -0.324 0.000 1.098 285 V CA 1.250 63.069 62.300 -0.802 0.000 1.121 285 V CB -0.687 30.718 31.823 -0.695 0.000 0.714 285 V HN 0.440 nan 8.190 nan 0.000 0.487 286 E N 1.695 121.767 120.200 -0.213 0.000 2.051 286 E HA 0.307 4.657 4.350 0.000 0.000 0.189 286 E C 1.258 177.826 176.600 -0.054 0.000 0.979 286 E CA 0.884 57.220 56.400 -0.107 0.000 0.803 286 E CB -0.044 29.605 29.700 -0.084 0.000 0.761 286 E HN 0.805 nan 8.360 nan 0.000 0.451 287 G N 0.999 109.772 108.800 -0.045 0.000 2.881 287 G HA2 -0.033 3.927 3.960 0.000 0.000 0.597 287 G HA3 -0.033 3.927 3.960 0.000 0.000 0.597 287 G C -0.417 174.486 174.900 0.005 0.000 1.188 287 G CA -0.450 44.660 45.100 0.017 0.000 1.218 287 G HN 0.358 nan 8.290 nan 0.000 0.544 288 C N -0.266 119.038 119.300 0.006 0.000 3.274 288 C HA 0.993 5.453 4.460 0.000 0.000 0.371 288 C C 0.220 175.209 174.990 -0.001 0.000 2.432 288 C CA -0.255 58.759 59.018 -0.006 0.000 1.291 288 C CB 1.623 29.352 27.740 -0.018 0.000 2.851 288 C HN 1.117 nan 8.230 nan 0.000 0.456 289 T N 1.287 115.836 114.554 -0.008 0.000 2.841 289 T HA 0.644 4.994 4.350 0.000 0.000 0.285 289 T C -0.484 174.212 174.700 -0.006 0.000 0.991 289 T CA -0.201 61.894 62.100 -0.008 0.000 0.966 289 T CB 1.246 70.104 68.868 -0.017 0.000 0.962 289 T HN 1.648 nan 8.240 nan 0.000 0.438 290 V N 1.018 120.932 119.914 -0.000 0.000 2.815 290 V HA 0.910 5.030 4.120 0.000 0.000 0.314 290 V C -0.186 175.908 176.094 0.001 0.000 1.064 290 V CA -0.717 61.582 62.300 -0.001 0.000 0.952 290 V CB 2.125 33.949 31.823 0.002 0.000 1.020 290 V HN 0.745 nan 8.190 nan 0.000 0.439 291 S N 2.452 118.154 115.700 0.003 0.000 2.442 291 S HA 0.765 5.235 4.470 0.000 0.000 0.297 291 S C 0.049 174.658 174.600 0.014 0.000 1.131 291 S CA 0.193 58.398 58.200 0.009 0.000 1.092 291 S CB 0.596 63.802 63.200 0.010 0.000 0.998 291 S HN 1.471 nan 8.310 nan 0.000 0.478 292 T N 1.673 116.240 114.554 0.023 0.000 2.905 292 T HA 0.496 4.846 4.350 0.000 0.000 0.283 292 T C 0.582 175.341 174.700 0.098 0.000 1.031 292 T CA -0.905 61.215 62.100 0.033 0.000 1.002 292 T CB 0.870 69.724 68.868 -0.024 0.000 1.200 292 T HN 0.533 nan 8.240 nan 0.000 0.560 293 K N -0.318 120.192 120.400 0.183 0.000 2.555 293 K HA 0.040 4.360 4.320 0.000 0.000 0.193 293 K C 0.787 177.579 176.600 0.318 0.000 1.032 293 K CA 0.689 57.122 56.287 0.243 0.000 1.004 293 K CB -0.238 32.420 32.500 0.263 0.000 0.804 293 K HN 0.641 nan 8.250 nan 0.000 0.496 294 H N -0.526 118.545 119.070 0.002 0.000 2.662 294 H HA 0.237 4.793 4.556 0.000 0.000 0.268 294 H C 0.650 175.978 175.328 0.000 0.000 1.152 294 H CA -0.409 55.640 56.048 0.001 0.000 1.072 294 H CB 1.047 30.810 29.762 0.001 0.000 1.660 294 H HN 0.297 nan 8.280 nan 0.000 0.584 295 G N 1.258 110.128 108.800 0.116 0.000 2.352 295 G HA2 -0.135 3.825 3.960 0.000 0.000 0.324 295 G HA3 -0.135 3.825 3.960 0.000 0.000 0.324 295 G C -1.130 173.794 174.900 0.039 0.000 1.249 295 G CA -0.990 44.146 45.100 0.060 0.000 1.053 295 G HN -0.040 nan 8.290 nan 0.000 0.492 296 M N 0.384 119.997 119.600 0.022 0.000 2.264 296 M HA 0.655 5.135 4.480 0.000 0.000 0.352 296 M C 0.077 176.380 176.300 0.004 0.000 1.173 296 M CA -0.862 54.443 55.300 0.009 0.000 1.075 296 M CB 0.932 33.532 32.600 0.000 0.000 1.621 296 M HN 0.523 nan 8.290 nan 0.000 0.457 297 V N 3.289 123.203 119.914 -0.000 0.000 2.540 297 V HA 0.424 4.544 4.120 0.000 0.000 0.302 297 V C -0.271 175.822 176.094 -0.003 0.000 1.035 297 V CA -0.986 61.312 62.300 -0.003 0.000 0.873 297 V CB 2.271 34.091 31.823 -0.005 0.000 0.992 297 V HN 0.686 nan 8.190 nan 0.000 0.428 298 K N 2.481 122.874 120.400 -0.012 0.000 2.264 298 K HA 0.324 4.644 4.320 0.000 0.000 0.277 298 K C 1.065 177.676 176.600 0.017 0.000 1.067 298 K CA 0.038 56.316 56.287 -0.016 0.000 0.900 298 K CB 0.936 33.401 32.500 -0.059 0.000 1.124 298 K HN 0.854 nan 8.250 nan 0.000 0.469 299 T N 0.019 114.609 114.554 0.059 0.000 3.227 299 T HA -0.020 4.330 4.350 0.000 0.000 0.257 299 T C 0.519 175.331 174.700 0.186 0.000 1.162 299 T CA 0.335 62.520 62.100 0.143 0.000 1.051 299 T CB -0.175 68.800 68.868 0.179 0.000 0.953 299 T HN 0.436 nan 8.240 nan 0.000 0.535 300 D N 1.854 122.332 120.400 0.129 0.000 2.221 300 D HA -0.090 4.550 4.640 0.000 0.000 0.204 300 D C 1.313 177.917 176.300 0.507 0.000 0.982 300 D CA 1.248 55.392 54.000 0.239 0.000 0.857 300 D CB -0.212 40.694 40.800 0.177 0.000 0.934 300 D HN 0.765 nan 8.370 nan 0.000 0.475 301 H N -1.068 118.075 119.070 0.121 0.000 2.662 301 H HA 0.196 4.752 4.556 0.000 0.000 0.268 301 H C 0.118 175.513 175.328 0.111 0.000 1.152 301 H CA -0.735 55.376 56.048 0.106 0.000 1.072 301 H CB 1.175 30.984 29.762 0.079 0.000 1.660 301 H HN -0.041 nan 8.280 nan 0.000 0.584 302 I N 2.746 123.478 120.570 0.269 0.000 2.533 302 I HA -0.053 4.117 4.170 0.000 0.000 0.284 302 I C 0.289 176.515 176.117 0.181 0.000 1.109 302 I CA -0.426 60.958 61.300 0.140 0.000 1.412 302 I CB 0.533 38.579 38.000 0.076 0.000 1.396 302 I HN 0.148 nan 8.210 nan 0.000 0.543 303 L N 8.519 129.776 121.223 0.056 0.000 2.313 303 L HA 0.403 4.743 4.340 0.000 0.000 0.282 303 L C -1.071 175.806 176.870 0.012 0.000 1.092 303 L CA 0.338 55.247 54.840 0.115 0.000 0.831 303 L CB 0.063 42.174 42.059 0.086 0.000 1.159 303 L HN 0.167 nan 8.230 nan 0.000 0.442 304 F N 6.011 125.988 119.950 0.044 0.000 2.415 304 F HA 0.506 5.034 4.527 0.000 0.000 0.348 304 F C 0.231 176.039 175.800 0.013 0.000 1.119 304 F CA -0.447 57.568 58.000 0.025 0.000 1.069 304 F CB 1.201 40.203 39.000 0.004 0.000 1.124 304 F HN 0.310 nan 8.300 nan 0.000 0.472 305 I N 3.945 124.582 120.570 0.112 