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 2fak_1_Q 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 0.000 174.941 174.900 0.069 0.000 0.946 7 G CA 0.000 45.128 45.100 0.047 0.000 0.502 8 Y N 3.700 123.987 120.300 -0.023 0.000 2.531 8 Y HA 0.451 5.001 4.550 0.000 0.000 0.347 8 Y C 0.173 176.053 175.900 -0.034 0.000 1.024 8 Y CA -0.241 57.844 58.100 -0.025 0.000 1.306 8 Y CB 1.021 39.467 38.460 -0.024 0.000 1.149 8 Y HN 0.206 nan 8.280 nan 0.000 0.527 9 D N 4.200 124.301 120.400 -0.497 0.000 2.692 9 D HA 0.096 4.736 4.640 0.000 0.000 0.290 9 D C -0.021 176.010 176.300 -0.449 0.000 1.455 9 D CA -0.400 53.372 54.000 -0.379 0.000 0.796 9 D CB -0.145 40.541 40.800 -0.190 0.000 1.131 9 D HN 0.346 nan 8.370 nan 0.000 0.467 10 R N 0.781 120.813 120.500 -0.780 0.000 2.623 10 R HA 0.363 4.703 4.340 0.000 0.000 0.271 10 R C -0.126 176.024 176.300 -0.252 0.000 1.043 10 R CA 0.022 55.848 56.100 -0.457 0.000 1.083 10 R CB 0.724 30.759 30.300 -0.443 0.000 0.974 10 R HN 0.249 nan 8.270 nan 0.000 0.436 11 A N 6.121 128.852 122.820 -0.148 0.000 2.457 11 A HA 0.140 4.460 4.320 0.000 0.000 0.298 11 A C 1.272 178.818 177.584 -0.064 0.000 1.288 11 A CA -0.201 51.777 52.037 -0.098 0.000 0.956 11 A CB -0.042 18.913 19.000 -0.075 0.000 1.135 11 A HN 0.825 nan 8.150 nan 0.000 0.535 12 L N 1.668 122.862 121.223 -0.049 0.000 2.249 12 L HA 0.009 4.349 4.340 0.000 0.000 0.207 12 L C 1.728 178.579 176.870 -0.033 0.000 1.090 12 L CA 0.537 55.371 54.840 -0.009 0.000 0.802 12 L CB -0.240 41.836 42.059 0.029 0.000 0.947 12 L HN 0.645 nan 8.230 nan 0.000 0.453 13 S N -0.397 115.260 115.700 -0.070 0.000 3.574 13 S HA 0.019 4.489 4.470 0.000 0.000 0.212 13 S C 0.074 174.563 174.600 -0.184 0.000 1.056 13 S CA -0.270 57.858 58.200 -0.121 0.000 1.501 13 S CB 0.065 63.193 63.200 -0.121 0.000 0.931 13 S HN 0.413 nan 8.310 nan 0.000 0.630 14 D N 1.275 121.756 120.400 0.135 0.000 2.937 14 D HA -0.033 4.607 4.640 0.000 0.000 0.218 14 D C -0.737 175.777 176.300 0.356 0.000 1.082 14 D CA 0.701 54.757 54.000 0.092 0.000 1.387 14 D CB -1.338 39.464 40.800 0.004 0.000 1.187 14 D HN 0.116 nan 8.370 nan 0.000 0.449 15 F N -0.222 119.674 119.950 -0.091 0.000 2.608 15 F HA 0.357 4.884 4.527 0.000 0.000 0.309 15 F C 0.160 175.871 175.800 -0.148 0.000 1.103 15 F CA -1.172 56.750 58.000 -0.130 0.000 0.954 15 F CB 1.831 40.776 39.000 -0.093 0.000 1.267 15 F HN -0.027 nan 8.300 nan 0.000 0.444 16 S N 0.907 116.588 115.700 -0.031 0.000 2.681 16 S HA 0.559 5.029 4.470 0.000 0.000 0.299 16 S C -2.433 172.129 174.600 -0.063 0.000 1.113 16 S CA -1.704 56.439 58.200 -0.096 0.000 1.013 16 S CB 1.893 64.881 63.200 -0.353 0.000 1.076 