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 2zcy_1_C DATA FIRST_RESID 7 DATA SEQUENCE GYDRALSDFS PEGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTITPSK VSKIDSHVVL SFSGLNADSR ILIEKARVEA QSHRLTLEDP DATA SEQUENCE VTVEYLTRYV AGVQQRYTQS GGVRPFGVST LIAGFDPDEP KLYQTEPSGI DATA SEQUENCE YSSWSAQTIG RNSKTVREFL EKNYXPPATV EECVKLTVRS LLEVVQTXXG DATA SEQUENCE AKNIEITVVK PDSDIVALSS EEINQYVTQI EQEKQEQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.938 174.900 0.064 0.000 0.946 7 G CA 0.000 45.128 45.100 0.047 0.000 0.502 8 Y N 3.898 124.185 120.300 -0.023 0.000 2.569 8 Y HA 0.405 4.955 4.550 0.000 0.000 0.332 8 Y C 0.503 176.382 175.900 -0.035 0.000 1.120 8 Y CA 0.452 58.537 58.100 -0.026 0.000 1.416 8 Y CB 0.881 39.326 38.460 -0.026 0.000 1.210 8 Y HN 0.403 nan 8.280 nan 0.000 0.528 9 D N 4.405 124.502 120.400 -0.506 0.000 2.651 9 D HA 0.040 4.680 4.640 0.000 0.000 0.280 9 D C -0.036 176.001 176.300 -0.437 0.000 1.496 9 D CA -0.362 53.422 54.000 -0.360 0.000 0.792 9 D CB -0.097 40.588 40.800 -0.192 0.000 1.144 9 D HN 0.356 nan 8.370 nan 0.000 0.470 10 R N 1.086 121.123 120.500 -0.773 0.000 2.538 10 R HA 0.270 4.611 4.340 0.000 0.000 0.282 10 R C -0.062 176.089 176.300 -0.248 0.000 1.009 10 R CA 0.183 56.002 56.100 -0.467 0.000 1.063 10 R CB 0.711 30.723 30.300 -0.480 0.000 0.945 10 R HN 0.231 nan 8.270 nan 0.000 0.414 11 A N 6.430 129.160 122.820 -0.151 0.000 2.545 11 A HA 0.103 4.423 4.320 0.000 0.000 0.297 11 A C 1.402 178.946 177.584 -0.066 0.000 1.340 11 A CA -0.128 51.848 52.037 -0.101 0.000 1.016 11 A CB -0.110 18.843 19.000 -0.079 0.000 1.122 11 A HN 0.831 nan 8.150 nan 0.000 0.537 12 L N 1.533 122.726 121.223 -0.051 0.000 2.270 12 L HA -0.010 4.330 4.340 0.000 0.000 0.210 12 L C 1.678 178.529 176.870 -0.031 0.000 1.104 12 L CA 0.586 55.420 54.840 -0.010 0.000 0.804 12 L CB -0.184 41.891 42.059 0.028 0.000 0.937 12 L HN 0.663 nan 8.230 nan 0.000 0.450 13 S N -0.646 115.010 115.700 -0.073 0.000 3.884 13 S HA 0.042 4.512 4.470 0.000 0.000 0.212 13 S C -0.086 174.398 174.600 -0.192 0.000 1.037 13 S CA -0.367 57.759 58.200 -0.124 0.000 1.611 13 S CB 0.096 63.220 63.200 -0.126 0.000 0.898 13 S HN 0.371 nan 8.310 nan 0.000 0.672 14 D N 1.487 121.960 120.400 0.121 0.000 2.864 14 D HA 0.040 4.680 4.640 0.000 0.000 0.220 14 D C -0.772 175.743 176.300 0.357 0.000 1.053 14 D CA 0.657 54.693 54.000 0.060 0.000 1.360 14 D CB -1.342 39.425 40.800 -0.055 0.000 1.162 14 D HN 0.104 nan 8.370 nan 0.000 0.454 15 F N -0.241 119.659 119.950 -0.083 0.000 2.619 15 F HA 0.374 4.901 4.527 0.000 0.000 0.308 15 F C 0.148 175.874 175.800 -0.123 0.000 1.097 15 F CA -1.176 56.753 58.000 -0.119 0.000 0.953 15 F CB 1.798 40.747 39.000 -0.085 0.000 1.287 15 F HN -0.006 nan 8.300 nan 0.000 0.446 16 S N 0.572 116.282 115.700 0.016 0.000 2.664 16 S HA 0.577 5.047 4.470 0.000 0.000 0.304 16 S C -2.457 172.136 174.600 -0.012 0.000 1.099 16 S CA -1.739 56.451 58.200 -0.017 0.000 1.003 16 S CB 1.986 65.114 63.200 -0.119 0.000 1.092 16 S HN 0.353 nan 8.310 nan 0.000 0.525 17 P HA -0.190 nan 4.420 nan 0.000 0.225 17 P C 0.684 177.941 177.300 -0.071 0.000 1.138 17 P CA 1.136 64.226 63.100 -0.017 0.000 0.784 17 P CB -0.327 31.380 31.700 0.012 0.000 0.753 18 E N 0.248 120.396 120.200 -0.086 0.000 2.431 18 E HA -0.263 4.087 4.350 0.000 0.000 0.223 18 E C 1.097 177.584 176.600 -0.188 0.000 1.242 18 E CA 0.486 56.827 56.400 -0.099 0.000 1.008 18 E CB -1.509 28.144 29.700 -0.079 0.000 0.986 18 E HN 0.348 nan 8.360 nan 0.000 0.691 19 G N 0.643 109.357 108.800 -0.143 0.000 2.361 19 G HA2 -0.322 3.639 3.960 0.000 0.000 0.294 19 G HA3 -0.322 3.639 3.960 0.000 0.000 0.294 19 G C -0.278 174.731 174.900 0.182 0.000 1.004 19 G CA 1.018 46.108 45.100 -0.016 0.000 0.870 19 G HN 0.675 nan 8.290 nan 0.000 0.510 20 H N -1.641 117.368 119.070 -0.103 0.000 2.616 20 H HA 0.606 5.162 4.556 0.000 0.000 0.353 20 H C 0.116 175.165 175.328 -0.466 0.000 1.170 20 H CA -1.176 54.692 56.048 -0.299 0.000 1.212 20 H CB 1.730 31.161 29.762 -0.552 0.000 1.653 20 H HN 0.105 nan 8.280 nan 0.000 0.537 21 I N 3.456 123.825 120.570 -0.334 0.000 2.555 21 I HA -0.007 4.163 4.170 0.000 0.000 0.275 21 I C 0.043 175.940 176.117 -0.367 0.000 1.082 21 I CA -0.271 60.788 61.300 -0.402 0.000 1.167 21 I CB 0.354 38.128 38.000 -0.376 0.000 1.312 21 I HN 0.569 nan 8.210 nan 0.000 0.493 22 F N 2.031 121.813 119.950 -0.280 0.000 2.115 22 F HA -0.267 4.261 4.527 0.000 0.000 0.300 22 F C 2.530 177.847 175.800 -0.804 0.000 1.092 22 F CA 1.419 59.029 58.000 -0.650 0.000 1.245 22 F CB -0.524 38.056 39.000 -0.701 0.000 0.995 22 F HN 0.477 nan 8.300 nan 0.000 0.481 23 Q N 0.121 119.777 119.800 -0.241 0.000 2.181 23 Q HA -0.136 4.205 4.340 0.000 0.000 0.205 23 Q C 2.594 178.563 176.000 -0.053 0.000 0.980 23 Q CA 1.336 57.083 55.803 -0.095 0.000 0.862 23 Q CB -0.828 27.897 28.738 -0.022 0.000 0.905 23 Q HN 0.346 nan 8.270 nan 0.000 0.429 24 V N 0.549 120.405 119.914 -0.096 0.000 2.379 24 V HA -0.205 3.916 4.120 0.000 0.000 0.245 24 V C 2.104 178.187 176.094 -0.019 0.000 1.044 24 V CA 1.664 63.936 62.300 -0.047 0.000 1.036 24 V CB -0.410 31.367 31.823 -0.077 0.000 0.664 24 V HN 0.323 nan 8.190 nan 0.000 0.453 25 E N -0.697 119.463 120.200 -0.066 0.000 2.077 25 E HA -0.200 4.150 4.350 0.000 0.000 0.193 25 E C 2.206 178.911 176.600 0.176 0.000 0.989 25 E CA 1.439 57.847 56.400 0.014 0.000 0.800 25 E CB -0.151 29.548 29.700 -0.002 0.000 0.746 25 E HN 0.640 nan 8.360 nan 0.000 0.452 26 Y N 0.018 120.367 120.300 0.082 0.000 2.333 26 Y HA -0.070 4.480 4.550 0.000 0.000 0.290 26 Y C 2.150 178.073 175.900 0.038 0.000 1.144 26 Y CA 0.604 58.737 58.100 0.054 0.000 1.228 26 Y CB -1.027 37.466 38.460 0.054 0.000 0.985 26 Y HN 0.066 nan 8.280 nan 0.000 0.542 27 A N -0.082 122.850 122.820 0.186 0.000 1.930 27 A HA -0.129 4.191 4.320 0.000 0.000 0.217 27 A C 2.405 180.048 177.584 0.099 0.000 1.175 27 A CA 1.162 53.270 52.037 0.118 0.000 0.627 27 A CB -1.017 18.035 19.000 0.086 0.000 0.815 27 A HN 0.444 nan 8.150 nan 0.000 0.443 28 L N -0.543 120.737 121.223 0.094 0.000 2.083 28 L HA -0.166 4.175 4.340 0.000 0.000 0.209 28 L C 2.550 179.463 176.870 0.072 0.000 1.083 28 L CA 1.169 56.052 54.840 0.072 0.000 0.752 28 L CB -0.340 41.754 42.059 0.059 0.000 0.899 28 L HN 0.355 nan 8.230 nan 0.000 0.433 29 E N -0.045 120.213 120.200 0.096 0.000 2.118 29 E HA -0.228 4.123 4.350 0.000 0.000 0.195 29 E C 2.188 178.816 176.600 0.048 0.000 0.992 29 E CA 1.317 57.758 56.400 0.069 0.000 0.804 29 E CB -0.268 29.474 29.700 0.070 0.000 0.741 29 E HN 0.513 nan 8.360 nan 0.000 0.458 30 A N 0.842 123.697 122.820 0.060 0.000 1.933 30 A HA -0.122 4.198 4.320 0.000 0.000 0.218 30 A C 2.609 180.223 177.584 0.051 0.000 1.175 30 A CA 1.311 53.378 52.037 0.049 0.000 0.628 30 A CB -0.524 18.511 19.000 0.059 0.000 0.814 30 A HN 0.143 nan 8.150 nan 0.000 0.444 31 V N 0.330 120.278 119.914 0.055 0.000 2.307 31 V HA -0.270 3.851 4.120 0.000 0.000 0.245 31 V C 2.378 178.488 176.094 0.027 0.000 1.045 31 V CA 2.275 64.606 62.300 0.051 0.000 1.024 31 V CB -0.691 31.160 31.823 0.046 0.000 0.651 31 V HN 0.555 nan 8.190 nan 0.000 0.449 32 K N -0.061 120.352 120.400 0.021 0.000 2.160 32 K HA -0.233 4.088 4.320 0.000 0.000 0.206 32 K C 2.287 178.889 176.600 0.002 0.000 1.047 32 K CA 1.530 57.822 56.287 0.007 0.000 0.930 32 K CB -0.253 32.254 32.500 0.012 0.000 0.720 32 K HN 0.314 nan 8.250 nan 0.000 0.450 33 R N 1.258 121.763 120.500 0.009 0.000 2.275 33 R HA -0.005 4.336 4.340 0.000 0.000 0.199 33 R C 0.641 176.943 176.300 0.003 0.000 0.989 33 R CA 0.156 56.258 56.100 0.003 0.000 1.016 33 R CB 0.084 30.387 30.300 0.005 0.000 0.918 33 R HN 0.108 nan 8.270 nan 0.000 0.473 34 G N 0.513 109.320 108.800 0.010 0.000 2.569 34 G HA2 0.076 4.036 3.960 0.000 0.000 0.249 34 G HA3 0.076 4.036 3.960 0.000 0.000 0.249 34 G C -0.187 174.694 174.900 -0.032 0.000 1.216 34 G CA -0.163 44.941 45.100 0.006 0.000 0.845 34 G HN 0.331 nan 8.290 nan 0.000 0.568 35 T N -2.030 112.490 114.554 -0.056 0.000 2.855 35 T HA 0.099 