0.000 2.428 305 I HA 0.426 4.596 4.170 0.000 0.000 0.279 305 I C 0.080 176.078 176.117 -0.198 0.000 1.040 305 I CA -0.535 60.771 61.300 0.010 0.000 1.171 305 I CB 0.700 38.756 38.000 0.092 0.000 1.312 305 I HN 0.665 nan 8.210 nan 0.000 0.470 306 A N 4.524 127.284 122.820 -0.100 0.000 2.287 306 A HA 0.770 5.091 4.320 0.000 0.000 0.273 306 A C 0.089 177.538 177.584 -0.225 0.000 1.091 306 A CA -0.181 51.770 52.037 -0.144 0.000 0.817 306 A CB 1.081 20.082 19.000 0.001 0.000 1.069 306 A HN 0.617 nan 8.150 nan 0.000 0.492 307 S N -0.623 114.944 115.700 -0.222 0.000 2.542 307 S HA 0.682 5.152 4.470 0.000 0.000 0.276 307 S C -0.646 173.902 174.600 -0.086 0.000 1.148 307 S CA 0.213 58.334 58.200 -0.131 0.000 0.886 307 S CB 1.103 64.127 63.200 -0.294 0.000 1.109 307 S HN 2.294 nan 8.310 nan 0.000 0.458 308 G N 0.869 109.649 108.800 -0.033 0.000 2.673 308 G HA2 0.675 4.635 3.960 0.000 0.000 0.292 308 G HA3 0.675 4.635 3.960 0.000 0.000 0.292 308 G C 0.359 175.166 174.900 -0.156 0.000 1.450 308 G CA -0.011 44.890 45.100 -0.332 0.000 0.837 308 G HN 1.288 nan 8.290 nan 0.000 0.505 309 A N 0.110 122.817 122.820 -0.188 0.000 2.021 309 A HA 0.461 4.781 4.320 0.000 0.000 0.216 309 A C 1.009 178.654 177.584 0.102 0.000 1.163 309 A CA 0.765 52.800 52.037 -0.003 0.000 0.676 309 A CB -0.652 18.339 19.000 -0.015 0.000 0.818 309 A HN 1.441 nan 8.150 nan 0.000 0.453 310 F N -0.810 119.154 119.950 0.023 0.000 2.969 310 F HA -0.238 4.289 4.527 0.000 0.000 0.273 310 F C 1.274 177.085 175.800 0.017 0.000 0.986 310 F CA 0.851 58.862 58.000 0.018 0.000 0.926 310 F CB -1.759 37.251 39.000 0.016 0.000 0.887 310 F HN 0.280 nan 8.300 nan 0.000 0.816 311 Q N 0.233 120.097 119.800 0.107 0.000 2.204 311 Q HA 0.109 4.449 4.340 0.000 0.000 0.198 311 Q C 2.452 178.497 176.000 0.076 0.000 0.946 311 Q CA 1.809 57.661 55.803 0.081 0.000 0.859 311 Q CB 0.126 28.888 28.738 0.041 0.000 0.946 311 Q HN 0.840 nan 8.270 nan 0.000 0.474 312 I N -3.431 117.181 120.570 0.070 0.000 3.039 312 I HA 0.371 4.541 4.170 0.000 0.000 0.270 312 I C 0.990 177.163 176.117 0.094 0.000 1.150 312 I CA 0.042 61.379 61.300 0.063 0.000 1.448 312 I CB 0.010 38.032 38.000 0.037 0.000 1.197 312 I HN -0.145 nan 8.210 nan 0.000 0.450 313 A N 1.491 124.397 122.820 0.143 0.000 2.269 313 A HA 0.731 5.051 4.320 0.000 0.000 0.327 313 A C -0.507 177.282 177.584 0.341 0.000 1.112 313 A CA -0.598 51.564 52.037 0.209 0.000 0.865 313 A CB 0.919 20.047 19.000 0.212 0.000 1.227 313 A HN 0.318 nan 8.150 nan 0.000 0.498 314 K N 0.203 120.731 120.400 0.214 0.000 2.435 314 K HA 0.415 4.735 4.320 0.000 0.000 0.251 314 K C -2.334 174.138 176.600 -0.213 0.000 0.954 314 K CA -1.780 54.493 56.287 -0.023 0.000 0.820 314 K CB 2.024 34.496 32.500 -0.046 0.000 1.292 314 K HN 0.215 nan 8.250 nan 0.000 0.436 315 P HA -0.274 nan 4.420 nan 0.000 0.216 315 P C 1.123 178.322 177.300 -0.168 0.000 1.154 315 P CA 1.629 64.441 63.100 -0.481 0.000 0.865 315 P CB 0.109 31.505 31.700 -0.508 0.000 0.789 316 S N -1.258 114.361 115.700 -0.136 0.000 2.462 316 S HA -0.197 4.273 4.470 0.000 0.000 0.243 316 S C 1.279 175.862 174.600 -0.028 0.000 1.003 316 S CA 1.620 59.780 58.200 -0.067 0.000 0.970 316 S CB -1.157 62.010 63.200 -0.055 0.000 0.762 316 S HN 0.144 nan 8.310 nan 0.000 0.510 317 D N 0.891 121.288 120.400 -0.006 0.000 2.339 317 D HA 0.322 4.962 4.640 0.000 0.000 0.217 317 D C 0.426 176.754 176.300 0.046 0.000 1.050 317 D CA -0.027 53.991 54.000 0.030 0.000 0.856 317 D CB -0.086 40.749 40.800 0.058 0.000 0.922 317 D HN 0.425 nan 8.370 nan 0.000 0.518 318 L N 1.124 122.372 121.223 0.041 0.000 2.472 318 L HA 0.216 4.556 4.340 0.000 0.000 0.260 318 L C 0.931 177.815 176.870 0.022 0.000 1.209 318 L CA -0.808 54.063 54.840 0.051 0.000 0.817 318 L CB 0.535 42.624 42.059 0.049 0.000 1.106 318 L HN -0.024 nan 8.230 nan 0.000 0.479 319 I N -1.079 119.502 120.570 0.019 0.000 2.618 319 I HA 0.086 4.256 4.170 0.000 0.000 0.284 319 I C -1.794 174.321 176.117 -0.004 0.000 1.146 319 I CA -1.448 59.855 61.300 0.005 0.000 1.425 319 I CB -0.038 37.962 38.000 0.001 0.000 1.383 319 I HN 0.411 nan 8.210 nan 0.000 0.562 320 P HA -0.248 nan 4.420 nan 0.000 0.219 320 P C 1.198 178.488 177.300 -0.017 0.000 1.161 320 P CA 1.863 64.955 63.100 -0.013 0.000 0.909 320 P CB 0.139 31.832 31.700 -0.012 0.000 0.793 321 E N -0.904 119.285 120.200 -0.019 0.000 2.048 321 E HA -0.223 4.127 4.350 0.000 0.000 0.202 321 E C 1.908 178.490 176.600 -0.032 0.000 1.021 321 E CA 1.249 57.634 56.400 -0.026 0.000 0.825 321 E CB -1.359 28.323 29.700 -0.029 0.000 0.756 321 E HN 0.109 nan 8.360 nan 0.000 0.454 322 L N 1.016 122.220 121.223 -0.031 0.000 2.017 322 L HA -0.237 4.103 4.340 0.000 0.000 0.208 322 L C 2.072 178.926 176.870 -0.027 0.000 1.073 322 L CA 1.856 56.675 54.840 -0.035 0.000 0.745 322 L CB -0.617 41.428 42.059 -0.024 0.000 0.894 322 L HN 0.167 nan 8.230 nan 0.000 0.432 323 Q N -0.635 119.153 119.800 -0.020 0.000 2.029 323 Q HA -0.243 4.097 4.340 0.000 0.000 0.209 323 Q C 2.069 178.053 176.000 -0.025 0.000 0.999 323 Q CA 1.826 57.615 55.803 -0.023 0.000 0.857 323 Q CB -0.893 27.829 28.738 -0.026 0.000 0.926 323 Q HN 0.700 nan 8.270 nan 0.000 0.415 324 G N 0.572 109.357 108.800 -0.025 0.000 2.485 324 G HA2 -0.258 3.703 3.960 0.000 0.000 0.221 324 G HA3 -0.258 3.703 3.960 0.000 0.000 0.221 324 G C 1.352 176.237 174.900 -0.025 0.000 1.115 324 G CA 0.439 45.525 45.100 -0.024 0.000 0.751 324 G HN 0.087 nan 8.290 nan 0.000 0.567 325 R N -0.289 120.191 120.500 -0.032 0.000 2.391 325 R HA 0.306 4.646 4.340 0.000 0.000 0.249 325 R C 0.065 176.346 