16 S HN 0.362 nan 8.310 nan 0.000 0.534 17 P HA -0.144 nan 4.420 nan 0.000 0.233 17 P C 0.717 177.958 177.300 -0.098 0.000 1.157 17 P CA 0.791 63.864 63.100 -0.044 0.000 0.764 17 P CB -0.318 31.377 31.700 -0.008 0.000 0.798 18 E N 0.265 120.415 120.200 -0.082 0.000 2.518 18 E HA -0.288 4.062 4.350 0.000 0.000 0.245 18 E C 1.167 177.662 176.600 -0.175 0.000 1.261 18 E CA 0.688 57.031 56.400 -0.094 0.000 0.993 18 E CB -1.426 28.229 29.700 -0.076 0.000 0.923 18 E HN 0.373 nan 8.360 nan 0.000 0.621 19 G N 0.489 109.182 108.800 -0.179 0.000 2.337 19 G HA2 -0.319 3.641 3.960 0.000 0.000 0.290 19 G HA3 -0.319 3.641 3.960 0.000 0.000 0.290 19 G C -0.194 174.839 174.900 0.222 0.000 1.003 19 G CA 1.122 46.215 45.100 -0.011 0.000 0.825 19 G HN 0.672 nan 8.290 nan 0.000 0.509 20 H N -1.422 117.598 119.070 -0.084 0.000 2.616 20 H HA 0.575 5.131 4.556 0.000 0.000 0.353 20 H C -0.035 175.043 175.328 -0.416 0.000 1.170 20 H CA -1.389 54.511 56.048 -0.248 0.000 1.212 20 H CB 1.618 31.114 29.762 -0.444 0.000 1.653 20 H HN 0.025 nan 8.280 nan 0.000 0.537 21 I N 3.369 123.777 120.570 -0.271 0.000 2.503 21 I HA -0.022 4.148 4.170 0.000 0.000 0.277 21 I C 0.140 176.078 176.117 -0.298 0.000 1.078 21 I CA -0.168 60.912 61.300 -0.367 0.000 1.184 21 I CB -0.398 37.387 38.000 -0.358 0.000 1.353 21 I HN 0.618 nan 8.210 nan 0.000 0.490 22 F N 2.365 122.166 119.950 -0.247 0.000 2.115 22 F HA -0.235 4.292 4.527 0.000 0.000 0.300 22 F C 2.434 177.760 175.800 -0.790 0.000 1.092 22 F CA 1.502 59.157 58.000 -0.574 0.000 1.245 22 F CB -0.478 38.166 39.000 -0.593 0.000 0.995 22 F HN 0.447 nan 8.300 nan 0.000 0.481 23 Q N -0.024 119.625 119.800 -0.251 0.000 2.170 23 Q HA -0.121 4.219 4.340 0.000 0.000 0.203 23 Q C 2.576 178.533 176.000 -0.071 0.000 0.976 23 Q CA 1.251 56.971 55.803 -0.139 0.000 0.858 23 Q CB -0.774 27.936 28.738 -0.047 0.000 0.907 23 Q HN 0.333 nan 8.270 nan 0.000 0.433 24 V N 0.368 120.227 119.914 -0.092 0.000 2.591 24 V HA -0.175 3.945 4.120 0.000 0.000 0.249 24 V C 2.093 178.184 176.094 -0.004 0.000 1.053 24 V CA 1.458 63.736 62.300 -0.035 0.000 1.068 24 V CB -0.328 31.459 31.823 -0.059 0.000 0.689 24 V HN 0.248 nan 8.190 nan 0.000 0.462 25 E N -0.401 119.775 120.200 -0.039 0.000 2.072 25 E HA -0.180 4.170 4.350 0.000 0.000 0.191 25 E C 2.113 178.842 176.600 0.214 0.000 0.985 25 E CA 1.391 57.823 56.400 0.054 0.000 0.801 25 E CB -0.171 29.583 29.700 0.090 0.000 0.750 25 E HN 0.654 nan 8.360 nan 0.000 0.452 26 Y N -0.236 120.116 120.300 0.087 0.000 2.373 26 Y HA 0.064 4.614 4.550 0.000 0.000 0.293 26 Y C 2.094 178.018 175.900 0.040 0.000 1.129 26 Y CA 0.540 58.672 58.100 0.053 0.000 1.226 26 Y CB -1.144 37.345 38.460 0.049 0.000 1.000 26 Y HN 0.087 nan 8.280 nan 0.000 0.549 27 A N 0.161 123.093 122.820 0.186 0.000 1.902 27 A HA -0.143 4.177 4.320 0.000 0.000 0.217 27 A C 2.395 180.041 177.584 0.104 0.000 1.181 27 A CA 1.299 53.408 52.037 0.121 0.000 0.623 27 A CB -1.053 18.000 19.000 0.089 0.000 0.818 27 A HN 0.437 nan 8.150 nan 0.000 0.443 28 L N -0.591 120.691 121.223 0.100 0.000 2.083 28 L HA -0.167 4.173 4.340 0.000 0.000 0.209 28 L C 2.570 179.483 176.870 0.072 0.000 1.083 28 L CA 1.137 56.022 54.840 0.076 0.000 0.752 28 L CB -0.412 41.686 42.059 0.065 0.000 0.899 28 L HN 0.347 nan 8.230 nan 0.000 0.433 29 E N 0.013 120.270 120.200 0.096 0.000 2.160 29 E HA -0.221 4.129 4.350 0.000 0.000 0.195 29 E C 2.176 178.801 176.600 0.042 0.000 0.991 29 E CA 1.344 57.782 56.400 0.063 0.000 0.810 29 E CB -0.182 29.553 29.700 0.058 0.000 0.742 29 E HN 0.495 nan 8.360 nan 0.000 0.466 30 A N 0.581 123.435 122.820 0.057 0.000 1.968 30 A HA -0.066 4.254 4.320 0.000 0.000 0.217 30 A C 2.528 180.141 177.584 0.049 0.000 1.169 30 A CA 0.909 52.975 52.037 0.048 0.000 0.638 30 A CB -0.266 18.770 19.000 0.061 0.000 0.812 30 A HN 0.136 nan 8.150 nan 0.000 0.446 31 V N 0.306 120.252 119.914 0.053 0.000 2.453 31 V HA -0.223 3.897 4.120 0.000 0.000 0.247 31 V C 2.299 178.403 176.094 0.017 0.000 1.048 31 V CA 2.104 64.431 62.300 0.045 0.000 1.049 31 V CB -0.625 31.224 31.823 0.043 0.000 0.672 31 V HN 0.531 nan 8.190 nan 0.000 0.457 32 K N 0.218 120.626 120.400 0.013 0.000 2.147 32 K HA -0.176 4.144 4.320 0.000 0.000 0.205 32 K C 2.315 178.911 176.600 -0.008 0.000 1.049 32 K CA 1.304 57.590 56.287 -0.002 0.000 0.936 32 K CB -0.215 32.287 32.500 0.004 0.000 0.722 32 K HN 0.331 nan 8.250 nan 0.000 0.446 33 R N 1.402 121.902 120.500 0.000 0.000 2.236 33 R HA -0.022 4.318 4.340 0.000 0.000 0.208 33 R C 0.740 177.036 176.300 -0.008 0.000 1.036 33 R CA 0.412 56.510 56.100 -0.004 0.000 1.001 33 R CB -0.054 30.246 30.300 0.001 0.000 0.896 33 R HN 0.103 nan 8.270 nan 0.000 0.464 34 G N 0.467 109.264 108.800 -0.004 0.000 2.606 34 G HA2 0.096 4.056 3.960 0.000 0.000 0.252 34 G HA3 0.096 4.056 3.960 0.000 0.000 0.252 34 G C -0.366 174.500 174.900 -0.057 0.000 1.206 34 G CA -0.114 44.975 45.100 -0.018 0.000 0.861 34 G HN 0.366 nan 8.290 nan 0.000 0.561 35 T N -2.091 112.411 114.554 -0.087 0.000 2.932 35 T HA 0.153 4.503 4.350 0.000 0.000 0.312 35 T C 0.757 175.379 174.700 -0.130 0.000 1.071 35 T CA -0.630 61.407 62.100 -0.104 0.000 1.128 35 T CB 0.653 69.449 68.868 -0.120 0.000 0.984 35 T HN 0.662 nan 8.240 nan 0.000 0.549 36 C N 2.870 122.104 119.300 -0.110 0.000 2.679 36 C HA 0.604 5.064 4.460 0.000 0.000 0.417 