4.449 4.350 0.000 0.000 0.322 35 T C 0.764 175.402 174.700 -0.104 0.000 1.088 35 T CA -0.477 61.575 62.100 -0.081 0.000 1.104 35 T CB 0.545 69.352 68.868 -0.102 0.000 0.996 35 T HN 0.663 nan 8.240 nan 0.000 0.549 36 C N 2.611 121.853 119.300 -0.097 0.000 2.652 36 C HA 0.671 5.131 4.460 0.000 0.000 0.412 36 C C 0.588 175.500 174.990 -0.131 0.000 1.294 36 C CA 0.270 59.226 59.018 -0.103 0.000 2.127 36 C CB -1.473 26.214 27.740 -0.088 0.000 2.691 36 C HN 1.198 nan 8.230 nan 0.000 0.615 37 A N 4.572 127.313 122.820 -0.131 0.000 2.449 37 A HA 0.782 5.102 4.320 0.000 0.000 0.302 37 A C -0.983 176.527 177.584 -0.123 0.000 1.048 37 A CA -0.410 51.542 52.037 -0.142 0.000 0.708 37 A CB 1.592 20.491 19.000 -0.169 0.000 1.274 37 A HN 1.670 nan 8.150 nan 0.000 0.410 38 V N 0.699 120.547 119.914 -0.110 0.000 3.087 38 V HA 0.936 5.056 4.120 0.000 0.000 0.306 38 V C -0.293 175.751 176.094 -0.083 0.000 1.187 38 V CA 0.437 62.678 62.300 -0.098 0.000 0.999 38 V CB 2.361 34.142 31.823 -0.071 0.000 1.049 38 V HN 1.855 nan 8.190 nan 0.000 0.431 39 G N 3.529 112.279 108.800 -0.083 0.000 2.719 39 G HA2 0.672 4.632 3.960 0.000 0.000 0.298 39 G HA3 0.672 4.632 3.960 0.000 0.000 0.298 39 G C -1.313 173.558 174.900 -0.048 0.000 1.433 39 G CA 0.004 45.068 45.100 -0.061 0.000 1.034 39 G HN 1.602 nan 8.290 nan 0.000 0.517 40 V N -0.314 119.596 119.914 -0.006 0.000 2.709 40 V HA 0.829 4.949 4.120 0.000 0.000 0.308 40 V C -0.492 175.648 176.094 0.076 0.000 1.062 40 V CA -1.382 60.938 62.300 0.033 0.000 0.901 40 V CB 1.734 33.636 31.823 0.131 0.000 1.003 40 V HN 0.896 nan 8.190 nan 0.000 0.425 41 K N 3.498 123.958 120.400 0.100 0.000 2.213 41 K HA 0.789 5.109 4.320 0.000 0.000 0.270 41 K C 0.325 177.051 176.600 0.211 0.000 1.002 41 K CA -0.188 56.165 56.287 0.111 0.000 0.868 41 K CB 1.911 34.431 32.500 0.034 0.000 1.093 41 K HN 0.954 nan 8.250 nan 0.000 0.454 42 G N 1.591 110.488 108.800 0.162 0.000 2.531 42 G HA2 0.022 3.982 3.960 0.000 0.000 0.253 42 G HA3 0.022 3.982 3.960 0.000 0.000 0.253 42 G C 0.157 175.136 174.900 0.133 0.000 1.439 42 G CA -0.602 44.581 45.100 0.139 0.000 1.056 42 G HN 0.728 nan 8.290 nan 0.000 0.555 43 K N -0.004 120.458 120.400 0.103 0.000 2.400 43 K HA 0.020 4.340 4.320 0.000 0.000 0.194 43 K C 0.438 177.119 176.600 0.136 0.000 1.033 43 K CA 0.805 57.152 56.287 0.100 0.000 1.021 43 K CB -0.005 32.530 32.500 0.058 0.000 0.808 43 K HN 0.600 nan 8.250 nan 0.000 0.505 44 N N -0.053 118.746 118.700 0.165 0.000 2.453 44 N HA 0.043 4.783 4.740 0.000 0.000 0.267 44 N C -0.655 175.025 175.510 0.285 0.000 1.482 44 N CA -0.252 52.906 53.050 0.181 0.000 0.841 44 N CB -0.637 37.891 38.487 0.067 0.000 1.408 44 N HN 0.202 nan 8.380 nan 0.000 0.490 45 C N -1.953 117.588 119.300 0.401 0.000 3.197 45 C HA 0.765 5.225 4.460 0.000 0.000 0.343 45 C C -1.558 173.562 174.990 0.218 0.000 1.291 45 C CA -0.671 58.598 59.018 0.419 0.000 1.191 45 C CB 1.157 29.035 27.740 0.231 0.000 1.444 45 C HN -0.033 nan 8.230 nan 0.000 0.468 46 V N 1.085 121.077 119.914 0.130 0.000 2.789 46 V HA 0.865 4.985 4.120 0.000 0.000 0.311 46 V C -0.404 175.713 176.094 0.038 0.000 1.073 46 V CA -0.484 61.830 62.300 0.024 0.000 0.921 46 V CB 1.637 33.403 31.823 -0.096 0.000 1.009 46 V HN 0.991 nan 8.190 nan 0.000 0.426 47 V N 4.468 124.395 119.914 0.022 0.000 2.735 47 V HA 0.585 4.705 4.120 0.000 0.000 0.310 47 V C -0.617 175.466 176.094 -0.019 0.000 1.061 47 V CA -0.586 61.717 62.300 0.004 0.000 0.913 47 V CB 2.046 33.869 31.823 -0.000 0.000 1.005 47 V HN 0.661 nan 8.190 nan 0.000 0.428 48 L N 3.237 124.441 121.223 -0.032 0.000 2.362 48 L HA 0.878 5.218 4.340 0.000 0.000 0.275 48 L C 0.347 177.179 176.870 -0.063 0.000 0.998 48 L CA -0.356 54.456 54.840 -0.048 0.000 0.820 48 L CB 2.095 44.127 42.059 -0.045 0.000 1.270 48 L HN 0.823 nan 8.230 nan 0.000 0.415 49 G N 1.644 110.399 108.800 -0.075 0.000 2.542 49 G HA2 0.664 4.624 3.960 0.000 0.000 0.311 49 G HA3 0.664 4.624 3.960 0.000 0.000 0.311 49 G C -1.380 173.459 174.900 -0.102 0.000 1.298 49 G CA -0.284 44.765 45.100 -0.086 0.000 0.973 49 G HN 0.623 nan 8.290 nan 0.000 0.487 50 C N 0.709 119.944 119.300 -0.108 0.000 2.888 50 C HA 0.667 5.128 4.460 0.000 0.000 0.308 50 C C 0.018 174.941 174.990 -0.111 0.000 1.213 50 C CA -0.993 57.947 59.018 -0.130 0.000 1.461 50 C CB 1.550 29.191 27.740 -0.165 0.000 1.934 50 C HN 0.977 nan 8.230 nan 0.000 0.474 51 E N 1.314 121.447 120.200 -0.111 0.000 2.250 51 E HA 0.673 5.023 4.350 0.000 0.000 0.269 51 E C -0.936 175.611 176.600 -0.087 0.000 1.018 51 E CA -0.668 55.678 56.400 -0.090 0.000 0.873 51 E CB 0.988 30.639 29.700 -0.082 0.000 1.134 51 E HN 0.577 nan 8.360 nan 0.000 0.403 52 R N 1.930 122.389 120.500 -0.067 0.000 2.360 52 R HA 0.324 4.664 4.340 0.000 0.000 0.318 52 R C 0.020 176.293 176.300 -0.045 0.000 0.950 52 R CA -0.827 55.239 56.100 -0.056 0.000 0.837 52 R CB 1.568 31.841 30.300 -0.045 0.000 1.165 52 R HN 0.452 nan 8.270 nan 0.000 0.458 53 R N 0.647 121.122 120.500 -0.041 0.000 2.924 53 R HA -0.036 4.304 4.340 0.000 0.000 0.272 53 R C 0.074 176.359 176.300 -0.025 0.000 1.012 53 R CA 0.716 56.797 56.100 -0.031 0.000 1.171 53 R CB 0.465 30.750 30.300 -0.024 0.000 1.086 53 R HN 0.558 nan 8.270 nan 0.000 0.489 54 S N -0.694 114.994 115.700 -0.021 0.000 2.900 54 S HA 0.033 4.503 4.470 0.000 0.000 0.253 54 S C 0.931 175.523 174.600 -0.013 0.000 1.029 54 S CA -0.287 57.903 58.200 -0.017 0.000 1.096 54 S CB 0.868 64.057 63.200 -0.018 0.000 1.067 54 S HN 0.672 nan 8.310 nan 0.000 0.610 55 T N 2.417 116.963 114.554 -0.013 0.000 2.802 55 T HA -0.028 4.322 4.350 0.000 0.000 0.269 55 T C 0.245 174.940 174.700 -0.008 0.000 1.062 55 T CA 1.202 63.296 62.100 -0.010 0.000 1.133 55 T CB -0.046 68.816 68.868 -0.009 0.000 0.852 55 T HN 0.152 nan 8.240 nan 0.000 0.485 56 L N 0.563 121.782 121.223 -0.008 0.000 2.482 56 L HA 0.538 4.879 4.340 0.000 0.000 0.263 56 L C -0.713 176.153 176.870 -0.007 0.000 0.957 56 L CA -0.772 54.064 54.840 -0.006 0.000 0.836 56 L CB 2.261 44.317 42.059 -0.004 0.000 1.324 56 L HN -0.157 nan 8.230 nan 0.000 0.406 57 K N 4.209 124.606 120.400 -0.006 0.000 2.668 57 K HA 0.526 4.847 4.320 0.000 0.000 0.246 57 K C -1.027 175.570 176.600 -0.005 0.000 0.976 57 K CA -0.299 55.984 56.287 -0.006 0.000 0.902 57 K CB 1.404 33.899 32.500 -0.008 0.000 1.172 57 K HN 0.492 nan 8.250 nan 0.000 0.452 58 L N 3.175 124.396 121.223 -0.004 0.000 4.778 58 L HA 0.042 4.383 4.340 0.000 0.000 0.495 58 L C -0.746 176.123 176.870 -0.001 0.000 0.940 58 L CA 0.338 55.176 54.840 -0.002 0.000 1.887 58 L CB -0.339 41.718 42.059 -0.002 0.000 1.554 58 L HN 0.601 nan 8.230 nan 0.000 0.553 59 Q N -0.714 119.085 119.800 -0.002 0.000 2.414 59 Q HA 0.417 4.757 4.340 0.000 0.000 0.206 59 Q C -0.380 175.620 176.000 0.000 0.000 1.058 59 Q CA -0.344 55.459 55.803 -0.000 0.000 1.025 59 Q CB 0.754 29.492 28.738 -0.001 0.000 1.196 59 Q HN 0.148 nan 8.270 nan 0.000 0.586 60 D N 0.705 121.106 120.400 0.002 0.000 2.462 60 D HA 0.073 4.714 4.640 0.000 0.000 0.249 60 D C -0.454 175.848 176.300 0.003 0.000 1.117 60 D CA -0.511 53.490 54.000 0.002 0.000 0.900 60 D CB 0.618 41.420 40.800 0.003 0.000 1.039 60 D HN 0.577 nan 8.370 nan 0.000 0.516 61 T N 2.201 116.755 114.554 0.001 0.000 4.287 61 T HA -0.046 4.304 4.350 0.000 0.000 0.253 61 T C 2.187 176.888 174.700 0.003 0.000 0.904 61 T CA -0.056 62.045 62.100 0.001 0.000 1.004 61 T CB -1.434 67.433 68.868 -0.002 0.000 1.271 61 T HN 0.628 nan 8.240 nan 0.000 0.681 62 I N -1.546 119.029 120.570 0.008 0.000 2.482 62 I HA -0.287 3.883 4.170 0.000 0.000 0.253 62 I C 0.734 176.858 176.117 0.012 0.000 0.964 62 I CA 1.249 62.555 61.300 0.010 0.000 1.343 62 I CB -2.331 35.675 38.000 0.009 0.000 1.017 62 I HN 0.222 nan 8.210 nan 0.000 0.446 63 T N 5.473 120.034 114.554 0.011 0.000 2.831 63 T HA 0.136 4.486 4.350 0.000 0.000 0.291 63 T C -1.806 172.904 174.700 0.018 0.000 0.981 63 T CA -0.494 61.614 62.100 0.014 0.000 1.174 63 T CB -0.037 68.837 68.868 0.010 0.000 0.929 63 T HN 0.416 nan 8.240 nan 0.000 0.532 64 P