176.300 -0.032 0.000 0.957 325 R CA 0.025 56.100 56.100 -0.041 0.000 1.093 325 R CB -0.108 30.153 30.300 -0.066 0.000 1.156 325 R HN 0.339 nan 8.270 nan 0.000 0.526 326 L N 1.533 122.745 121.223 -0.018 0.000 2.625 326 L HA 0.255 4.595 4.340 0.000 0.000 0.255 326 L C -1.566 175.301 176.870 -0.005 0.000 1.493 326 L CA -1.051 53.787 54.840 -0.004 0.000 0.796 326 L CB 1.794 43.852 42.059 -0.001 0.000 1.064 326 L HN -0.180 nan 8.230 nan 0.000 0.516 327 P HA -0.137 nan 4.420 nan 0.000 0.218 327 P C 0.630 177.930 177.300 0.001 0.000 1.148 327 P CA 1.141 64.239 63.100 -0.004 0.000 0.822 327 P CB 0.564 32.263 31.700 -0.001 0.000 0.784 328 I N 1.251 121.827 120.570 0.011 0.000 2.312 328 I HA 0.196 4.366 4.170 0.000 0.000 0.291 328 I C 0.620 176.745 176.117 0.014 0.000 1.031 328 I CA -0.544 60.766 61.300 0.016 0.000 1.293 328 I CB 0.545 38.562 38.000 0.029 0.000 1.403 328 I HN -0.208 nan 8.210 nan 0.000 0.484 329 R N 5.514 126.017 120.500 0.005 0.000 2.562 329 R HA 0.771 5.111 4.340 0.000 0.000 0.298 329 R C -1.100 175.207 176.300 0.011 0.000 0.961 329 R CA -0.965 55.135 56.100 -0.001 0.000 0.881 329 R CB 2.548 32.832 30.300 -0.027 0.000 1.159 329 R HN 0.405 nan 8.270 nan 0.000 0.450 330 V N 1.692 121.620 119.914 0.024 0.000 2.969 330 V HA 0.345 4.465 4.120 0.000 0.000 0.304 330 V C -1.065 175.058 176.094 0.049 0.000 1.192 330 V CA -0.640 61.681 62.300 0.035 0.000 0.962 330 V CB 2.623 34.474 31.823 0.047 0.000 1.045 330 V HN 0.752 nan 8.190 nan 0.000 0.428 331 E N 4.450 124.678 120.200 0.046 0.000 2.212 331 E HA 0.645 4.995 4.350 0.000 0.000 0.270 331 E C -1.619 175.021 176.600 0.068 0.000 0.956 331 E CA -0.799 55.637 56.400 0.060 0.000 0.825 331 E CB 2.392 32.120 29.700 0.046 0.000 1.167 331 E HN 0.443 nan 8.360 nan 0.000 0.400 332 L N 2.294 123.566 121.223 0.082 0.000 2.346 332 L HA 0.270 4.610 4.340 0.000 0.000 0.276 332 L C -0.473 176.444 176.870 0.078 0.000 1.006 332 L CA -0.653 54.237 54.840 0.082 0.000 0.817 332 L CB 1.596 43.714 42.059 0.098 0.000 1.272 332 L HN 0.379 nan 8.230 nan 0.000 0.421 333 Q N 1.569 121.412 119.800 0.072 0.000 2.259 333 Q HA 0.687 5.027 4.340 0.000 0.000 0.246 333 Q C -0.045 176.004 176.000 0.081 0.000 0.920 333 Q CA -0.365 55.479 55.803 0.069 0.000 0.895 333 Q CB 1.262 30.035 28.738 0.058 0.000 1.220 333 Q HN 0.706 nan 8.270 nan 0.000 0.439 334 A N 2.306 125.175 122.820 0.081 0.000 2.483 334 A HA 0.269 4.589 4.320 0.000 0.000 0.238 334 A C -0.441 177.209 177.584 0.109 0.000 1.070 334 A CA -0.269 51.823 52.037 0.092 0.000 0.770 334 A CB -0.001 19.047 19.000 0.081 0.000 1.008 334 A HN 0.699 nan 8.150 nan 0.000 0.497 335 L N 1.123 122.430 121.223 0.140 0.000 2.439 335 L HA 0.466 4.806 4.340 0.000 0.000 0.261 335 L C 1.045 177.974 176.870 0.098 0.000 1.153 335 L CA -0.371 54.553 54.840 0.141 0.000 0.808 335 L CB 1.194 43.431 42.059 0.298 0.000 1.126 335 L HN 0.932 nan 8.230 nan 0.000 0.460 336 T N -3.563 110.978 114.554 -0.021 0.000 2.927 336 T HA 0.224 4.574 4.350 0.000 0.000 0.286 336 T C 0.882 175.334 174.700 -0.413 0.000 1.040 336 T CA -0.639 61.361 62.100 -0.166 0.000 1.010 336 T CB 1.479 70.236 68.868 -0.185 0.000 1.177 336 T HN 0.513 nan 8.240 nan 0.000 0.546 337 T N 1.381 115.553 114.554 -0.636 0.000 2.759 337 T HA -0.119 4.231 4.350 0.000 0.000 0.269 337 T C 2.183 176.792 174.700 -0.152 0.000 1.042 337 T CA 1.963 63.803 62.100 -0.435 0.000 1.140 337 T CB -0.648 67.911 68.868 -0.514 0.000 0.864 337 T HN 0.694 nan 8.240 nan 0.000 0.455 338 S N 1.595 117.205 115.700 -0.150 0.000 2.368 338 S HA -0.124 4.346 4.470 0.000 0.000 0.224 338 S C 1.789 176.405 174.600 0.027 0.000 1.029 338 S CA 0.950 59.120 58.200 -0.050 0.000 0.988 338 S CB -0.388 62.773 63.200 -0.064 0.000 0.838 338 S HN 0.505 nan 8.310 nan 0.000 0.462 339 D N 1.171 121.592 120.400 0.035 0.000 2.092 339 D HA -0.081 4.559 4.640 0.000 0.000 0.193 339 D C 1.676 178.136 176.300 0.266 0.000 0.994 339 D CA 0.988 55.065 54.000 0.129 0.000 0.828 339 D CB -0.368 40.520 40.800 0.147 0.000 0.963 339 D HN 0.251 nan 8.370 nan 0.000 0.450 340 F N 1.807 121.788 119.950 0.052 0.000 2.091 340 F HA -0.153 4.374 4.527 0.000 0.000 0.299 340 F C 2.438 178.246 175.800 0.013 0.000 1.103 340 F CA 0.839 58.866 58.000 0.045 0.000 1.228 340 F CB -1.068 37.986 39.000 0.091 0.000 0.984 340 F HN 0.080 nan 8.300 nan 0.000 0.477 341 E N -0.398 119.930 120.200 0.214 0.000 2.160 341 E HA -0.218 4.132 4.350 0.000 0.000 0.195 341 E C 2.276 178.911 176.600 0.057 0.000 0.991 341 E CA 1.201 57.661 56.400 0.100 0.000 0.810 341 E CB -0.193 29.546 29.700 0.064 0.000 0.742 341 E HN 0.448 nan 8.360 nan 0.000 0.466 342 R N 0.352 120.893 120.500 0.068 0.000 2.075 342 R HA 0.029 4.369 4.340 0.000 0.000 0.226 342 R C 2.457 178.774 176.300 0.029 0.000 1.114 342 R CA 0.743 56.866 56.100 0.038 0.000 0.972 342 R CB -0.230 30.094 30.300 0.039 0.000 0.869 342 R HN 0.134 nan 8.270 nan 0.000 0.437 343 I N 0.935 121.536 120.570 0.053 0.000 2.248 343 I HA -0.293 3.877 4.170 0.000 0.000 0.248 343 I C 1.925 178.032 176.117 -0.016 0.000 1.107 343 I CA 0.919 62.232 61.300 0.022 0.000 1.373 343 I CB -0.215 37.791 38.000 0.010 0.000 1.055 343 I HN 0.128 nan 8.210 nan 0.000 0.418 344 L N 0.359 121.567 121.223 -0.026 0.000 2.131 344 L HA -0.170 4.171 4.340 0.000 0.000 0.210 344 L C 2.439 179.253 176.870 -0.093 0.000 1.092 344 L CA 2.554 57.351 54.840 -0.072 0.000 0.759 344 L CB -1.176 40.840 42.059 -0.070 0.000 0.903 344 L HN 0.513 nan 8.230 nan 0.000 0.435 345 T N -7.330 107.189 114.554 -0.058 0.000 3.048 345 T HA 0.095 4.445 4.350 0.000 0.000 0.254 345 T C 1.474 176.153 