36 C C 0.644 175.550 174.990 -0.140 0.000 1.302 36 C CA 0.301 59.250 59.018 -0.114 0.000 1.973 36 C CB -1.681 26.002 27.740 -0.095 0.000 2.715 36 C HN 1.202 nan 8.230 nan 0.000 0.628 37 A N 4.730 127.465 122.820 -0.142 0.000 2.486 37 A HA 0.773 5.093 4.320 0.000 0.000 0.300 37 A C -0.922 176.585 177.584 -0.129 0.000 1.048 37 A CA -0.379 51.569 52.037 -0.148 0.000 0.696 37 A CB 1.579 20.470 19.000 -0.182 0.000 1.278 37 A HN 1.730 nan 8.150 nan 0.000 0.405 38 V N 0.619 120.466 119.914 -0.111 0.000 3.049 38 V HA 0.962 5.082 4.120 0.000 0.000 0.309 38 V C -0.255 175.791 176.094 -0.081 0.000 1.148 38 V CA 0.392 62.633 62.300 -0.099 0.000 0.990 38 V CB 2.364 34.143 31.823 -0.073 0.000 1.039 38 V HN 1.884 nan 8.190 nan 0.000 0.430 39 G N 3.213 111.966 108.800 -0.078 0.000 2.740 39 G HA2 0.668 4.628 3.960 0.000 0.000 0.296 39 G HA3 0.668 4.628 3.960 0.000 0.000 0.296 39 G C -1.350 173.528 174.900 -0.036 0.000 1.439 39 G CA 0.043 45.111 45.100 -0.054 0.000 1.066 39 G HN 1.645 nan 8.290 nan 0.000 0.527 40 V N -0.337 119.580 119.914 0.006 0.000 2.638 40 V HA 0.833 4.953 4.120 0.000 0.000 0.306 40 V C -0.512 175.636 176.094 0.091 0.000 1.052 40 V CA -1.365 60.967 62.300 0.052 0.000 0.885 40 V CB 1.770 33.685 31.823 0.155 0.000 0.999 40 V HN 0.907 nan 8.190 nan 0.000 0.424 41 K N 3.618 124.084 120.400 0.112 0.000 2.185 41 K HA 0.800 5.120 4.320 0.000 0.000 0.269 41 K C 0.338 177.064 176.600 0.211 0.000 0.987 41 K CA -0.151 56.206 56.287 0.117 0.000 0.865 41 K CB 1.972 34.495 32.500 0.039 0.000 1.090 41 K HN 0.956 nan 8.250 nan 0.000 0.450 42 G N 1.489 110.383 108.800 0.157 0.000 2.531 42 G HA2 0.035 3.995 3.960 0.000 0.000 0.253 42 G HA3 0.035 3.995 3.960 0.000 0.000 0.253 42 G C 0.250 175.227 174.900 0.127 0.000 1.439 42 G CA -0.536 44.645 45.100 0.134 0.000 1.056 42 G HN 0.735 nan 8.290 nan 0.000 0.555 43 K N -0.167 120.294 120.400 0.101 0.000 2.314 43 K HA 0.015 4.335 4.320 0.000 0.000 0.198 43 K C 0.370 177.050 176.600 0.134 0.000 1.045 43 K CA 0.996 57.340 56.287 0.096 0.000 0.988 43 K CB 0.004 32.539 32.500 0.059 0.000 0.783 43 K HN 0.587 nan 8.250 nan 0.000 0.484 44 N N 0.279 119.074 118.700 0.158 0.000 2.595 44 N HA 0.086 4.826 4.740 0.000 0.000 0.291 44 N C -0.844 174.829 175.510 0.273 0.000 1.706 44 N CA -0.278 52.886 53.050 0.190 0.000 0.867 44 N CB -0.450 38.082 38.487 0.076 0.000 1.414 44 N HN 0.239 nan 8.380 nan 0.000 0.492 45 C N -2.420 117.118 119.300 0.398 0.000 3.045 45 C HA 0.696 5.156 4.460 0.000 0.000 0.338 45 C C -1.579 173.551 174.990 0.233 0.000 1.267 45 C CA -0.730 58.541 59.018 0.421 0.000 1.177 45 C CB 0.998 28.872 27.740 0.222 0.000 1.380 45 C HN -0.003 nan 8.230 