HA 0.042 nan 4.420 nan 0.000 0.261 64 P C 0.266 177.589 177.300 0.038 0.000 1.183 64 P CA -0.168 62.954 63.100 0.037 0.000 0.761 64 P CB 0.449 32.180 31.700 0.051 0.000 0.785 65 S N 2.792 118.509 115.700 0.029 0.000 2.633 65 S HA 0.168 4.638 4.470 0.000 0.000 0.257 65 S C 1.136 175.748 174.600 0.019 0.000 1.265 65 S CA -0.117 58.090 58.200 0.011 0.000 0.980 65 S CB 0.859 64.060 63.200 0.002 0.000 1.017 65 S HN 0.311 nan 8.310 nan 0.000 0.577 66 K N -0.723 119.654 120.400 -0.037 0.000 2.334 66 K HA 0.367 4.687 4.320 0.000 0.000 0.195 66 K C -0.390 176.179 176.600 -0.052 0.000 1.045 66 K CA 0.172 56.396 56.287 -0.105 0.000 1.004 66 K CB 0.112 32.459 32.500 -0.255 0.000 0.837 66 K HN 0.484 nan 8.250 nan 0.000 0.510 67 V N 1.754 121.653 119.914 -0.025 0.000 2.364 67 V HA 0.290 4.410 4.120 0.000 0.000 0.272 67 V C -0.499 175.612 176.094 0.030 0.000 1.036 67 V CA -0.579 61.719 62.300 -0.002 0.000 0.880 67 V CB 1.271 33.082 31.823 -0.020 0.000 0.991 67 V HN 0.056 nan 8.190 nan 0.000 0.460 68 S N 4.691 120.422 115.700 0.052 0.000 2.509 68 S HA 0.520 4.990 4.470 0.000 0.000 0.297 68 S C -0.323 174.291 174.600 0.024 0.000 1.118 68 S CA -0.948 57.280 58.200 0.046 0.000 1.074 68 S CB 1.443 64.682 63.200 0.064 0.000 1.038 68 S HN 0.640 nan 8.310 nan 0.000 0.498 69 K N 2.284 122.695 120.400 0.018 0.000 2.227 69 K HA 0.332 4.652 4.320 0.000 0.000 0.280 69 K C 0.302 176.903 176.600 0.001 0.000 1.041 69 K CA -0.547 55.745 56.287 0.008 0.000 0.905 69 K CB 0.658 33.169 32.500 0.018 0.000 1.068 69 K HN 0.404 nan 8.250 nan 0.000 0.470 70 I N 0.783 121.342 120.570 -0.019 0.000 2.628 70 I HA 0.013 4.183 4.170 0.000 0.000 0.255 70 I C 0.785 176.896 176.117 -0.010 0.000 1.119 70 I CA 1.126 62.413 61.300 -0.022 0.000 1.448 70 I CB -0.447 37.526 38.000 -0.045 0.000 1.133 70 I HN 0.673 nan 8.210 nan 0.000 0.438 71 D N -1.019 119.369 120.400 -0.020 0.000 2.798 71 D HA 0.189 4.829 4.640 0.000 0.000 0.308 71 D C 0.900 177.250 176.300 0.083 0.000 1.187 71 D CA 0.310 54.342 54.000 0.054 0.000 1.033 71 D CB 1.482 42.361 40.800 0.132 0.000 1.445 71 D HN -0.075 nan 8.370 nan 0.000 0.550 72 S N -0.684 115.129 115.700 0.189 0.000 2.481 72 S HA -0.138 4.332 4.470 0.000 0.000 0.231 72 S C 1.272 176.002 174.600 0.216 0.000 0.996 72 S CA 1.060 59.360 58.200 0.167 0.000 0.942 72 S CB -0.482 62.800 63.200 0.137 0.000 0.768 72 S HN 0.606 nan 8.310 nan 0.000 0.520 73 H N -0.243 118.863 119.070 0.061 0.000 2.784 73 H HA 0.582 5.138 4.556 0.000 0.000 0.273 73 H C -0.354 175.030 175.328 0.092 0.000 1.112 73 H CA -0.457 55.649 56.048 0.097 0.000 1.162 73 H CB -0.397 29.429 29.762 0.106 0.000 1.586 73 H HN 0.290 nan 8.280 nan 0.000 0.548 74 V N 1.459 121.183 119.914 -0.317 0.000 2.808 74 V HA 0.497 4.617 4.120 0.000 0.000 0.308 74 V C -0.066 175.956 176.094 -0.120 0.000 1.099 74 V CA -0.899 61.239 62.300 -0.270 0.000 0.920 74 V CB 2.041 33.610 31.823 -0.424 0.000 1.014 74 V HN 0.242 nan 8.190 nan 0.000 0.425 75 V N 1.959 121.833 119.914 -0.067 0.000 3.074 75 V HA 0.886 5.007 4.120 0.000 0.000 0.314 75 V C -1.011 175.072 176.094 -0.019 0.000 1.117 75 V CA -1.005 61.278 62.300 -0.029 0.000 1.014 75 V CB 2.221 34.039 31.823 -0.009 0.000 1.057 75 V HN 0.923 nan 8.190 nan 0.000 0.438 76 L N 2.343 123.568 121.223 0.004 0.000 2.464 76 L HA 0.879 5.219 4.340 0.000 0.000 0.266 76 L C -0.260 176.649 176.870 0.064 0.000 0.965 76 L CA -0.002 54.853 54.840 0.024 0.000 0.833 76 L CB 2.157 44.225 42.059 0.016 0.000 1.296 76 L HN 1.155 nan 8.230 nan 0.000 0.405 77 S N 2.854 118.589 115.700 0.057 0.000 2.677 77 S HA 0.898 5.369 4.470 0.000 0.000 0.304 77 S C -0.713 173.954 174.600 0.111 0.000 1.108 77 S CA -0.601 57.622 58.200 0.038 0.000 0.944 77 S CB 2.021 65.181 63.200 -0.067 0.000 1.127 77 S HN 0.743 nan 8.310 nan 0.000 0.511 78 F N -2.069 117.851 119.950 -0.050 0.000 2.741 78 F HA 0.857 5.384 4.527 0.000 0.000 0.313 78 F C -1.257 174.515 175.800 -0.046 0.000 1.153 78 F CA -0.865 57.104 58.000 -0.053 0.000 0.931 78 F CB 1.216 40.185 39.000 -0.051 0.000 1.335 78 F HN 0.559 nan 8.300 nan 0.000 0.460 79 S N 0.552 116.326 115.700 0.123 0.000 2.614 79 S HA 0.872 5.342 4.470 0.000 0.000 0.288 79 S C -0.175 174.565 174.600 0.233 0.000 1.137 79 S CA -0.075 58.151 58.200 0.044 0.000 0.992 79 S CB 1.166 64.349 63.200 -0.029 0.000 1.026 79 S HN 1.702 nan 8.310 nan 0.000 0.486 80 G N 1.880 110.824 108.800 0.241 0.000 2.260 80 G HA2 0.047 4.007 3.960 0.000 0.000 0.250 80 G HA3 0.047 4.007 3.960 0.000 0.000 0.250 80 G C -1.665 173.373 174.900 0.229 0.000 1.340 80 G CA -1.138 44.082 45.100 0.199 0.000 1.056 80 G HN 0.685 nan 8.290 nan 0.000 0.471 81 L N 1.606 122.909 121.223 0.133 0.000 2.462 81 L HA 0.182 4.522 4.340 0.000 0.000 0.272 81 L C 1.659 178.561 176.870 0.053 0.000 1.166 81 L CA -0.049 54.842 54.840 0.085 0.000 0.880 81 L CB 0.283 42.363 42.059 0.034 0.000 1.142 81 L HN 0.675 nan 8.230 nan 0.000 0.473 82 N N 2.460 121.221 118.700 0.103 0.000 2.106 82 N HA -0.153 4.588 4.740 0.000 0.000 0.188 82 N C 1.892 177.360 175.510 -0.071 0.000 1.029 82 N CA 1.072 54.162 53.050 0.068 0.000 0.848 82 N CB 0.029 38.609 38.487 0.155 0.000 1.007 82 N HN 0.838 nan 8.380 nan 0.000 0.423 83 A N 1.710 124.514 122.820 -0.026 0.000 1.892 83 A HA -0.230 4.090 4.320 0.000 0.000 0.218 83 A C 1.667 179.216 177.584 -0.059 0.000 1.188 83 A CA 1.905 53.922 52.037 -0.034 0.000 0.631 83 A CB -0.513 18.476 19.000 -0.017 0.000 0.822 83 A HN 0.168 nan 8.150 nan 0.000 0.447 84 D N -0.048 120.317 120.400 -0.058 0.000 2.097 84 D HA -0.136 4.504 4.640 0.000 0.000 0.195 84 D C 2.509 178.761 176.300 -0.080 0.000 0.989 84 D CA 1.938 55.939 54.000 0.001 0.000 0.827 84 D CB -0.483 40.354 40.800 0.063 0.000 0.966 84 D HN 0.590 nan 8.370 nan 0.000 0.456 85 S N 0.540 116.024 115.700 -0.360 0.000 2.387 85 S HA -0.213 4.257 4.470 0.000 0.000 0.230 85 S C 1.927 176.303 174.600 -0.373 0.000 1.035 85 S CA 0.790 58.606 58.200 -0.641 0.000 1.014 85 S CB -0.322 61.842 63.200 -1.727 0.000 0.836 85 S HN 0.182 nan 8.310 nan 0.000 0.466 86 R N 0.414 120.775 120.500 -0.233 0.000 2.083 86 R HA -0.028 4.312 4.340 0.000 0.000 0.237 86 R C 2.176 178.432 176.300 -0.074 0.000 1.137 86 R CA 1.694 57.725 56.100 -0.115 0.000 0.951 86 R CB -0.733 29.532 30.300 -0.058 0.000 0.851 86 R HN 0.417 nan 8.270 nan 0.000 0.434 87 I N 1.005 121.554 120.570 -0.034 0.000 2.208 87 I HA -0.257 3.913 4.170 0.000 0.000 0.245 87 I C 2.303 178.389 176.117 -0.051 0.000 1.097 87 I CA 1.335 62.647 61.300 0.021 0.000 1.363 87 I CB -0.458 37.627 38.000 0.141 0.000 1.051 87 I HN 0.133 nan 8.210 nan 0.000 0.413 88 L N -0.734 120.377 121.223 -0.188 0.000 2.027 88 L HA -0.191 4.149 4.340 0.000 0.000 0.206 88 L C 2.488 179.259 176.870 -0.166 0.000 1.074 88 L CA 1.281 55.926 54.840 -0.325 0.000 0.745 88 L CB -0.462 41.283 42.059 -0.522 0.000 0.898 88 L HN 0.154 nan 8.230 nan 0.000 0.433 89 I N -0.012 120.476 120.570 -0.137 0.000 2.264 89 I HA -0.290 3.880 4.170 0.000 0.000 0.248 89 I C 2.570 178.671 176.117 -0.026 0.000 1.111 89 I CA 1.196 62.454 61.300 -0.070 0.000 1.382 89 I CB -0.143 37.822 38.000 -0.057 0.000 1.060 89 I HN 0.252 nan 8.210 nan 0.000 0.418 90 E N 1.384 121.572 120.200 -0.020 0.000 2.017 90 E HA -0.226 4.125 4.350 0.000 0.000 0.193 90 E C 2.087 178.707 176.600 0.034 0.000 0.997 90 E CA 1.699 58.104 56.400 0.009 0.000 0.804 90 E CB -0.134 29.575 29.700 0.015 0.000 0.757 90 E HN 0.258 nan 8.360 nan 0.000 0.448 91 K N 0.077 120.510 120.400 0.055 0.000 2.089 91 K HA -0.202 4.118 4.320 0.000 0.000 0.210 91 K C 2.180 178.891 176.600 0.184 0.000 1.048 91 K CA 1.338 57.711 56.287 0.143 0.000 0.926 91 K CB -0.339 32.261 32.500 0.167 0.000 0.714 91 K HN 0.240 nan 8.250 nan 0.000 0.448 92 A N 1.679 124.585 122.820 0.143 0.000 1.877 92 A HA -0.173 4.147 4.320 0.000 0.000 0.216 92 A C 2.107 179.691 177.584 0.000 0.000 1.186 92 A CA 1.340 53.438 52.037 0.102 0.000 0.620 92 A CB -0.419 18.614 19.000 0.055 0.000 0.822 92 A HN 0.227 nan 8.150 nan 0.000 0.443 93 R N -0.689 119.814 120.500 0.006 0.000 2.105 93 R HA -0.088 4.252 4.340 0.000 0.000 0.239 93 R C 2.016 178.311 176.300 -0.009 0.000 1.135 93 R CA 1.419 57.518 56.100 -0.001 0.000 0.967 93 R CB -0.571 29.733 30.300 0.007 0.000 0.861 93 R HN 0.399 nan 8.270 nan 0.000 0.442 94 V N 1.019 120.929 119.914 -0.007 0.000 2.307 94 V HA -0.232 3.889 4.120 0.000 0.000 0.245 94 V C 2.270 178.329 176.094 -0.058 0.000 1.045 94 V CA 2.068 64.359 62.300 -0.014 0.000 1.024 94 V CB -0.438 31.391 31.823 0.010 0.000 0.651 94 V HN 0.283 nan 8.190 nan 0.000 0.449 95 E N 0.882 120.991 120.200 -0.151 0.000 2.160 95 E HA -0.195 4.156 4.350 0.000 0.000 0.195 95 E C 2.048 178.578 176.600 -0.117 0.000 0.991 95 E CA 1.682 57.915 56.400 -0.278 0.000 0.810 95 E CB -0.477 28.712 29.700 -0.852 0.000 0.742 95 E HN 0.515 nan 8.360 nan 0.000 0.466 96 A N 0.504 123.281 122.820 -0.073 0.000 1.865 96 A HA -0.235 4.085 4.320 0.000 0.000 0.217 96 A C 2.171 179.773 177.584 0.029 0.000 1.191 96 A CA 1.787 53.820 52.037 -0.006 0.000 0.623 96 A CB -0.626 18.378 19.000 0.006 0.000 0.826 96 A HN 0.274 nan 8.150 nan 0.000 0.444 97 Q N -0.390 119.417 119.800 0.013 0.000 2.119 97 Q HA -0.121 4.219 4.340 0.000 0.000 0.201 97 Q C 2.461 178.466 176.000 0.009 0.000 0.972 97 Q CA 1.596 57.409 55.803 0.016 0.000 0.847 97 Q CB -0.801 27.942 28.738 0.009 0.000 0.903 97 Q HN 0.660 nan 8.270 nan 0.000 0.433 98 S N 0.121 115.819 115.700 -0.002 0.000 2.356 98 S HA -0.203 4.267 4.470 0.000 0.000 0.223 98 S C 1.920 176.511 174.600 -0.014 0.000 1.032 98 S CA 1.203 59.395 58.200 -0.013 0.000 1.005 98 S CB -0.291 62.895 63.200 -0.023 0.000 0.867 98 S HN 0.489 nan 8.310 nan 0.000 0.449 99 H N 1.123 120.133 119.070 -0.100 0.000 2.387 99 H HA 0.010 4.567 4.556 0.000 0.000 0.299 99 H C 2.281 177.539 175.328 -0.117 0.000 1.090 99 H CA 1.730 57.690 56.048 -0.147 0.000 1.332 99 H CB -0.075 29.546 29.762 -0.235 0.000 1.386 99 H HN 0.411 nan 8.280 nan 0.000 0.516 100 R N -0.380 120.153 120.500 0.056 0.000 2.075 100 R HA -0.109 4.232 4.340 0.000 0.000 0.232 100 R C 2.528 178.797 176.300 -0.053 0.000 1.126 100 R CA 1.105 57.214 56.100 0.015 0.000 0.963 100 R CB -0.219 30.099 30.300 0.030 0.000 0.858 100 R HN 0.167 nan 8.270 nan 0.000 0.435 101 L N 0.610 121.803 121.223 -0.049 0.000 2.056 101 L HA -0.149 4.191 4.340 0.000 0.000 0.207 101 L C 2.304 179.124 176.870 -0.083 0.000 1.078 101 L CA 2.151 56.959 54.840 -0.054 0.000 0.749 101 L CB -0.542 41.495 42.059 -0.036 0.000 0.901 101 L HN 0.345 nan 8.230 nan 0.000 0.433 102 T N -4.624 109.853 114.554 -0.127 0.000 2.976 102 T HA 0.009 4.360 4.350 0.000 0.000 0.257 102 T C 1.566 176.150 174.700 -0.193 0.000 1.051 102 T CA 0.383 62.396 62.100 -0.144 0.000 1.141 102 T CB -0.206 68.576 68.868 -0.143 0.000 0.881 102 T HN 0.084 nan 8.240 nan 0.000 0.461 103 L N 0.885 121.918 121.223 -0.318 0.000 2.607 103 L HA 0.372 4.712 4.340 0.000 0.000 0.228 103 L C 0.697 177.457 176.870 -0.184 0.000 1.123 103 L CA 0.689 55.340 54.840 -0.315 0.000 0.890 103 L CB -1.457 40.244 42.059 -0.597 0.000 1.103 103 L HN 0.483 nan 8.230 nan 0.000 0.468 104 E N 1.358 121.474 120.200 -0.140 0.000 2.252 104 E HA -0.236 4.114 4.350 0.000 0.000 0.218 104 E C -0.474 176.092 176.600 -0.055 0.000 1.253 104 E CA 0.536 56.890 56.400 -0.077 0.000 0.705 104 E CB -0.743 28.921 29.700 -0.060 0.000 1.172 104 E HN 0.321 nan 8.360 nan 0.000 0.369 105 D N -0.871 119.508 120.400 -0.036 0.000 2.687 105 D HA 0.127 4.768 4.640 0.000 0.000 0.213 105 D C -2.768 173.599 176.300 0.112 0.000 1.218 105 D CA -1.133 52.875 54.000 0.014 0.000 0.768 105 D CB 1.396 42.208 40.800 0.020 0.000 1.855 105 D HN -0.203 nan 8.370 nan 0.000 0.508 106 P HA 0.129 nan 4.420 nan 0.000 0.272 106 P C 0.259 177.557 177.300 -0.005 0.000 1.230 106 P CA -0.530 62.592 63.100 0.036 0.000 0.788 106 P CB 0.521 32.127 31.700 -0.157 0.000 0.949 107 V N -0.524 119.322 119.914 -0.112 0.000 2.999 107 V HA 0.248 4.368 4.120 0.000 0.000 0.307 107 V C 0.716 176.823 176.094 0.021 0.000 1.084 107 V CA -0.115 61.966 62.300 -0.366 0.000 1.155 107 V CB -0.602 31.061 31.823 -0.266 0.000 0.975 107 V HN 0.764 nan 8.190 nan 0.000 0.490 108 T N 0.825 115.368 114.554 -0.018 0.000 2.899 108 T HA 0.418 4.768 4.350 0.000 0.000 0.284 108 T C 1.023 175.772 174.700 0.082 0.000 1.004 108 T CA -0.091 62.066 62.100 0.096 0.000 1.043 108 T CB 1.438 70.363 68.868 0.095 0.000 1.013 108 T HN 0.576 nan 8.240 nan 0.000 0.518 109 V N 1.043 121.007 119.914 0.084 0.000 2.407 109 V HA -0.118 4.002 4.120 0.000 0.000 0.248 109 V C 2.902 178.944 176.094 -0.087 0.000 1.055 109 V CA 1.989 64.308 62.300 0.032 0.000 1.049 109 V CB -0.947 30.943 31.823 0.112 0.000 0.662 109 V HN 0.990 nan 8.190 nan 0.000 0.455 110 E N -0.246 119.898 120.200 -0.093 0.000 2.072 110 E HA -0.248 4.103 4.350 0.000 0.000 0.191 110 E C 2.155 178.613 176.600 -0.237 0.000 0.985 110 E CA 1.636 57.821 56.400 -0.359 0.000 0.801 110 E CB -0.242 29.410 29.700 -0.081 0.000 0.750 110 E HN 0.710 nan 8.360 nan 0.000 0.452 111 Y N 1.217 121.417 120.300 -0.167 0.000 2.114 111 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 111 Y C 2.355 178.157 175.900 -0.164 0.000 1.143 111 Y CA 1.600 59.612 58.100 -0.147 0.000 1.135 111 Y CB -0.445 37.918 38.460 -0.162 0.000 0.980 111 Y HN 0.050 nan 8.280 nan 0.000 0.499 112 L N -0.134 121.086 121.223 -0.006 0.000 2.042 112 L HA -0.237 4.103 4.340 0.000 0.000 0.210 112 L C 1.976 178.737 176.870 -0.181 0.000 1.076 112 L CA 2.658 57.469 54.840 -0.048 0.000 0.749 112 L CB -1.314 40.728 42.059 -0.028 0.000 0.893 112 L HN 0.373 nan 8.230 nan 0.000 0.432 113 T N -0.476 113.903 114.554 -0.293 0.000 2.708 113 T HA -0.229 4.121 4.350 0.000 0.000 0.266 113 T C 1.914 176.219 174.700 -0.658 0.000 1.037 113 T CA 1.671 63.526 62.100 -0.409 0.000 1.146 113 T CB -0.189 68.378 68.868 -0.502 0.000 0.865 113 T HN 0.326 nan 8.240 nan 0.000 0.435 114 R N -0.361 119.676 120.500 -0.771 0.000 2.105 114 R HA -0.148 4.192 4.340 0.000 0.000 0.239 114 R C 2.249 178.210 176.300 -0.565 0.000 1.135 114 R CA 1.329 56.912 56.100 -0.862 0.000 0.967 114 R CB -0.479 29.494 30.300 -0.546 0.000 0.861 114 R HN 0.486 nan 8.270 nan 0.000 0.442 115 Y N 0.409 120.349 120.300 -0.599 0.000 2.089 115 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 115 Y C 1.982 177.688 175.900 -0.324 0.000 1.139 115 Y CA 1.873 59.712 58.100 -0.435 0.000 1.123 115 Y CB -0.610 37.621 38.460 -0.382 0.000 0.980 115 Y HN -0.130 nan 8.280 nan 0.000 0.493 116 V N 0.943 120.623 119.914 -0.390 0.000 2.282 116 V HA -0.385 3.736 4.120 0.000 0.000 0.249 116 V C 2.728 178.548 176.094 -0.457 0.000 1.057 116 V CA 2.036 64.068 62.300 -0.448 0.000 1.032 116 V CB -1.819 29.840 31.823 -0.274 0.000 0.645 116 V HN 0.601 nan 8.190 nan 0.000 0.447 117 A N 0.525 123.090 122.820 -0.424 0.000 1.908 117 A HA -0.136 4.185 4.320 0.000 0.000 0.218 117 A C 2.442 179.869 177.584 -0.262 0.000 1.181 117 A CA 2.109 53.952 52.037 -0.324 0.000 0.627 117 A CB -1.288 17.460 19.000 -0.419 0.000 0.818 117 A HN 0.550 nan 8.150 nan 0.000 0.445 118 G N -0.599 108.009 108.800 -0.320 0.000 2.418 118 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 118 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 118 G C 1.515 176.293 174.900 -0.202 0.000 1.158 118 G CA 1.239 46.203 45.100 -0.227 0.000 0.771 118 G HN 0.331 nan 8.290 nan 0.000 0.545 119 V N 0.525 120.223 119.914 -0.359 0.000 2.332 119 V HA -0.279 3.841 4.120 0.000 0.000 0.248 119 V C 2.910 178.974 176.094 -0.050 0.000 1.055 119 V CA 2.325 64.484 62.300 -0.236 0.000 1.038 119 V CB -0.635 30.902 31.823 -0.476 0.000 0.651 119 V HN 0.439 nan 8.190 nan 0.000 0.450 120 Q N -0.795 118.885 119.800 -0.200 0.000 2.050 120 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 120 Q C 2.480 178.546 176.000 0.110 0.000 0.980 120 Q CA 1.651 57.429 55.803 -0.042 0.000 0.840 120 Q CB -0.314 28.341 28.738 -0.138 0.000 0.898 120 Q HN 0.543 nan 8.270 nan 0.000 0.424 121 Q N 1.275 121.095 119.800 0.033 0.000 2.061 121 Q HA -0.214 4.127 4.340 0.000 0.000 0.204 121 Q C 1.988 178.038 176.000 0.084 0.000 0.984 121 Q CA 1.558 