174.700 -0.036 0.000 0.942 345 T CA -0.049 62.015 62.100 -0.059 0.000 0.931 345 T CB 0.085 68.923 68.868 -0.050 0.000 1.220 345 T HN 0.169 nan 8.240 nan 0.000 0.503 346 E N 2.112 122.298 120.200 -0.024 0.000 2.015 346 E HA 0.068 4.418 4.350 0.000 0.000 0.191 346 E C -1.543 175.030 176.600 -0.044 0.000 0.991 346 E CA 0.442 56.826 56.400 -0.027 0.000 0.802 346 E CB -1.417 28.273 29.700 -0.017 0.000 0.759 346 E HN 0.440 nan 8.360 nan 0.000 0.447 347 P HA -0.128 nan 4.420 nan 0.000 0.269 347 P C -0.028 177.214 177.300 -0.097 0.000 1.185 347 P CA 0.661 63.718 63.100 -0.071 0.000 0.769 347 P CB 0.350 32.045 31.700 -0.009 0.000 0.809 348 N N 1.032 119.608 118.700 -0.206 0.000 2.011 348 N HA -0.199 4.541 4.740 0.000 0.000 0.199 348 N C 0.627 176.113 175.510 -0.041 0.000 1.047 348 N CA 1.410 54.362 53.050 -0.163 0.000 0.863 348 N CB -0.214 38.092 38.487 -0.303 0.000 1.056 348 N HN 0.440 nan 8.380 nan 0.000 0.427 349 A N 1.088 123.923 122.820 0.025 0.000 3.213 349 A HA 0.262 4.582 4.320 0.000 0.000 0.308 349 A C 0.038 177.632 177.584 0.016 0.000 1.177 349 A CA -0.566 51.487 52.037 0.026 0.000 1.010 349 A CB -0.145 18.881 19.000 0.043 0.000 1.092 349 A HN 0.313 nan 8.150 nan 0.000 0.583 350 S N 0.159 115.860 115.700 0.001 0.000 2.558 350 S HA 0.077 4.547 4.470 0.000 0.000 0.287 350 S C 1.370 175.962 174.600 -0.014 0.000 1.321 350 S CA 0.202 58.398 58.200 -0.007 0.000 1.048 350 S CB -0.186 62.995 63.200 -0.032 0.000 0.844 350 S HN 0.747 nan 8.310 nan 0.000 0.512 351 I N -0.257 120.315 120.570 0.004 0.000 2.381 351 I HA -0.198 3.972 4.170 0.000 0.000 0.255 351 I C 2.229 178.383 176.117 0.061 0.000 1.140 351 I CA 1.702 63.019 61.300 0.028 0.000 1.404 351 I CB -1.600 36.474 38.000 0.124 0.000 1.075 351 I HN 0.626 nan 8.210 nan 0.000 0.433 352 T N 1.270 115.786 114.554 -0.064 0.000 2.701 352 T HA -0.052 4.298 4.350 0.000 0.000 0.263 352 T C 2.022 176.719 174.700 -0.004 0.000 1.040 352 T CA 1.590 63.539 62.100 -0.251 0.000 1.147 352 T CB -0.196 68.390 68.868 -0.470 0.000 0.865 352 T HN 0.209 nan 8.240 nan 0.000 0.426 353 V N 1.439 121.351 119.914 -0.004 0.000 2.759 353 V HA -0.141 3.979 4.120 0.000 0.000 0.256 353 V C 2.485 178.604 176.094 0.042 0.000 1.080 353 V CA 1.448 63.772 62.300 0.041 0.000 1.101 353 V CB -0.595 31.235 31.823 0.012 0.000 0.698 353 V HN 0.503 nan 8.190 nan 0.000 0.477 354 Q N -1.280 118.522 119.800 0.002 0.000 2.046 354 Q HA -0.175 4.165 4.340 0.000 0.000 0.200 354 Q C 2.229 178.182 176.000 -0.079 0.000 0.975 354 Q CA 1.950 57.707 55.803 -0.077 0.000 0.836 354 Q CB -0.194 28.438 28.738 -0.177 0.000 0.896 354 Q HN 0.666 nan 8.270 nan 0.000 0.428 355 Y N 1.021 121.372 120.300 0.085 0.000 2.114 355 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 355 Y C 2.389 178.366 175.900 0.128 0.000 1.143 355 Y CA 1.274 59.450 58.100 0.127 0.000 1.135 355 Y CB -0.171 38.425 38.460 0.226 0.000 0.980 355 Y HN -0.025 nan 8.280 nan 0.000 0.499 356 K N 0.093 120.706 120.400 0.355 0.000 2.089 356 K HA -0.282 4.038 4.320 0.000 0.000 0.210 356 K C 2.212 178.882 176.600 0.117 0.000 1.048 356 K CA 1.355 57.776 56.287 0.224 0.000 0.926 356 K CB -0.371 32.272 32.500 0.239 0.000 0.714 356 K HN 0.323 nan 8.250 nan 0.000 0.448 357 A N 1.379 124.253 122.820 0.089 0.000 1.835 357 A HA -0.173 4.147 4.320 0.000 0.000 0.215 357 A C 2.180 179.782 177.584 0.030 0.000 1.199 357 A CA 1.517 53.578 52.037 0.040 0.000 0.615 357 A CB -0.861 18.148 19.000 0.015 0.000 0.838 357 A HN 0.297 nan 8.150 nan 0.000 0.444 358 L N -0.980 120.255 121.223 0.019 0.000 2.051 358 L HA -0.285 4.055 4.340 0.000 0.000 0.214 358 L C 2.846 179.738 176.870 0.037 0.000 1.076 358 L CA 1.530 56.376 54.840 0.011 0.000 0.758 358 L CB -0.572 41.477 42.059 -0.015 0.000 0.890 358 L HN 0.375 nan 8.230 nan 0.000 0.433 359 M N -0.750 118.891 119.600 0.068 0.000 2.175 359 M HA -0.116 4.365 4.480 0.000 0.000 0.264 359 M C 2.570 178.882 176.300 0.020 0.000 1.063 359 M CA 1.796 57.125 55.300 0.048 0.000 1.119 359 M CB -1.422 31.209 32.600 0.052 0.000 1.377 359 M HN 0.298 nan 8.290 nan 0.000 0.415 360 A N -0.554 122.279 122.820 0.021 0.000 2.024 360 A HA -0.146 4.174 4.320 0.000 0.000 0.220 360 A C 2.345 179.931 177.584 0.003 0.000 1.164 360 A CA 2.081 54.123 52.037 0.008 0.000 0.643 360 A CB -1.142 17.866 19.000 0.012 0.000 0.806 360 A HN 0.460 nan 8.150 nan 0.000 0.451 361 T N -0.274 114.283 114.554 0.005 0.000 2.849 361 T HA -0.099 4.251 4.350 0.000 0.000 0.270 361 T C 1.340 176.037 174.700 -0.005 0.000 1.066 361 T CA 1.585 63.685 62.100 -0.001 0.000 1.130 361 T CB -0.222 68.645 68.868 -0.001 0.000 0.864 361 T HN 0.554 nan 8.240 nan 0.000 0.481 362 E N -0.303 119.894 120.200 -0.005 0.000 2.476 362 E HA 0.251 4.602 4.350 0.000 0.000 0.196 362 E C 1.228 177.820 176.600 -0.014 0.000 1.029 362 E CA 0.315 56.708 56.400 -0.012 0.000 0.896 362 E CB 0.496 30.187 29.700 -0.015 0.000 1.012 362 E HN 0.505 nan 8.360 nan 0.000 0.475 363 G N 1.275 110.069 108.800 -0.010 0.000 2.171 363 G HA2 -0.244 3.716 3.960 0.000 0.000 0.238 363 G HA3 -0.244 3.716 3.960 0.000 0.000 0.238 363 G C 0.090 174.980 174.900 -0.016 0.000 1.039 363 G CA 0.274 45.367 45.100 -0.012 0.000 0.759 363 G HN 0.133 nan 8.290 nan 0.000 0.501 364 V N 0.493 120.397 119.914 -0.017 0.000 2.495 364 V HA 0.440 4.560 4.120 0.000 0.000 0.298 364 V C 0.415 176.490 176.094 -0.032 0.000 1.031 364 V CA -0.922 61.361 62.300 -0.028 0.000 0.871 364 V CB 1.921 33.724 31.823 -0.032 0.000 0.988 364 V HN 0.439 nan 8.190 nan 0.000 0.432 365 N N 4.905 123.579 118.700 -0.044 0.000 2.420 365 N HA 0.334 5.074 4.740 0.000 0.000 0.249 