57.390 55.803 0.049 0.000 0.846 121 Q CB -0.164 28.584 28.738 0.017 0.000 0.902 121 Q HN 0.258 nan 8.270 nan 0.000 0.421 122 R N -0.856 119.706 120.500 0.104 0.000 2.117 122 R HA -0.177 4.164 4.340 0.000 0.000 0.243 122 R C 1.560 177.931 176.300 0.119 0.000 1.143 122 R CA 1.494 57.654 56.100 0.100 0.000 0.968 122 R CB -0.196 30.170 30.300 0.111 0.000 0.863 122 R HN 0.270 nan 8.270 nan 0.000 0.444 123 Y N -0.311 120.018 120.300 0.049 0.000 2.519 123 Y HA -0.043 4.507 4.550 0.000 0.000 0.311 123 Y C 1.785 177.676 175.900 -0.015 0.000 1.207 123 Y CA 1.113 59.227 58.100 0.024 0.000 1.289 123 Y CB 0.202 38.698 38.460 0.061 0.000 1.059 123 Y HN 0.189 nan 8.280 nan 0.000 0.507 124 T N -3.563 111.048 114.554 0.095 0.000 3.044 124 T HA 0.050 4.400 4.350 0.000 0.000 0.260 124 T C 0.758 175.424 174.700 -0.058 0.000 1.019 124 T CA 0.003 62.109 62.100 0.009 0.000 0.921 124 T CB 0.013 68.882 68.868 0.001 0.000 1.053 124 T HN 0.444 nan 8.240 nan 0.000 0.533 125 Q N 0.480 120.250 119.800 -0.049 0.000 2.248 125 Q HA 0.498 4.838 4.340 0.000 0.000 0.324 125 Q C -1.158 174.796 176.000 -0.077 0.000 0.867 125 Q CA -0.590 55.169 55.803 -0.072 0.000 1.101 125 Q CB 0.693 29.399 28.738 -0.054 0.000 1.328 125 Q HN 0.172 nan 8.270 nan 0.000 0.408 126 S N 0.026 115.663 115.700 -0.105 0.000 2.521 126 S HA 0.753 5.223 4.470 0.000 0.000 0.295 126 S C 0.005 174.523 174.600 -0.136 0.000 1.098 126 S CA -0.487 57.632 58.200 -0.134 0.000 0.999 126 S CB 1.734 64.808 63.200 -0.211 0.000 1.034 126 S HN 0.503 nan 8.310 nan 0.000 0.483 127 G N 0.161 108.884 108.800 -0.128 0.000 2.483 127 G HA2 0.455 4.415 3.960 0.000 0.000 0.248 127 G HA3 0.455 4.415 3.960 0.000 0.000 0.248 127 G C 1.067 175.885 174.900 -0.136 0.000 1.248 127 G CA 0.180 45.196 45.100 -0.140 0.000 0.838 127 G HN 1.550 nan 8.290 nan 0.000 0.566 128 G N -1.175 107.543 108.800 -0.137 0.000 2.162 128 G HA2 0.036 3.996 3.960 0.000 0.000 0.260 128 G HA3 0.036 3.996 3.960 0.000 0.000 0.260 128 G C 0.333 175.295 174.900 0.103 0.000 0.976 128 G CA 1.013 46.128 45.100 0.025 0.000 0.655 128 G HN 2.180 nan 8.290 nan 0.000 0.533 129 V N -2.757 117.153 119.914 -0.007 0.000 3.007 129 V HA 0.955 5.075 4.120 0.000 0.000 0.311 129 V C -0.130 175.962 176.094 -0.005 0.000 1.120 129 V CA -0.802 61.483 62.300 -0.026 0.000 0.980 129 V CB 1.779 33.501 31.823 -0.169 0.000 1.033 129 V HN 0.962 nan 8.190 nan 0.000 0.429 130 R N 2.028 122.533 120.500 0.008 0.000 2.668 130 R HA 0.805 5.145 4.340 0.000 0.000 0.279 130 R C -2.839 173.457 176.300 -0.006 0.000 0.976 130 R CA -1.805 54.298 56.100 0.005 0.000 0.978 130 R CB 1.184 31.485 30.300 0.001 0.000 1.133 130 R HN 0.508 nan 8.270 nan 0.000 0.484 131 P HA -0.009 nan 4.420 nan 0.000 0.270 131 P C -0.981 176.292 177.300 -0.045 0.000 1.223 131 P CA -0.047 63.079 63.100 0.043 0.000 0.785 131 P CB 0.275 32.013 31.700 0.064 0.000 0.923 132 F N 0.273 120.187 119.950 -0.060 0.000 2.504 132 F HA 0.257 4.784 4.527 0.000 0.000 0.369 132 F C 1.794 177.560 175.800 -0.058 0.000 1.082 132 F CA 0.419 58.351 58.000 -0.113 0.000 1.216 132 F CB -0.033 38.844 39.000 -0.205 0.000 1.108 132 F HN 0.277 nan 8.300 nan 0.000 0.554 133 G N 3.660 112.524 108.800 0.105 0.000 3.455 133 G HA2 0.412 4.372 3.960 0.000 0.000 0.250 133 G HA3 0.412 4.372 3.960 0.000 0.000 0.250 133 G C -0.618 174.336 174.900 0.090 0.000 1.071 133 G CA -0.027 45.123 45.100 0.084 0.000 1.812 133 G HN 0.418 nan 8.290 nan 0.000 0.643 134 V N -0.618 119.353 119.914 0.096 0.000 3.007 134 V HA 0.738 4.858 4.120 0.000 0.000 0.311 134 V C -0.406 175.716 176.094 0.047 0.000 1.120 134 V CA -0.824 61.515 62.300 0.065 0.000 0.980 134 V CB 2.340 34.140 31.823 -0.037 0.000 1.033 134 V HN 0.212 nan 8.190 nan 0.000 0.429 135 S N 1.192 116.934 115.700 0.071 0.000 2.547 135 S HA 0.833 5.303 4.470 0.000 0.000 0.281 135 S C -0.483 174.154 174.600 0.062 0.000 1.118 135 S CA -0.230 57.993 58.200 0.039 0.000 0.947 135 S CB 1.823 65.039 63.200 0.027 0.000 1.053 135 S HN 1.145 nan 8.310 nan 0.000 0.482 136 T N 1.493 116.062 114.554 0.026 0.000 2.916 136 T HA 0.786 5.136 4.350 0.000 0.000 0.292 136 T C -1.119 173.590 174.700 0.014 0.000 1.064 136 T CA -0.824 61.301 62.100 0.042 0.000 1.011 136 T CB 0.943 69.820 68.868 0.016 0.000 1.152 136 T HN 0.438 nan 8.240 nan 0.000 0.510 137 L N 1.693 122.925 121.223 0.014 0.000 2.376 137 L HA 0.603 4.943 4.340 0.000 0.000 0.275 137 L C -0.976 175.908 176.870 0.023 0.000 0.987 137 L CA -0.886 53.955 54.840 0.001 0.000 0.828 137 L CB 1.634 43.665 42.059 -0.046 0.000 1.249 137 L HN 0.624 nan 8.230 nan 0.000 0.409 138 I N 2.969 123.574 120.570 0.058 0.000 2.465 138 I HA 0.791 4.961 4.170 0.000 0.000 0.291 138 I C -0.187 175.969 176.117 0.065 0.000 1.014 138 I CA -0.312 61.015 61.300 0.046 0.000 1.093 138 I CB 2.065 40.087 38.000 0.036 0.000 1.267 138 I HN 0.656 nan 8.210 nan 0.000 0.431 139 A N 4.093 126.917 122.820 0.006 0.000 2.587 139 A HA 1.015 5.336 4.320 0.000 0.000 0.293 139 A C -0.437 177.097 177.584 -0.084 0.000 1.087 139 A CA -0.133 51.884 52.037 -0.032 0.000 0.692 139 A CB 1.952 20.918 19.000 -0.057 0.000 1.291 139 A HN 0.968 nan 8.150 nan 0.000 0.407 140 G N -0.853 107.844 108.800 -0.170 0.000 2.344 140 G HA2 0.516 4.476 3.960 0.000 0.000 0.282 140 G HA3 0.516 4.476 3.960 0.000 0.000 0.282 140 G C -1.951 172.736 174.900 -0.354 0.000 1.281 140 G CA -0.602 44.395 45.100 -0.171 0.000 0.877 140 G HN 0.866 nan 8.290 nan 0.000 0.494 141 F N 1.293 121.316 119.950 0.122 0.000 2.518 141 F HA 0.451 4.978 4.527 0.000 0.000 0.323 141 F C -0.145 175.784 175.800 0.215 0.000 1.129 141 F CA -0.650 57.436 58.000 0.143 0.000 0.920 141 F CB 2.084 41.151 39.000 0.113 0.000 1.160 141 F HN 0.222 nan 8.300 nan 0.000 0.440 142 D N 3.876 124.467 120.400 0.319 0.000 2.419 142 D HA 0.056 4.697 4.640 0.000 0.000 0.236 142 D C -2.062 174.352 176.300 0.190 0.000 1.165 142 D CA -1.178 52.972 54.000 0.250 0.000 0.882 142 D CB 0.393 41.297 40.800 0.174 0.000 1.201 142 D HN 0.222 nan 8.370 nan 0.000 0.443 143 P HA -0.022 nan 4.420 nan 0.000 0.218 143 P C -0.607 176.706 177.300 0.022 0.000 1.473 143 P CA 0.917 64.000 63.100 -0.028 0.000 0.957 143 P CB -0.035 31.617 31.700 -0.080 0.000 1.772 144 D N -0.040 120.407 120.400 0.077 0.000 6.588 144 D HA -0.126 4.515 4.640 0.000 0.000 0.295 144 D C -1.162 175.227 176.300 0.148 0.000 2.143 144 D CA -0.226 53.843 54.000 0.115 0.000 1.663 144 D CB -0.675 40.218 40.800 0.154 0.000 1.101 144 D HN 0.231 nan 8.370 nan 0.000 0.951 145 E N -0.293 120.125 120.200 0.364 0.000 4.836 145 E HA -0.156 4.194 4.350 0.000 0.000 0.320 145 E C -2.418 174.346 176.600 0.273 0.000 1.595 145 E CA 0.288 56.867 56.400 0.298 0.000 1.187 145 E CB -0.249 29.549 29.700 0.164 0.000 0.811 145 E HN 0.303 nan 8.360 nan 0.000 0.336 146 P HA -0.018 nan 4.420 nan 0.000 0.264 146 P C -0.811 176.325 177.300 -0.273 0.000 1.183 146 P CA 0.564 63.401 63.100 -0.439 0.000 0.763 146 P CB 0.555 32.154 31.700 -0.168 0.000 0.807 147 K N 2.742 122.926 120.400 -0.361 0.000 2.270 147 K HA 0.598 4.918 4.320 0.000 0.000 0.255 147 K C -0.632 175.894 176.600 -0.124 0.000 0.936 147 K CA -0.974 55.224 56.287 -0.147 0.000 0.809 147 K CB 2.091 34.603 32.500 0.021 0.000 1.131 147 K HN 0.381 nan 8.250 nan 0.000 0.427 148 L N 2.976 124.103 121.223 -0.161 0.000 2.476 148 L HA 0.480 4.820 4.340 0.000 0.000 0.269 148 L C -1.948 174.826 176.870 -0.159 0.000 0.965 148 L CA -0.447 54.342 54.840 -0.085 0.000 0.845 148 L CB 1.256 43.271 42.059 -0.073 0.000 1.259 148 L HN 0.565 nan 8.230 nan 0.000 0.403 149 Y N 2.434 122.790 120.300 0.093 0.000 2.605 149 Y HA 0.693 5.243 4.550 0.000 0.000 0.343 149 Y C -0.542 175.438 175.900 0.135 0.000 1.036 149 Y CA -0.526 57.681 58.100 0.178 0.000 1.065 149 Y CB 2.098 40.657 38.460 0.166 0.000 1.288 149 Y HN 0.589 nan 8.280 nan 0.000 0.481 150 Q N 1.465 121.498 119.800 0.387 0.000 2.331 150 Q HA 0.583 4.923 4.340 0.000 0.000 0.272 150 Q C -1.540 174.596 176.000 0.226 0.000 1.062 150 Q CA -0.721 55.188 55.803 0.177 0.000 0.806 150 Q CB 2.486 31.196 28.738 -0.046 0.000 