365 N C -1.150 174.305 175.510 -0.092 0.000 1.033 365 N CA -0.608 52.413 53.050 -0.048 0.000 0.944 365 N CB 0.604 39.067 38.487 -0.040 0.000 1.113 365 N HN 0.456 nan 8.380 nan 0.000 0.502 366 I N 3.009 123.518 120.570 -0.102 0.000 2.377 366 I HA 0.271 4.441 4.170 0.000 0.000 0.293 366 I C -0.207 175.794 176.117 -0.193 0.000 0.987 366 I CA -0.423 60.746 61.300 -0.219 0.000 1.185 366 I CB 1.580 39.429 38.000 -0.252 0.000 1.341 366 I HN 0.509 nan 8.210 nan 0.000 0.455 367 E N 6.734 126.777 120.200 -0.261 0.000 2.235 367 E HA 0.306 4.656 4.350 0.000 0.000 0.252 367 E C -1.275 175.225 176.600 -0.167 0.000 0.886 367 E CA -0.525 55.801 56.400 -0.122 0.000 0.767 367 E CB 1.689 31.349 29.700 -0.065 0.000 1.205 367 E HN 0.220 nan 8.360 nan 0.000 0.421 368 F N 1.524 121.457 119.950 -0.028 0.000 2.444 368 F HA 0.117 4.644 4.527 0.000 0.000 0.360 368 F C 1.349 177.147 175.800 -0.004 0.000 1.106 368 F CA 0.114 58.103 58.000 -0.019 0.000 1.170 368 F CB 0.687 39.686 39.000 -0.001 0.000 1.113 368 F HN 0.061 nan 8.300 nan 0.000 0.521 369 T N 2.600 117.240 114.554 0.143 0.000 2.868 369 T HA 0.015 4.365 4.350 0.000 0.000 0.292 369 T C 0.812 175.579 174.700 0.113 0.000 1.028 369 T CA -0.433 61.725 62.100 0.097 0.000 1.059 369 T CB 0.841 69.746 68.868 0.063 0.000 0.991 369 T HN 0.496 nan 8.240 nan 0.000 0.531 370 D N 0.825 121.272 120.400 0.078 0.000 2.144 370 D HA -0.069 4.571 4.640 0.000 0.000 0.199 370 D C 2.163 178.504 176.300 0.068 0.000 0.984 370 D CA 1.152 55.191 54.000 0.065 0.000 0.834 370 D CB -0.125 40.701 40.800 0.043 0.000 0.955 370 D HN 0.382 nan 8.370 nan 0.000 0.465 371 S N -0.382 115.357 115.700 0.065 0.000 2.399 371 S HA -0.082 4.388 4.470 0.000 0.000 0.231 371 S C 2.104 176.757 174.600 0.088 0.000 1.022 371 S CA 1.080 59.319 58.200 0.064 0.000 0.983 371 S CB -0.506 62.727 63.200 0.056 0.000 0.803 371 S HN 0.414 nan 8.310 nan 0.000 0.480 372 G N 1.681 110.550 108.800 0.116 0.000 2.430 372 G HA2 -0.031 3.929 3.960 0.000 0.000 0.216 372 G HA3 -0.031 3.929 3.960 0.000 0.000 0.216 372 G C 1.259 176.261 174.900 0.170 0.000 1.146 372 G CA 0.274 45.471 45.100 0.161 0.000 0.793 372 G HN 0.355 nan 8.290 nan 0.000 0.537 373 I N 1.064 121.719 120.570 0.142 0.000 2.163 373 I HA -0.081 4.089 4.170 0.000 0.000 0.240 373 I C 2.516 178.684 176.117 0.086 0.000 1.081 373 I CA 1.227 62.583 61.300 0.093 0.000 1.353 373 I CB -0.944 37.087 38.000 0.052 0.000 1.054 373 I HN 0.199 nan 8.210 nan 0.000 0.407 374 K N 0.594 121.039 120.400 0.074 0.000 2.173 374 K HA -0.242 4.078 4.320 0.000 0.000 0.207 374 K C 2.206 178.853 176.600 0.077 0.000 1.046 374 K CA 1.608 57.932 56.287 0.062 0.000 0.929 374 K CB 0.073 32.597 32.500 0.041 0.000 0.720 374 K HN 0.015 nan 8.250 nan 0.000 0.453 375 R N 0.362 120.917 120.500 0.091 0.000 2.127 375 R HA 0.138 4.478 4.340 0.000 0.000 0.217 375 R C 2.008 178.378 176.300 0.117 0.000 1.074 375 R CA 0.784 56.943 56.100 0.098 0.000 0.991 375 R CB -0.142 30.217 30.300 0.099 0.000 0.895 375 R HN 0.232 nan 8.270 nan 0.000 0.450 376 I N -0.127 120.516 120.570 0.122 0.000 2.142 376 I HA -0.258 3.912 4.170 0.000 0.000 0.240 376 I C 2.257 178.458 176.117 0.139 0.000 1.078 376 I CA 1.439 62.809 61.300 0.116 0.000 1.343 376 I CB -0.414 37.642 38.000 0.092 0.000 1.046 376 I HN 0.168 nan 8.210 nan 0.000 0.405 377 A N 0.538 123.454 122.820 0.160 0.000 1.883 377 A HA -0.260 4.060 4.320 0.000 0.000 0.217 377 A C 2.212 179.988 177.584 0.319 0.000 1.186 377 A CA 1.968 54.172 52.037 0.277 0.000 0.624 377 A CB -0.718 18.428 19.000 0.243 0.000 0.822 377 A HN 0.463 nan 8.150 nan 0.000 0.444 378 E N -0.391 119.926 120.200 0.197 0.000 2.110 378 E HA -0.101 4.249 4.350 0.000 0.000 0.193 378 E C 2.302 179.044 176.600 0.236 0.000 0.988 378 E CA 0.877 57.389 56.400 0.187 0.000 0.804 378 E CB -0.290 29.467 29.700 0.094 0.000 0.745 378 E HN 0.638 nan 8.360 nan 0.000 0.458 379 A N 1.573 124.505 122.820 0.186 0.000 1.877 379 A HA -0.139 4.181 4.320 0.000 0.000 0.216 379 A C 2.401 180.091 177.584 0.176 0.000 1.186 379 A CA 1.731 53.862 52.037 0.156 0.000 0.620 379 A CB -0.733 18.338 19.000 0.118 0.000 0.822 379 A HN 0.301 nan 8.150 nan 0.000 0.443 380 A N -1.022 121.922 122.820 0.207 0.000 1.851 380 A HA -0.218 4.103 4.320 0.000 0.000 0.216 380 A C 2.128 179.878 177.584 0.278 0.000 1.195 380 A CA 1.579 53.735 52.037 0.197 0.000 0.622 380 A CB -1.139 17.958 19.000 0.162 0.000 0.831 380 A HN 0.853 nan 8.150 nan 0.000 0.444 381 W N 0.748 122.209 121.300 0.268 0.000 2.304 381 W HA -0.286 4.374 4.660 -0.000 0.000 0.315 381 W C 2.111 178.681 176.519 0.085 0.000 1.233 381 W CA 2.786 60.227 57.345 0.160 0.000 1.261 381 W CB -0.569 28.903 29.460 0.020 0.000 1.150 381 W HN 0.499 nan 8.180 nan 0.000 0.494 382 Q N 0.594 120.579 119.800 0.308 0.000 2.135 382 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 382 Q C 2.037 178.070 176.000 0.055 0.000 0.981 382 Q CA 2.661 58.579 55.803 0.192 0.000 0.856 382 Q CB -0.848 28.000 28.738 0.184 0.000 0.902 382 Q HN 0.197 nan 8.270 nan 0.000 0.425 383 V N 0.550 120.492 119.914 0.046 0.000 2.453 383 V HA -0.159 3.961 4.120 0.000 0.000 0.247 383 V C 1.910 177.979 176.094 -0.042 0.000 1.048 383 V CA 1.793 64.101 62.300 0.014 0.000 1.049 383 V CB -0.689 31.152 31.823 0.030 0.000 0.672 383 V HN 0.450 nan 8.190 nan 0.000 0.457 384 N N -0.296 118.346 118.700 -0.096 0.000 2.381 384 N HA -0.193 4.547 4.740 0.000 0.000 0.182 384 N C 1.870 177.238 175.510 -0.236 0.000 1.025 384 N CA 0.877 53.822 53.050 -0.174 0.000 0.888 384 N CB 0.144 38.482 38.487 -0.247 0.000 0.965 384 N HN 0.467 nan 8.380 nan 0.000 