1.312 150 Q HN 0.868 nan 8.270 nan 0.000 0.431 151 T N 0.041 114.663 114.554 0.115 0.000 2.916 151 T HA 0.743 5.094 4.350 0.000 0.000 0.292 151 T C -0.670 174.058 174.700 0.046 0.000 1.055 151 T CA -0.694 61.463 62.100 0.096 0.000 1.009 151 T CB 1.976 70.842 68.868 -0.004 0.000 1.118 151 T HN 0.679 nan 8.240 nan 0.000 0.497 152 E N 0.552 120.781 120.200 0.047 0.000 2.446 152 E HA 0.439 4.789 4.350 0.000 0.000 0.276 152 E C -2.612 174.004 176.600 0.027 0.000 0.969 152 E CA -2.497 53.923 56.400 0.034 0.000 0.800 152 E CB 1.268 30.996 29.700 0.047 0.000 1.341 152 E HN 0.211 nan 8.360 nan 0.000 0.460 153 P HA -0.315 nan 4.420 nan 0.000 0.218 153 P C 1.571 178.902 177.300 0.053 0.000 1.154 153 P CA 2.575 65.711 63.100 0.060 0.000 0.872 153 P CB 0.011 31.751 31.700 0.066 0.000 0.790 154 S N -2.036 113.687 115.700 0.039 0.000 2.419 154 S HA -0.012 4.459 4.470 0.000 0.000 0.233 154 S C 1.771 176.395 174.600 0.040 0.000 1.016 154 S CA 1.340 59.559 58.200 0.032 0.000 0.974 154 S CB -1.341 61.876 63.200 0.029 0.000 0.786 154 S HN 0.341 nan 8.310 nan 0.000 0.492 155 G N 0.247 109.073 108.800 0.043 0.000 2.184 155 G HA2 -0.127 3.834 3.960 0.000 0.000 0.206 155 G HA3 -0.127 3.834 3.960 0.000 0.000 0.206 155 G C -0.042 174.922 174.900 0.106 0.000 0.995 155 G CA -0.066 45.056 45.100 0.037 0.000 0.651 155 G HN 0.440 nan 8.290 nan 0.000 0.511 156 I N 1.111 121.756 120.570 0.126 0.000 2.581 156 I HA 0.607 4.777 4.170 0.000 0.000 0.288 156 I C 0.601 176.888 176.117 0.284 0.000 1.047 156 I CA -0.635 60.772 61.300 0.178 0.000 1.374 156 I CB 0.559 38.624 38.000 0.108 0.000 1.423 156 I HN 0.378 nan 8.210 nan 0.000 0.549 157 Y N 2.305 122.648 120.300 0.071 0.000 2.670 157 Y HA 0.739 5.290 4.550 0.000 0.000 0.334 157 Y C -0.813 175.198 175.900 0.185 0.000 1.185 157 Y CA -1.540 56.637 58.100 0.128 0.000 1.053 157 Y CB 1.162 39.663 38.460 0.068 0.000 1.298 157 Y HN 0.615 nan 8.280 nan 0.000 0.459 158 S N -0.174 115.688 115.700 0.270 0.000 2.633 158 S HA 0.587 5.057 4.470 0.000 0.000 0.271 158 S C -1.290 173.471 174.600 0.268 0.000 1.112 158 S CA -0.603 57.671 58.200 0.124 0.000 0.828 158 S CB 0.560 63.718 63.200 -0.071 0.000 1.086 158 S HN 1.576 nan 8.310 nan 0.000 0.461 159 S N -0.248 115.359 115.700 -0.155 0.000 2.616 159 S HA 0.847 5.317 4.470 0.000 0.000 0.277 159 S C -1.346 173.008 174.600 -0.411 0.000 1.234 159 S CA -0.572 57.342 58.200 -0.476 0.000 1.028 159 S CB 0.097 62.752 63.200 -0.910 0.000 0.988 159 S HN 0.760 nan 8.310 nan 0.000 0.522 160 W N -0.042 121.082 121.300 -0.293 0.000 3.033 160 W HA 0.531 5.191 4.660 0.000 0.000 0.336 160 W C 1.013 177.382 176.519 -0.249 0.000 1.173 160 W CA -0.806 56.406 57.345 -0.222 0.000 1.185 160 W CB 1.616 30.970 29.460 -0.176 0.000 1.425 160 W HN 0.669 nan 8.180 nan 0.000 0.536 161 S N 1.078 116.734 115.700 -0.073 0.000 2.387 161 S HA 0.345 4.815 4.470 0.000 0.000 0.226 161 S C 0.408 174.772 174.600 -0.394 0.000 1.026 161 S CA 1.063 59.118 58.200 -0.240 0.000 0.972 161 S CB -0.001 62.985 63.200 -0.357 0.000 0.814 161 S HN 0.505 nan 8.310 nan 0.000 0.477 162 A N 0.400 123.046 122.820 -0.290 0.000 2.594 162 A HA 0.749 5.070 4.320 0.000 0.000 0.296 162 A C -1.268 176.267 177.584 -0.082 0.000 1.061 162 A CA -0.600 51.294 52.037 -0.239 0.000 0.689 162 A CB 1.582 20.326 19.000 -0.427 0.000 1.280 162 A HN 0.086 nan 8.150 nan 0.000 0.406 163 Q N -0.095 119.605 119.800 -0.167 0.000 2.578 163 Q HA 0.752 5.092 4.340 0.000 0.000 0.284 163 Q C -1.169 174.661 176.000 -0.283 0.000 0.960 163 Q CA 0.180 55.768 55.803 -0.358 0.000 0.809 163 Q CB 2.000 30.248 28.738 -0.816 0.000 1.462 163 Q HN 1.430 nan 8.270 nan 0.000 0.392 164 T N 2.055 116.426 114.554 -0.305 0.000 2.916 164 T HA 0.825 5.175 4.350 0.000 0.000 0.305 164 T C -1.321 173.251 174.700 -0.214 0.000 1.119 164 T CA -0.363 61.615 62.100 -0.204 0.000 1.008 164 T CB 0.613 69.407 68.868 -0.123 0.000 1.129 164 T HN 0.693 nan 8.240 nan 0.000 0.480 165 I N 0.327 120.800 120.570 -0.162 0.000 3.074 165 I HA 0.950 5.120 4.170 0.000 0.000 0.310 165 I C 0.286 176.347 176.117 -0.094 0.000 1.153 165 I CA -0.749 60.474 61.300 -0.129 0.000 0.993 165 I CB 1.795 39.725 38.000 -0.117 0.000 1.237 165 I HN 1.117 nan 8.210 nan 0.000 0.443 166 G N 2.862 111.623 108.800 -0.065 0.000 2.466 166 G HA2 -0.056 3.904 3.960 0.000 0.000 0.316 166 G HA3 -0.056 3.904 3.960 0.000 0.000 0.316 166 G C -0.665 174.208 174.900 -0.044 0.000 1.270 166 G CA -0.427 44.642 45.100 -0.052 0.000 0.982 166 G HN 1.225 nan 8.290 nan 0.000 0.506 167 R N 0.249 120.725 120.500 -0.040 0.000 2.623 167 R HA 0.405 4.745 4.340 0.000 0.000 0.271 167 R C 0.743 177.020 176.300 -0.038 0.000 1.043 167 R CA 0.659 56.740 56.100 -0.033 0.000 1.083 167 R CB -0.289 29.993 30.300 -0.030 0.000 0.974 167 R HN 1.057 nan 8.270 nan 0.000 0.436 168 N N 0.104 118.787 118.700 -0.028 0.000 2.708 168 N HA -0.282 4.458 4.740 0.000 0.000 0.251 168 N C 0.538 176.030 175.510 -0.031 0.000 1.123 168 N CA 0.939 53.973 53.050 -0.026 0.000 0.739 168 N CB -0.788 37.680 38.487 -0.031 0.000 1.113 168 N HN 0.872 nan 8.380 nan 0.000 0.561 169 S N -0.311 115.366 115.700 -0.038 0.000 2.419 169 S HA -0.135 4.335 4.470 0.000 0.000 0.233 169 S C 1.684 176.265 174.600 -0.031 0.000 1.016 169 S CA 1.145 59.315 58.200 -0.049 0.000 0.974 169 S CB 0.022 63.180 63.200 -0.070 0.000 0.786 169 S HN 0.286 nan 8.310 nan 0.000 0.492 170 K N 1.397 121.787 120.400 -0.017 0.000 2.032 170 K HA -0.037 4.283 4.320 0.000 0.000 0.209 170 K C 2.277 178.887 176.600 0.016 0.000 1.048 170 K CA 2.074 58.361 56.287 0.001 0.000 0.927 170 K CB -1.053 31.450 32.500 0.006 0.000 0.712 170 K HN 0.486 nan 8.250 nan 0.000 0.441 171 T N -0.073 114.490 114.554 0.014 0.000 2.569 171 T HA -0.167 4.183 4.350 0.000 0.000 0.263 171 T C 1.713 176.450 174.700 0.061 0.000 1.074 171 T CA 1.695 63.814 62.100 0.031 0.000 1.176 171 T CB -0.614 68.259 68.868 0.009 0.000 0.863 171 T HN 0.158 nan 8.240 nan 0.000 0.410 172 V N 1.825 121.759 119.914 0.032 0.000 2.688 172 V HA -0.174 3.946 4.120 0.000 0.000 0.256 172 V C 2.432 178.597 176.094 0.119 0.000 1.084 172 V CA 2.143 64.482 62.300 0.064 0.000 1.103 172 V CB -0.625 31.191 31.823 -0.013 0.000 0.688 172 V HN 0.386 nan 8.190 nan 0.000 0.480 173 R N -0.585 119.950 120.500 0.059 0.000 2.073 173 R HA -0.151 4.189 4.340 0.000 0.000 0.229 173 R C 2.283 178.634 176.300 0.085 0.000 1.120 173 R CA 1.773 57.901 56.100 0.047 0.000 0.967 173 R CB -0.260 30.043 30.300 0.004 0.000 0.862 173 R HN 0.554 nan 8.270 nan 0.000 0.436 174 E N 0.265 120.519 120.200 0.090 0.000 2.033 174 E HA -0.231 4.119 4.350 0.000 0.000 0.199 174 E C 1.523 178.186 176.600 0.106 0.000 1.011 174 E CA 1.761 58.213 56.400 0.087 0.000 0.815 174 E CB -0.493 29.259 29.700 0.086 0.000 0.755 174 E HN 0.341 nan 8.360 nan 0.000 0.451 175 F N 0.652 120.613 119.950 0.019 0.000 2.087 175 F HA -0.229 4.298 4.527 0.000 0.000 0.299 175 F C 1.822 177.648 175.800 0.044 0.000 1.100 175 F CA 1.563 59.579 58.000 0.026 0.000 1.226 175 F CB -0.236 38.775 39.000 0.018 0.000 0.983 175 F HN 0.012 nan 8.300 nan 0.000 0.479 176 L N -0.134 121.152 121.223 0.104 0.000 2.141 176 L HA -0.155 4.185 4.340 0.000 0.000 0.209 176 L C 2.247 179.120 176.870 0.005 0.000 1.094 176 L CA 1.381 56.242 54.840 0.035 0.000 0.763 176 L CB -0.745 41.383 42.059 0.114 0.000 0.908 176 L HN 0.203 nan 8.230 nan 0.000 0.437 177 E N 0.738 120.946 120.200 0.014 0.000 2.274 177 E HA -0.152 4.198 4.350 0.000 0.000 0.194 177 E C 1.111 177.707 176.600 -0.006 0.000 0.996 177 E CA 0.658 57.074 56.400 0.027 0.000 0.840 177 E CB 0.116 29.840 29.700 0.040 0.000 0.772 177 E HN 0.451 nan 8.360 nan 0.000 0.491 178 K N -0.096 120.260 120.400 -0.073 0.000 2.861 178 K HA 0.230 4.550 4.320 0.000 0.000 0.210 178 K C 0.204 176.680 176.600 -0.206 0.000 1.112 178 K CA -0.101 56.127 56.287 -0.099 0.000 1.076 178 K CB 0.490 32.946 32.500 -0.074 0.000 0.853 178 K HN -0.116 nan 8.250 nan 0.000 0.463 179 N N -0.257 118.316 118.700 -0.212 0.000 1.863 179 N HA 0.017 4.757 4.740 0.000 0.000 0.226 179 N C -1.314 174.135 175.510 -0.102 0.000 1.421 179 N CA -0.092 52.788 53.050 -0.284 0.000 0.746 179 N CB 0.560 38.599 38.487 -0.746 0.000 1.059 179 N HN 0.238 nan 8.380 nan 0.000 0.518 183 P HA 0.101 nan 4.420 nan 0.000 0.237 183 P C 0.755 178.060 177.300 0.007 0.000 1.149 183 P CA 0.594 63.671 63.100 -0.038 0.000 1.254 183 P CB -0.398 31.311 31.700 0.015 0.000 1.382 184 A N 2.530 125.348 122.820 -0.003 0.000 2.194 184 A HA -0.088 4.233 4.320 0.000 0.000 0.220 184 A C 1.009 178.612 177.584 0.032 0.000 1.162 184 A CA 1.411 53.457 52.037 0.015 0.000 0.674 184 A CB -0.447 18.555 19.000 0.004 0.000 0.789 184 A HN 0.384 nan 8.150 nan 0.000 0.470 185 T N -1.678 112.900 114.554 0.041 0.000 2.876 185 T HA 0.375 4.725 4.350 0.000 0.000 0.289 185 T C 1.239 175.984 174.700 0.075 0.000 1.014 185 T CA -0.316 61.816 62.100 0.054 0.000 0.986 185 T CB 1.956 70.854 68.868 0.050 0.000 1.021 185 T HN -0.075 nan 8.240 nan 0.000 0.458 186 V N 2.002 121.964 119.914 0.080 0.000 2.332 186 V HA -0.186 3.934 4.120 0.000 0.000 0.248 186 V C 2.507 178.672 176.094 0.119 0.000 1.055 186 V CA 2.139 64.494 62.300 0.092 0.000 1.038 186 V CB -0.533 31.341 31.823 0.085 0.000 0.651 186 V HN 0.972 nan 8.190 nan 0.000 0.450 187 E N 0.860 121.145 120.200 0.142 0.000 2.031 187 E HA -0.288 4.063 4.350 0.000 0.000 0.193 187 E C 2.256 179.002 176.600 0.243 0.000 0.994 187 E CA 1.705 58.244 56.400 0.231 0.000 0.800 187 E CB -0.152 29.635 29.700 0.146 0.000 0.752 187 E HN 0.880 nan 8.360 nan 0.000 0.447 188 E N -0.012 120.274 120.200 0.142 0.000 2.268 188 E HA -0.163 4.187 4.350 0.000 0.000 0.195 188 E C 2.222 178.893 176.600 0.117 0.000 0.995 188 E CA 1.005 57.478 56.400 0.122 0.000 0.836 188 E CB -0.427 29.313 29.700 0.067 0.000 0.763 188 E HN 0.275 nan 8.360 nan 0.000 0.491 189 C N 0.393 119.756 119.300 0.106 0.000 2.475 189 C HA 0.059 4.519 4.460 0.000 0.000 0.279 189 C C 2.525 177.559 174.990 0.074 0.000 1.322 189 C CA 0.390 59.464 59.018 0.095 0.000 1.734 189 C CB -0.646 27.149 27.740 0.093 0.000 2.005 189 C HN 0.394 nan 8.230 nan 0.000 0.495 190 V N 1.217 121.156 119.914 0.042 0.000 2.667 190 V HA -0.137 3.983 4.120 0.000 0.000 0.252 190 V C 2.555 178.573 176.094 -0.127 0.000 1.065 190 V CA 2.034 64.266 62.300 -0.114 0.000 1.083 190 V CB -0.812 30.828 31.823 -0.305 0.000 0.692 190 V HN 0.601 nan 8.190 nan 0.000 0.468 191 K N 0.190 120.661 120.400 0.118 0.000 2.007 191 K HA -0.164 4.156 4.320 0.000 0.000 0.206 191 K C 2.211 178.903 176.600 0.154 0.000 1.047 191 K CA 1.407 57.840 56.287 0.242 0.000 0.937 191 K CB -0.240 32.441 32.500 0.302 0.000 0.718 191 K HN 0.315 nan 8.250 nan 0.000 0.438 192 L N 1.683 123.001 121.223 0.158 0.000 2.043 192 L HA -0.188 4.152 4.340 0.000 0.000 0.212 192 L C 2.002 178.993 176.870 0.203 0.000 1.075 192 L CA 2.057 57.024 54.840 0.213 0.000 0.752 192 L CB -0.948 41.225 42.059 0.191 0.000 0.891 192 L HN 0.231 nan 8.230 nan 0.000 0.432 193 T N -1.174 113.442 114.554 0.103 0.000 2.708 193 T HA -0.152 4.198 4.350 0.000 0.000 0.266 193 T C 1.948 176.639 174.700 -0.016 0.000 1.037 193 T CA 1.717 63.842 62.100 0.042 0.000 1.146 193 T CB -0.352 68.509 68.868 -0.012 0.000 0.865 193 T HN 0.224 nan 8.240 nan 0.000 0.435 194 V N 1.461 121.351 119.914 -0.041 0.000 2.407 194 V HA -0.178 3.942 4.120 0.000 0.000 0.248 194 V C 2.583 178.632 176.094 -0.075 0.000 1.055 194 V CA 1.589 63.853 62.300 -0.061 0.000 1.049 194 V CB -0.622 31.176 31.823 -0.041 0.000 0.662 194 V HN 0.378 nan 8.190 nan 0.000 0.455 195 R N 0.923 121.399 120.500 -0.041 0.000 2.083 195 R HA -0.166 4.174 4.340 0.000 0.000 0.237 195 R C 2.675 178.641 176.300 -0.557 0.000 1.137 195 R CA 1.891 57.898 56.100 -0.155 0.000 0.951 195 R CB -0.666 29.693 30.300 0.098 0.000 0.851 195 R HN 0.710 nan 8.270 nan 0.000 0.434 196 S N 0.967 116.370 115.700 -0.494 0.000 2.383 196 S HA -0.121 4.349 4.470 0.000 0.000 0.229 196 S C 2.034 176.416 174.600 -0.363 0.000 1.030 196 S CA 1.050 58.880 58.200 -0.616 0.000 1.002 196 S CB -0.427 62.792 63.200 0.032 0.000 0.829 196 S HN 0.235 nan 8.310 nan 0.000 0.467 197 L N 0.461 121.551 121.223 -0.222 0.000 2.179 197 L HA 0.152 4.492 4.340 0.000 0.000 0.208 197 L C 2.380 179.152 176.870 -0.164 0.000 1.096 197 L CA 0.651 55.396 54.840 -0.158 0.000 0.779 197 L CB -0.473 41.519 42.059 -0.113 0.000 0.922 197 L HN 0.300 nan 8.230 nan 0.000 0.443 198 L N -0.421 120.686 121.223 -0.192 0.000 2.362 198 L HA -0.143 4.197 4.340 0.000 0.000 0.219 198 L C 2.394 179.165 176.870 -0.166 0.000 1.134 198 L CA 0.557 55.305 54.840 -0.154 0.000 0.807 198 L CB -0.402 41.576 42.059 -0.135 0.000 0.927 198 L HN 0.280 nan 8.230 nan 0.000 0.447 199 E N -0.380 119.676 120.200 -0.240 0.000 2.268 199 E HA -0.098 4.253 4.350 0.000 0.000 0.195 199 E C 1.972 178.505 176.600 -0.112 0.000 0.995 199 E CA 0.997 57.283 56.400 -0.190 0.000 0.836 199 E CB 0.203 29.755 29.700 -0.247 0.000 0.763 199 E HN 0.373 nan 8.360 nan 0.000 0.491 200 V N -0.321 119.527 119.914 -0.109 0.000 3.473 200 V HA -0.014 4.106 4.120 0.000 0.000 0.253 200 V C 1.998 178.052 176.094 -0.067 0.000 1.340 200 V CA 0.251 62.506 62.300 -0.075 0.000 1.103 200 V CB 0.783 32.564 31.823 -0.070 0.000 0.881 200 V HN -0.038 nan 8.190 nan 0.000 0.451 201 V N -0.079 119.789 119.914 -0.076 0.000 2.970 201 V HA -0.055 4.065 4.120 0.000 0.000 0.260 201 V C 0.801 176.865 176.094 -0.050 0.000 1.100 201 V CA 0.624 62.887 62.300 -0.063 0.000 1.122 201 V CB -0.816 30.967 31.823 -0.066 0.000 0.721 201 V HN 0.746 nan 8.190 nan 0.000 0.483 202 Q N 0.452 120.221 119.800 -0.052 0.000 2.430 202 Q HA -0.180 4.160 4.340 0.000 0.000 0.365 202 Q C 0.516 176.496 176.000 -0.033 0.000 1.399 202 Q CA 1.269 57.048 55.803 -0.039 0.000 1.050 202 Q CB -2.329 26.389 28.738 -0.032 0.000 1.201 202 Q HN 0.719 nan 8.270 nan 0.000 0.320 207 A N 1.302 124.115 122.820 -0.012 0.000 2.067 207 A HA 0.071 4.391 4.320 0.000 0.000 0.219 207 A C 2.094 179.672 177.584 -0.010 0.000 1.158 207 A CA 1.999 54.032 52.037 -0.006 0.000 0.661 207 A CB -0.037 18.967 19.000 0.006 0.000 0.801 207 A HN 0.785 nan 8.150 nan 0.000 0.452 208 K N -0.903 119.490 120.400 -0.012 0.000 2.404 208 K HA 0.149 4.469 4.320 0.000 0.000 0.194 208 K C 0.326 176.913 176.600 -0.021 0.000 1.023 208 K CA 0.705 56.984 56.287 -0.013 0.000 1.094 208 K CB 0.039 32.533 32.500 -0.010 0.000 0.841 208 K HN 0.232 nan 8.250 nan 0.000 0.523 209 N N 0.755 119.439 118.700 -0.027 0.000 2.275 209 N HA 0.234 4.974 4.740 0.000 0.000 0.236 209 N C -0.925 174.557 175.510 -0.046 0.000 1.154 209 N CA 0.001 53.030 53.050 -0.036 0.000 0.866 209 N CB 0.897 39.363 38.487 -0.035 0.000 1.093 209 N HN 0.208 nan 8.380 nan 0.000 0.515 210 I N 1.623 122.166 120.570 -0.044 0.000 2.529 210 I HA 0.132 4.302 4.170 0.000 0.000 0.284 210 I C -0.747 175.337 176.117 -0.055 0.000 1.088 210 I CA -0.618 60.649 61.300 -0.056 0.000 1.062 210 I CB 1.743 39.710 38.000 -0.056 0.000 1.218 210 I HN -0.018 nan 8.210 nan 0.000 0.442 211 E N 7.224 127.386 120.200 -0.063 0.000 2.191 211 E HA 0.717 5.067 4.350 0.000 0.000 0.274 211 E C -1.163 175.394 176.600 -0.072 0.000 0.948 211 E CA -0.865 55.499 56.400 -0.059 0.000 0.802 211 E CB 2.729 32.398 29.700 -0.052 0.000 1.137 211 E HN 0.231 nan 8.360 nan 0.000 0.397 212 I N 1.470 121.997 120.570 -0.071 0.000 2.785 212 I HA 0.415 4.585 4.170 0.000 0.000 0.302 212 I C -0.472 175.611 176.117 -0.057 0.000 1.069 212 I CA -0.765 60.485 61.300 -0.083 0.000 1.045 212 I CB 2.122 40.044 38.000 -0.131 0.000 1.236 212 I HN 0.649 nan 8.210 nan 0.000 0.429 213 T N 3.697 118.223 114.554 -0.048 0.000 2.991 213 T HA 0.465 4.815 4.350 0.000 0.000 0.303 213 T C -0.707 173.988 174.700 -0.008 0.000 1.015 213 T CA -0.366 61.722 62.100 -0.021 0.000 1.007 213 T CB 2.082 70.942 68.868 -0.014 0.000 1.034 213 T HN 0.198 nan 8.240 nan 0.000 0.446 214 V N 3.637 123.558 119.914 0.011 0.000 2.370 214 V HA 0.586 4.707 4.120 0.000 0.000 0.283 214 V C -0.047 176.091 176.094 0.074 0.000 1.023 214 V CA -0.753 61.570 62.300 0.038 0.000 0.857 214 V CB 1.643 33.489 31.823 0.039 0.000 0.985 214 V HN 