0.438 385 E N 0.356 120.410 120.200 -0.244 0.000 2.102 385 E HA -0.018 4.332 4.350 0.000 0.000 0.190 385 E C 1.799 178.361 176.600 -0.065 0.000 0.971 385 E CA 1.080 57.374 56.400 -0.176 0.000 0.821 385 E CB -0.013 29.622 29.700 -0.109 0.000 0.777 385 E HN 0.240 nan 8.360 nan 0.000 0.460 386 S N -1.097 114.584 115.700 -0.031 0.000 2.489 386 S HA 0.008 4.478 4.470 0.000 0.000 0.228 386 S C 1.325 175.920 174.600 -0.007 0.000 0.995 386 S CA 0.792 58.990 58.200 -0.003 0.000 0.934 386 S CB -0.369 62.842 63.200 0.018 0.000 0.771 386 S HN 0.375 nan 8.310 nan 0.000 0.522 387 T N -0.597 113.945 114.554 -0.021 0.000 2.412 387 T HA 0.516 4.866 4.350 0.000 0.000 0.202 387 T C -0.758 173.922 174.700 -0.034 0.000 0.848 387 T CA -0.650 61.441 62.100 -0.016 0.000 1.196 387 T CB -0.053 68.812 68.868 -0.006 0.000 2.323 387 T HN 0.012 nan 8.240 nan 0.000 0.482 388 E N 2.129 122.309 120.200 -0.035 0.000 2.283 388 E HA 0.353 4.703 4.350 0.000 0.000 0.278 388 E C -0.575 175.990 176.600 -0.058 0.000 1.027 388 E CA -0.399 55.976 56.400 -0.042 0.000 0.843 388 E CB 0.550 30.228 29.700 -0.036 0.000 1.062 388 E HN 0.488 nan 8.360 nan 0.000 0.401 389 N N 4.075 122.733 118.700 -0.069 0.000 2.408 389 N HA 0.098 4.838 4.740 0.000 0.000 0.257 389 N C -0.179 175.298 175.510 -0.055 0.000 1.064 389 N CA -0.077 52.918 53.050 -0.092 0.000 0.952 389 N CB 0.451 38.861 38.487 -0.128 0.000 1.093 389 N HN 0.610 nan 8.380 nan 0.000 0.490 390 I N 1.012 121.556 120.570 -0.043 0.000 3.833 390 I HA 0.437 4.607 4.170 0.000 0.000 0.328 390 I C 0.851 176.963 176.117 -0.008 0.000 1.554 390 I CA -0.514 60.773 61.300 -0.022 0.000 1.116 390 I CB 0.077 38.063 38.000 -0.023 0.000 1.182 390 I HN 0.535 nan 8.210 nan 0.000 0.459 391 G N 2.124 110.935 108.800 0.018 0.000 2.552 391 G HA2 -0.355 3.605 3.960 0.000 0.000 0.265 391 G HA3 -0.355 3.605 3.960 0.000 0.000 0.265 391 G C 0.802 175.705 174.900 0.005 0.000 1.234 391 G CA 0.464 45.615 45.100 0.086 0.000 0.944 391 G HN 0.801 nan 8.290 nan 0.000 0.568 392 A N -0.371 122.401 122.820 -0.081 0.000 2.178 392 A HA 0.054 4.374 4.320 0.000 0.000 0.218 392 A C 2.383 179.681 177.584 -0.478 0.000 1.157 392 A CA 2.068 53.848 52.037 -0.429 0.000 0.689 392 A CB -0.381 18.470 19.000 -0.249 0.000 0.787 392 A HN 0.681 nan 8.150 nan 0.000 0.465 393 R N -0.922 119.430 120.500 -0.246 0.000 2.105 393 R HA -0.166 4.174 4.340 0.000 0.000 0.239 393 R C 2.293 178.453 176.300 -0.233 0.000 1.135 393 R CA 1.482 57.483 56.100 -0.164 0.000 0.967 393 R CB -0.290 30.019 30.300 0.015 0.000 0.861 393 R HN 0.401 nan 8.270 nan 0.000 0.442 394 R N 1.540 121.920 120.500 -0.200 0.000 2.139 394 R HA -0.118 4.222 4.340 0.000 0.000 0.243 394 R C 1.872 178.059 176.300 -0.188 0.000 1.145 394 R CA 1.406 57.422 56.100 -0.139 0.000 0.976 394 R CB -0.724 29.525 30.300 -0.086 0.000 0.866 394 R HN 0.264 nan 8.270 nan 0.000 0.449 395 L N -0.551 120.440 121.223 -0.388 0.000 2.079 395 L HA -0.238 4.102 4.340 0.000 0.000 0.210 395 L C 2.316 179.073 176.870 -0.188 0.000 1.081 395 L CA 1.447 56.081 54.840 -0.343 0.000 0.752 395 L CB -0.714 41.040 42.059 -0.509 0.000 0.896 395 L HN 0.353 nan 8.230 nan 0.000 0.433 396 H N -0.454 118.585 119.070 -0.051 0.000 2.270 396 H HA -0.124 4.432 4.556 0.000 0.000 0.299 396 H C 2.377 177.725 175.328 0.032 0.000 1.077 396 H CA 1.979 58.032 56.048 0.008 0.000 1.294 396 H CB -0.930 28.829 29.762 -0.006 0.000 1.371 396 H HN 0.288 nan 8.280 nan 0.000 0.491 397 T N 1.386 116.020 114.554 0.135 0.000 2.652 397 T HA -0.111 4.239 4.350 0.000 0.000 0.267 397 T C 2.496 177.234 174.700 0.064 0.000 1.039 397 T CA 1.577 63.729 62.100 0.087 0.000 1.153 397 T CB -0.687 68.214 68.868 0.055 0.000 0.863 397 T HN 0.065 nan 8.240 nan 0.000 0.428 398 V N 1.491 121.427 119.914 0.037 0.000 2.287 398 V HA -0.149 3.971 4.120 0.000 0.000 0.248 398 V C 2.472 178.584 176.094 0.030 0.000 1.053 398 V CA 1.502 63.822 62.300 0.033 0.000 1.027 398 V CB -0.699 31.137 31.823 0.023 0.000 0.646 398 V HN 0.408 nan 8.190 nan 0.000 0.447 399 L N -0.531 120.710 121.223 0.030 0.000 2.083 399 L HA -0.148 4.192 4.340 0.000 0.000 0.209 399 L C 2.784 179.598 176.870 -0.094 0.000 1.083 399 L CA 1.568 56.402 54.840 -0.009 0.000 0.752 399 L CB -0.308 41.791 42.059 0.066 0.000 0.899 399 L HN 0.371 nan 8.230 nan 0.000 0.433 400 E N 0.116 120.341 120.200 0.042 0.000 2.047 400 E HA -0.257 4.093 4.350 0.000 0.000 0.191 400 E C 2.173 178.782 176.600 0.014 0.000 0.987 400 E CA 0.986 57.427 56.400 0.068 0.000 0.799 400 E CB -0.005 29.792 29.700 0.162 0.000 0.752 400 E HN 0.260 nan 8.360 nan 0.000 0.449 401 R N 1.174 121.691 120.500 0.028 0.000 2.080 401 R HA -0.145 4.195 4.340 0.000 0.000 0.236 401 R C 2.479 178.778 176.300 -0.001 0.000 1.137 401 R CA 1.521 57.637 56.100 0.026 0.000 0.943 401 R CB -1.276 29.049 30.300 0.042 0.000 0.846 401 R HN 0.252 nan 8.270 nan 0.000 0.431 402 L N -0.117 121.099 121.223 -0.011 0.000 2.013 402 L HA -0.105 4.235 4.340 0.000 0.000 0.212 402 L C 1.673 178.478 176.870 -0.109 0.000 1.073 402 L CA 1.987 56.809 54.840 -0.031 0.000 0.753 402 L CB -0.356 41.717 42.059 0.023 0.000 0.890 402 L HN 0.274 nan 8.230 nan 0.000 0.432 403 M N -1.064 118.450 119.600 -0.143 0.000 2.561 403 M HA 0.034 4.514 4.480 0.000 0.000 0.238 403 M C 1.779 178.040 176.300 -0.066 0.000 1.131 403 M CA 0.440 55.637 55.300 -0.172 0.000 1.046 403 M CB -0.742 31.601 32.600 -0.428 0.000 1.532 403 M HN 0.380 nan 8.290 nan 0.000 0.497 404 E N 1.218 121.404 120.200 -0.024 0.000 2.023 404 E HA -0.218 4.132 4.350 0.000 0.000 0.196 404 E C 1.757 178.399 176.600 0.070 0.000 1.003 404 E CA 1.605 58.029 56.400 0.040 0.000 0.809 404 E CB 0.018 29.740 29.700 0.036 0.000 0.755 404 E HN 0.558 nan 8.360 nan 0.000 0.449 405 E N 0.459 120.688 120.200 0.049 0.000 2.049 405 E HA -0.236 4.114 4.350 0.000 0.000 0.198 405 E C 2.218 178.891 176.600 0.121 0.000 1.007 405 E CA 1.336 57.795 56.400 0.099 0.000 0.809 405 E CB -0.255 29.508 29.700 0.104 0.000 0.749 405 E HN 0.290 nan 8.360 nan 0.000 0.450 406 I N 0.692 121.303 120.570 0.068 0.000 2.163 406 I HA -0.300 3.870 4.170 0.000 0.000 0.243 406 I C 2.685 178.839 176.117 0.062 0.000 1.085 406 I CA 0.922 62.249 61.300 0.045 0.000 1.347 406 I CB -0.364 37.618 38.000 -0.030 0.000 1.044 406 I HN 0.069 nan 8.210 nan 0.000 0.408 407 S N -0.325 115.425 115.700 0.083 0.000 2.400 407 S HA -0.251 4.219 4.470 0.000 0.000 0.232 407 S C 2.036 176.715 174.600 0.131 0.000 1.025 407 S CA 1.442 59.710 58.200 0.114 0.000 0.993 407 S CB -0.314 62.975 63.200 0.148 0.000 0.808 407 S HN 0.491 nan 8.310 nan 0.000 0.478 408 Y N 1.892 122.212 120.300 0.034 0.000 2.176 408 Y HA 0.015 4.565 4.550 0.000 0.000 0.291 408 Y C 2.007 177.922 175.900 0.025 0.000 1.122 408 Y CA 1.802 59.920 58.100 0.030 0.000 1.128 408 Y CB -0.494 37.983 38.460 0.029 0.000 1.005 408 Y HN 0.226 nan 8.280 nan 0.000 0.509 409 D N 0.495 120.946 120.400 0.085 0.000 2.219 409 D HA -0.144 4.496 4.640 0.000 0.000 0.205 409 D C 2.255 178.526 176.300 -0.049 0.000 0.970 409 D CA 1.091 55.089 54.000 -0.004 0.000 0.851 409 D CB -0.699 40.155 40.800 0.090 0.000 0.943 409 D HN 0.467 nan 8.370 nan 0.000 0.488 410 A N 1.220 124.026 122.820 -0.023 0.000 1.827 410 A HA -0.402 3.918 4.320 0.000 0.000 0.262 410 A C 2.413 179.972 177.584 -0.042 0.000 2.408 410 A CA 3.168 55.189 52.037 -0.026 0.000 0.827 410 A CB -1.333 17.659 19.000 -0.014 0.000 0.840 410 A HN 0.279 nan 8.150 nan 0.000 0.513 411 S N -0.351 115.309 115.700 -0.067 0.000 2.400 411 S HA -0.213 4.257 4.470 0.000 0.000 0.234 411 S C 1.402 175.972 174.600 -0.050 0.000 1.049 411 S CA 1.680 59.843 58.200 -0.062 0.000 1.039 411 S CB -0.548 62.599 63.200 -0.088 0.000 0.856 411 S HN 0.701 nan 8.310 nan 0.000 0.465 412 D N 0.169 120.538 120.400 -0.051 0.000 2.333 412 D HA 0.074 4.714 4.640 0.000 0.000 0.208 412 D C 0.749 177.038 176.300 -0.018 0.000 0.984 412 D CA 0.379 54.359 54.000 -0.032 0.000 0.873 412 D CB 0.027 40.810 40.800 -0.029 0.000 0.935 412 D HN 0.282 nan 8.370 nan 0.000 0.521 413 L N 0.709 121.921 121.223 -0.018 0.000 2.611 413 L HA 0.107 4.447 4.340 0.000 0.000 0.229 413 L C 0.950 177.810 176.870 -0.018 0.000 1.137 413 L CA -0.109 54.723 54.840 -0.013 0.000 0.901 413 L CB -0.671 41.381 42.059 -0.011 0.000 1.098 413 L HN -0.236 nan 8.230 nan 0.000 0.456 414 S N 0.146 115.834 115.700 -0.019 0.000 2.558 414 S HA 0.286 4.756 4.470 0.000 0.000 0.293 414 S C 1.571 176.162 174.600 -0.016 0.000 1.292 414 S CA 0.921 59.110 58.200 -0.019 0.000 1.063 414 S CB 0.151 63.340 63.200 -0.019 0.000 0.831 414 S HN 0.782 nan 8.310 nan 0.000 0.499 415 G N 3.534 112.324 108.800 -0.016 0.000 2.253 415 G HA2 -0.225 3.735 3.960 0.000 0.000 0.251 415 G HA3 -0.225 3.735 3.960 0.000 0.000 0.251 415 G C 0.023 174.913 174.900 -0.017 0.000 0.998 415 G CA 0.511 45.602 45.100 -0.014 0.000 0.621 415 G HN 0.781 nan 8.290 nan 0.000 0.524 416 Q N 0.287 120.075 119.800 -0.020 0.000 2.199 416 Q HA 0.593 4.933 4.340 0.000 0.000 0.232 416 Q C -0.452 175.526 176.000 -0.037 0.000 0.969 416 Q CA -0.654 55.135 55.803 -0.024 0.000 0.925 416 Q CB 0.650 29.376 28.738 -0.021 0.000 1.198 416 Q HN 0.325 nan 8.270 nan 0.000 0.494 417 N N 1.083 119.757 118.700 -0.044 0.000 2.372 417 N HA 0.415 5.155 4.740 0.000 0.000 0.285 417 N C -1.162 174.294 175.510 -0.090 0.000 1.008 417 N CA -0.339 52.672 53.050 -0.064 0.000 0.880 417 N CB 1.605 40.061 38.487 -0.052 0.000 1.239 417 N HN 0.400 nan 8.380 nan 0.000 0.484 418 I N 1.699 122.183 120.570 -0.144 0.000 2.389 418 I HA 0.207 4.377 4.170 0.000 0.000 0.288 418 I C 0.634 176.568 176.117 -0.306 0.000 0.999 418 I CA -0.569 60.599 61.300 -0.220 0.000 1.129 418 I CB 1.355 39.193 38.000 -0.270 0.000 1.288 418 I HN 0.387 nan 8.210 nan 0.000 0.444 419 T N 5.061 119.443 114.554 -0.285 0.000 2.758 419 T HA 0.567 4.917 4.350 0.000 0.000 0.285 419 T C -0.247 174.216 174.700 -0.396 0.000 0.981 419 T CA -0.656 61.275 62.100 -0.281 0.000 0.965 419 T CB 1.007 69.794 68.868 -0.134 0.000 0.927 419 T HN 0.225 nan 8.240 nan 0.000 0.448 420 I N 6.088 126.361 120.570 -0.495 0.000 2.281 420 I HA 0.319 4.489 4.170 0.000 0.000 0.293 420 I C 0.429 176.505 176.117 -0.068 0.000 1.085 420 I CA -0.465 60.585 61.300 -0.417 0.000 1.257 420 I CB -0.117 37.538 38.000 -0.575 0.000 1.430 420 I HN 0.854 nan 8.210 nan 0.000 0.489 421 D N 4.854 125.295 120.400 0.068 0.000 2.497 421 D HA 0.401 5.041 4.640 0.000 0.000 0.243 421 D C 0.753 177.145 176.300 0.153 0.000 1.039 421 D CA -0.602 53.459 54.000 0.102 0.000 1.052 421 D CB 2.010 42.853 40.800 0.073 0.000 1.344 421 D HN 0.282 nan 8.370 nan 0.000 0.553 422 A N 0.863 123.753 122.820 0.116 0.000 1.940 422 A HA -0.297 4.023 4.320 0.000 0.000 0.221 422 A C 1.632 179.277 177.584 0.102 0.000 1.190 422 A CA 2.403 54.502 52.037 0.103 0.000 0.647 422 A CB -0.813 18.230 19.000 0.072 0.000 0.821 422 A HN 0.657 nan 8.150 nan 0.000 0.457 423 D N -2.329 118.131 120.400 0.100 0.000 2.097 423 D HA -0.118 4.522 4.640 0.000 0.000 0.197 423 D C 1.732 178.095 176.300 0.106 0.000 0.984 423 D CA 1.453 55.502 54.000 0.082 0.000 0.826 423 D CB -0.412 40.431 40.800 0.072 0.000 0.973 423 D HN 0.586 nan 8.370 nan 0.000 0.460 424 Y N 0.978 121.312 120.300 0.057 0.000 2.165 