0.659 nan 8.190 nan 0.000 0.443 215 V N 6.708 126.688 119.914 0.111 0.000 2.417 215 V HA 0.594 4.714 4.120 0.000 0.000 0.291 215 V C -0.162 176.134 176.094 0.337 0.000 1.024 215 V CA -0.378 62.030 62.300 0.179 0.000 0.861 215 V CB 1.539 33.448 31.823 0.144 0.000 0.985 215 V HN 0.949 nan 8.190 nan 0.000 0.436 216 K N 6.031 126.598 120.400 0.277 0.000 2.295 216 K HA 0.606 4.926 4.320 0.000 0.000 0.239 216 K C -2.748 173.791 176.600 -0.103 0.000 0.991 216 K CA -2.022 54.351 56.287 0.144 0.000 0.845 216 K CB 1.939 34.447 32.500 0.014 0.000 1.197 216 K HN 0.376 nan 8.250 nan 0.000 0.441 217 P HA -0.044 nan 4.420 nan 0.000 0.267 217 P C -1.244 175.925 177.300 -0.217 0.000 1.200 217 P CA 0.564 63.183 63.100 -0.800 0.000 0.772 217 P CB 0.240 31.404 31.700 -0.893 0.000 0.855 218 D N 0.888 121.247 120.400 -0.068 0.000 2.778 218 D HA -0.134 4.506 4.640 0.000 0.000 0.246 218 D C -0.550 175.773 176.300 0.039 0.000 1.107 218 D CA 1.106 55.100 54.000 -0.010 0.000 0.732 218 D CB -2.385 38.388 40.800 -0.045 0.000 1.055 218 D HN 0.386 nan 8.370 nan 0.000 0.429 219 S N -0.791 114.980 115.700 0.119 0.000 3.559 219 S HA -0.250 4.220 4.470 0.000 0.000 0.369 219 S C 0.024 174.678 174.600 0.090 0.000 0.987 219 S CA 0.952 59.232 58.200 0.134 0.000 1.187 219 S CB -0.501 62.762 63.200 0.104 0.000 0.914 219 S HN 0.579 nan 8.310 nan 0.000 0.480 220 D N 1.168 121.621 120.400 0.089 0.000 2.479 220 D HA 0.532 5.172 4.640 0.000 0.000 0.247 220 D C -0.274 176.077 176.300 0.085 0.000 1.119 220 D CA -0.279 53.759 54.000 0.063 0.000 0.922 220 D CB 0.130 40.949 40.800 0.031 0.000 1.014 220 D HN 0.456 nan 8.370 nan 0.000 0.510 221 I N 2.759 123.374 120.570 0.075 0.000 2.406 221 I HA 0.431 4.602 4.170 0.000 0.000 0.290 221 I C -0.632 175.514 176.117 0.048 0.000 0.999 221 I CA -1.095 60.246 61.300 0.068 0.000 1.124 221 I CB 2.214 40.253 38.000 0.065 0.000 1.289 221 I HN 0.017 nan 8.210 nan 0.000 0.441 222 V N 5.740 125.678 119.914 0.041 0.000 2.851 222 V HA 0.803 4.924 4.120 0.000 0.000 0.307 222 V C -0.961 175.144 176.094 0.019 0.000 1.129 222 V CA -0.273 62.045 62.300 0.030 0.000 0.932 222 V CB 2.027 33.869 31.823 0.032 0.000 1.024 222 V HN 0.791 nan 8.190 nan 0.000 0.426 223 A N 6.493 129.321 122.820 0.013 0.000 2.292 223 A HA 0.829 5.149 4.320 0.000 0.000 0.319 223 A C -0.801 176.785 177.584 0.003 0.000 1.206 223 A CA -0.501 51.537 52.037 0.002 0.000 0.835 223 A CB 0.764 19.764 19.000 0.000 0.000 1.164 223 A HN 0.854 nan 8.150 nan 0.000 0.505 224 L N 1.816 123.035 121.223 -0.007 0.000 2.453 224 L HA 0.379 4.719 4.340 0.000 0.000 0.261 224 L C 1.320 178.193 176.870 0.005 0.000 1.179 224 L CA 0.578 55.419 54.840 0.003 0.000 0.813 224 L CB 0.757 42.808 42.059 -0.013 0.000 1.110 224 L HN 0.827 nan 8.230 nan 0.000 0.466 225 S N -0.666 115.046 115.700 0.019 0.000 2.693 225 S HA 0.334 4.804 4.470 0.000 0.000 0.276 225 S C 1.121 175.734 174.600 0.021 0.000 1.192 225 S CA -0.288 57.923 58.200 0.018 0.000 0.994 225 S CB 1.126 64.339 63.200 0.022 0.000 1.012 225 S HN 0.499 nan 8.310 nan 0.000 0.550 226 S N 1.274 116.983 115.700 0.015 0.000 2.365 226 S HA -0.173 4.297 4.470 0.000 0.000 0.225 226 S C 1.724 176.343 174.600 0.031 0.000 1.039 226 S CA 2.054 60.263 58.200 0.016 0.000 1.033 226 S CB -0.737 62.469 63.200 0.010 0.000 0.887 226 S HN 0.828 nan 8.310 nan 0.000 0.447 227 E N 1.564 121.784 120.200 0.033 0.000 2.007 227 E HA -0.137 4.214 4.350 0.000 0.000 0.194 227 E C 2.084 178.727 176.600 0.072 0.000 0.999 227 E CA 1.302 57.727 56.400 0.041 0.000 0.811 227 E CB -0.483 29.236 29.700 0.032 0.000 0.762 227 E HN 0.566 nan 8.360 nan 0.000 0.450 228 E N 0.340 120.590 120.200 0.083 0.000 2.114 228 E HA -0.236 4.114 4.350 0.000 0.000 0.199 228 E C 2.184 178.933 176.600 0.248 0.000 1.008 228 E CA 1.300 57.789 56.400 0.148 0.000 0.810 228 E CB -0.325 29.450 29.700 0.125 0.000 0.739 228 E HN 0.294 nan 8.360 nan 0.000 0.456 229 I N 0.932 121.586 120.570 0.140 0.000 2.193 229 I HA -0.220 3.950 4.170 0.000 0.000 0.240 229 I C 2.388 178.595 176.117 0.149 0.000 1.084 229 I CA 0.847 62.216 61.300 0.114 0.000 1.365 229 I CB -0.303 37.705 38.000 0.014 0.000 1.064 229 I HN 0.072 nan 8.210 nan 0.000 0.410 230 N N 1.026 119.780 118.700 0.090 0.000 2.132 230 N HA -0.265 4.476 4.740 0.000 0.000 0.191 230 N C 1.850 177.407 175.510 0.078 0.000 1.015 230 N CA 1.702 54.791 53.050 0.065 0.000 0.864 230 N CB -0.054 38.456 38.487 0.039 0.000 1.006 230 N HN 0.347 nan 8.380 nan 0.000 0.430 231 Q N -1.467 118.389 119.800 0.094 0.000 2.050 231 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 231 Q C 1.634 177.650 176.000 0.026 0.000 0.980 231 Q CA 1.599 57.423 55.803 0.035 0.000 0.840 231 Q CB -0.250 28.482 28.738 -0.010 0.000 0.898 231 Q HN 0.561 nan 8.270 nan 0.000 0.424 232 Y N -0.118 120.184 120.300 0.003 0.000 2.224 232 Y HA -0.219 4.332 4.550 0.000 0.000 0.289 232 Y C 2.293 178.193 175.900 0.000 0.000 1.146 232 Y CA 0.889 58.992 58.100 0.005 0.000 1.182 232 Y CB -0.334 38.130 38.460 0.007 0.000 0.983 232 Y HN -0.071 nan 8.280 nan 0.000 0.524 233 V N -0.918 119.090 119.914 0.157 0.000 2.343 233 V HA -0.317 3.803 4.120 0.000 0.000 0.247 233 V C 2.165 178.286 176.094 0.045 0.000 1.051 233 V CA 2.339 64.684 62.300 0.076 0.000 1.036 233 V CB -1.124 30.727 31.823 0.047 0.000 0.654 233 V HN 0.419 nan 8.190 nan 0.000 0.451 234 T N -0.629 113.945 114.554 0.034 0.000 2.614 234 T HA -0.288 4.062 4.350 0.000 0.000 0.263 234 T C 1.932 176.634 174.700 0.003 0.000 1.055 234 T CA 1.888 63.995 62.100 0.011 0.000 1.162 234 T CB -0.344 68.524 68.868 0.000 0.000 0.863 234 T HN 0.510 nan 8.240 nan 0.000 0.414 235 Q N 0.168 119.960 119.800 -0.014 0.000 2.308 235 Q HA -0.109 4.231 4.340 0.000 0.000 0.209 235 Q C 2.112 178.115 176.000 0.004 0.000 0.985 235 Q CA 1.202 56.990 55.803 -0.024 0.000 0.881 235 Q CB -0.284 28.411 28.738 -0.072 0.000 0.917 235 Q HN 0.581 nan 8.270 nan 0.000 0.443 236 I N -0.169 120.417 120.570 0.027 0.000 2.480 236 I HA -0.155 4.016 4.170 0.000 0.000 0.251 236 I C 1.906 178.040 176.117 0.029 0.000 1.124 236 I CA 0.696 62.021 61.300 0.041 0.000 1.444 236 I CB -0.122 37.916 38.000 0.062 0.000 1.098 236 I HN 0.171 nan 8.210 nan 0.000 0.428 237 E N 0.667 120.879 120.200 0.019 0.000 2.204 237 E HA -0.231 4.120 4.350 0.000 0.000 0.194 237 E C 2.113 178.719 176.600 0.011 0.000 0.989 237 E CA 0.908 57.316 56.400 0.013 0.000 0.824 237 E CB 0.024 29.728 29.700 0.007 0.000 0.756 237 E HN 0.567 nan 8.360 nan 0.000 0.477 238 Q N 0.411 120.217 119.800 0.010 0.000 2.083 238 Q HA -0.143 4.197 4.340 0.000 0.000 0.198 238 Q C 2.000 178.007 176.000 0.011 0.000 0.969 238 Q CA 0.766 56.573 55.803 0.007 0.000 0.838 238 Q CB 0.047 28.786 28.738 0.002 0.000 0.900 238 Q HN 0.219 nan 8.270 nan 0.000 0.436 239 E N 1.470 121.680 120.200 0.016 0.000 2.136 239 E HA -0.245 4.106 4.350 0.000 0.000 0.202 239 E C 1.752 178.366 176.600 0.024 0.000 1.019 239 E CA 1.381 57.794 56.400 0.022 0.000 0.819 239 E CB -0.165 29.556 29.700 0.034 0.000 0.739 239 E HN 0.388 nan 8.360 nan 0.000 0.458 240 K N 0.822 121.237 120.400 0.025 0.000 1.973 240 K HA -0.138 4.183 4.320 0.000 0.000 0.210 240 K C 2.423 179.034 176.600 0.017 0.000 1.045 240 K CA 1.288 57.590 56.287 0.024 0.000 0.937 240 K CB -0.284 32.229 32.500 0.022 0.000 0.721 240 K HN 0.100 nan 8.250 nan 0.000 0.438 241 Q N 1.265 121.073 119.800 0.013 0.000 2.133 241 Q HA -0.196 4.144 4.340 0.000 0.000 0.208 241 Q C 0.332 176.337 176.000 0.009 0.000 0.991 241 Q CA 1.363 57.172 55.803 0.009 0.000 0.867 241 Q CB -0.227 28.515 28.738 0.006 0.000 0.911 241 Q HN 0.356 nan 8.270 nan 0.000 0.417 242 E N 1.349 121.555 120.200 0.009 0.000 2.778 242 E HA 0.001 4.352 4.350 0.000 0.000 0.318 242 E C -0.207 176.399 176.600 0.010 0.000 1.309 242 E CA 0.012 56.417 56.400 0.008 0.000 1.419 242 E CB -0.136 29.569 29.700 0.007 0.000 1.150 242 E HN 0.181 nan 8.360 nan 0.000 0.492 243 Q N 0.000 119.806 119.800 0.010 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 243 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481