424 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 424 Y C 2.164 178.172 175.900 0.179 0.000 1.155 424 Y CA 1.188 59.355 58.100 0.111 0.000 1.164 424 Y CB -0.254 38.250 38.460 0.074 0.000 0.978 424 Y HN -0.177 nan 8.280 nan 0.000 0.513 425 V N -0.791 119.280 119.914 0.261 0.000 2.343 425 V HA -0.326 3.794 4.120 0.000 0.000 0.247 425 V C 2.369 178.518 176.094 0.092 0.000 1.051 425 V CA 2.082 64.498 62.300 0.193 0.000 1.036 425 V CB -0.916 31.014 31.823 0.177 0.000 0.654 425 V HN 0.397 nan 8.190 nan 0.000 0.451 426 S N 0.249 115.979 115.700 0.049 0.000 2.348 426 S HA -0.249 4.221 4.470 0.000 0.000 0.221 426 S C 2.025 176.589 174.600 -0.059 0.000 1.033 426 S CA 1.936 60.139 58.200 0.006 0.000 1.010 426 S CB -0.398 62.805 63.200 0.004 0.000 0.891 426 S HN 0.663 nan 8.310 nan 0.000 0.442 427 K N 1.983 122.294 120.400 -0.148 0.000 2.044 427 K HA -0.187 4.134 4.320 0.000 0.000 0.210 427 K C 1.689 178.084 176.600 -0.342 0.000 1.049 427 K CA 1.937 58.050 56.287 -0.290 0.000 0.927 427 K CB -0.862 31.363 32.500 -0.458 0.000 0.713 427 K HN 0.494 nan 8.250 nan 0.000 0.443 428 H N -0.508 118.448 119.070 -0.191 0.000 2.502 428 H HA 0.122 4.678 4.556 0.000 0.000 0.283 428 H C 1.771 177.061 175.328 -0.064 0.000 1.015 428 H CA 1.489 57.449 56.048 -0.146 0.000 1.298 428 H CB 0.370 30.014 29.762 -0.197 0.000 1.411 428 H HN 0.207 nan 8.280 nan 0.000 0.556 429 L N -0.477 120.784 121.223 0.063 0.000 2.586 429 L HA 0.019 4.360 4.340 0.000 0.000 0.204 429 L C 1.843 178.733 176.870 0.033 0.000 1.053 429 L CA 0.085 54.959 54.840 0.057 0.000 0.856 429 L CB -0.039 42.066 42.059 0.076 0.000 1.192 429 L HN -0.078 nan 8.230 nan 0.000 0.484 430 D N 1.614 122.027 120.400 0.023 0.000 2.242 430 D HA -0.295 4.345 4.640 0.000 0.000 0.190 430 D C 2.065 178.371 176.300 0.011 0.000 1.012 430 D CA 2.045 56.055 54.000 0.017 0.000 0.875 430 D CB -0.154 40.648 40.800 0.003 0.000 0.922 430 D HN 0.364 nan 8.370 nan 0.000 0.448 431 A N -0.089 122.729 122.820 -0.004 0.000 1.902 431 A HA -0.151 4.169 4.320 0.000 0.000 0.217 431 A C 2.117 179.705 177.584 0.006 0.000 1.181 431 A CA 1.227 53.260 52.037 -0.006 0.000 0.623 431 A CB -0.525 18.462 19.000 -0.022 0.000 0.818 431 A HN 0.161 nan 8.150 nan 0.000 0.443 432 L N -0.513 120.719 121.223 0.015 0.000 2.072 432 L HA -0.077 4.264 4.340 0.000 0.000 0.205 432 L C 2.562 179.453 176.870 0.035 0.000 1.079 432 L CA 1.193 56.048 54.840 0.026 0.000 0.752 432 L CB -1.165 40.915 42.059 0.035 0.000 0.906 432 L HN 0.182 nan 8.230 nan 0.000 0.436 433 V N 0.088 120.026 119.914 0.040 0.000 2.332 433 V HA -0.319 3.801 4.120 0.000 0.000 0.248 433 V C 2.738 178.857 176.094 0.042 0.000 1.055 433 V CA 1.728 64.057 62.300 0.047 0.000 1.038 433 V CB -1.297 30.561 31.823 0.057 0.000 0.651 433 V HN 0.482 nan 8.190 nan 0.000 0.450 434 A N -0.453 122.387 122.820 0.034 0.000 1.845 434 A HA -0.213 4.107 4.320 0.000 0.000 0.215 434 A C 1.578 179.176 177.584 0.025 0.000 1.195 434 A CA 1.462 53.516 52.037 0.028 0.000 0.616 434 A CB -0.599 18.413 19.000 0.020 0.000 0.832 434 A HN 0.501 nan 8.150 nan 0.000 0.443 435 D N 0.626 121.037 120.400 0.020 0.000 2.422 435 D HA 0.034 4.674 4.640 0.000 0.000 0.263 435 D C 0.746 177.064 176.300 0.030 0.000 1.334 435 D CA 0.188 54.198 54.000 0.017 0.000 1.105 435 D CB -0.019 40.785 40.800 0.006 0.000 1.107 435 D HN 0.507 nan 8.370 nan 0.000 0.522 436 E N 1.584 121.804 120.200 0.033 0.000 2.273 436 E HA -0.229 4.121 4.350 0.000 0.000 0.198 436 E C 1.051 177.690 176.600 0.065 0.000 1.002 436 E CA 0.804 57.230 56.400 0.044 0.000 0.828 436 E CB 0.242 29.964 29.700 0.036 0.000 0.747 436 E HN 0.493 nan 8.360 nan 0.000 0.491 437 D N -0.225 120.210 120.400 0.058 0.000 2.194 437 D HA -0.094 4.546 4.640 0.000 0.000 0.204 437 D C 1.730 178.106 176.300 0.127 0.000 0.964 437 D CA 0.467 54.520 54.000 0.088 0.000 0.846 437 D CB 0.214 41.029 40.800 0.025 0.000 0.962 437 D HN 0.019 nan 8.370 nan 0.000 0.490 438 L N 0.538 121.801 121.223 0.067 0.000 2.131 438 L HA -0.047 4.293 4.340 0.000 0.000 0.206 438 L C 2.457 179.412 176.870 0.143 0.000 1.087 438 L CA 1.467 56.353 54.840 0.076 0.000 0.767 438 L CB -1.319 40.754 42.059 0.023 0.000 0.917 438 L HN 0.221 nan 8.230 nan 0.000 0.441 439 S N -0.484 115.279 115.700 0.105 0.000 2.419 439 S HA -0.190 4.280 4.470 0.000 0.000 0.233 439 S C 1.879 176.540 174.600 0.101 0.000 1.016 439 S CA 0.687 58.940 58.200 0.089 0.000 0.974 439 S CB -0.392 62.844 63.200 0.061 0.000 0.786 439 S HN 0.408 nan 8.310 nan 0.000 0.492 440 R N -0.749 119.839 120.500 0.147 0.000 2.307 440 R HA 0.229 4.569 4.340 0.000 0.000 0.199 440 R C 0.866 177.191 176.300 0.041 0.000 1.000 440 R CA 0.765 56.923 56.100 0.097 0.000 1.023 440 R CB -0.180 30.192 30.300 0.119 0.000 0.908 440 R HN 0.536 nan 8.270 nan 0.000 0.473 441 F N -1.457 118.495 119.950 0.003 0.000 2.549 441 F HA 0.120 4.648 4.527 0.000 0.000 0.275 441 F C 1.827 177.631 175.800 0.006 0.000 0.990 441 F CA -0.104 57.898 58.000 0.003 0.000 1.274 441 F CB 0.325 39.326 39.000 0.002 0.000 1.064 441 F HN -0.176 nan 8.300 nan 0.000 0.715 442 I N 0.045 120.739 120.570 0.207 0.000 2.927 442 I HA 0.090 4.260 4.170 0.000 0.000 0.268 442 I C 0.938 177.102 176.117 0.078 0.000 1.153 442 I CA 0.769 62.141 61.300 0.120 0.000 1.459 442 I CB -0.869 37.188 38.000 0.096 0.000 1.149 442 I HN -0.081 nan 8.210 nan 0.000 0.443 443 L N 0.000 121.265 121.223 0.070 0.000 2.949 443 L HA 0.000 4.340 4.340 0.000 0.000 0.249 443 L CA 0.000 54.870 54.840 0.050 0.000 0.813 443 L CB 0.000 42.088 42.059 0.048 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502