nan 0.000 0.469 46 V N 1.037 121.049 119.914 0.162 0.000 2.789 46 V HA 0.820 4.940 4.120 0.000 0.000 0.311 46 V C -0.419 175.708 176.094 0.055 0.000 1.073 46 V CA -0.488 61.840 62.300 0.047 0.000 0.921 46 V CB 1.656 33.440 31.823 -0.066 0.000 1.009 46 V HN 0.961 nan 8.190 nan 0.000 0.426 47 V N 5.084 125.019 119.914 0.035 0.000 2.540 47 V HA 0.523 4.643 4.120 0.000 0.000 0.302 47 V C -0.464 175.624 176.094 -0.010 0.000 1.035 47 V CA -0.520 61.788 62.300 0.014 0.000 0.873 47 V CB 1.865 33.691 31.823 0.006 0.000 0.992 47 V HN 0.659 nan 8.190 nan 0.000 0.428 48 L N 4.437 125.647 121.223 -0.021 0.000 2.294 48 L HA 0.743 5.083 4.340 0.000 0.000 0.283 48 L C 0.589 177.427 176.870 -0.053 0.000 1.015 48 L CA -0.232 54.586 54.840 -0.037 0.000 0.831 48 L CB 1.601 43.641 42.059 -0.030 0.000 1.217 48 L HN 0.798 nan 8.230 nan 0.000 0.420 49 G N 2.288 111.049 108.800 -0.065 0.000 2.416 49 G HA2 0.621 4.581 3.960 0.000 0.000 0.329 49 G HA3 0.621 4.581 3.960 0.000 0.000 0.329 49 G C -0.952 173.893 174.900 -0.093 0.000 1.173 49 G CA -0.233 44.820 45.100 -0.078 0.000 0.929 49 G HN 0.621 nan 8.290 nan 0.000 0.475 50 C N 0.660 119.902 119.300 -0.096 0.000 2.994 50 C HA 0.745 5.205 4.460 0.000 0.000 0.304 50 C C -0.086 174.843 174.990 -0.102 0.000 1.273 50 C CA -0.951 57.997 59.018 -0.117 0.000 1.537 50 C CB 1.750 29.409 27.740 -0.136 0.000 2.001 50 C HN 0.947 nan 8.230 nan 0.000 0.471 51 E N 0.879 121.015 120.200 -0.108 0.000 2.202 51 E HA 0.692 5.042 4.350 0.000 0.000 0.272 51 E C -1.003 175.547 176.600 -0.083 0.000 0.951 51 E CA -0.670 55.677 56.400 -0.087 0.000 0.813 51 E CB 1.132 30.782 29.700 -0.084 0.000 1.151 51 E HN 0.537 nan 8.360 nan 0.000 0.398 52 R N 1.951 122.414 120.500 -0.063 0.000 2.407 52 R HA 0.373 4.713 4.340 0.000 0.000 0.303 52 R C 0.250 176.523 176.300 -0.044 0.000 0.981 52 R CA -0.857 55.212 56.100 -0.052 0.000 0.905 52 R CB 1.676 31.953 30.300 -0.039 0.000 1.099 52 R HN 0.472 nan 8.270 nan 0.000 0.459 53 R N 0.361 120.838 120.500 -0.039 0.000 2.747 53 R HA 0.147 4.487 4.340 0.000 0.000 0.278 53 R C -0.069 176.216 176.300 -0.024 0.000 1.153 53 R CA 0.259 56.340 56.100 -0.031 0.000 1.206 53 R CB 0.588 30.872 30.300 -0.026 0.000 1.161 53 R HN 0.549 nan 8.270 nan 0.000 0.589 54 S N -1.128 114.561 115.700 -0.020 0.000 3.088 54 S HA 0.047 4.517 4.470 0.000 0.000 0.249 54 S C 0.462 175.055 174.600 -0.013 0.000 0.877 54 S CA -0.347 57.843 58.200 -0.016 0.000 1.184 54 S CB 0.847 64.037 63.200 -0.017 0.000 1.170 54 S HN 0.663 nan 8.310 nan 0.000 0.603 55 T N 2.268 116.815 114.554 -0.012 0.000 2.881 55 T HA 0.078 4.428 4.350 0.000 0.000 0.270 55 T C 0.167 174.862 174.700 -0.008 0.000 1.068 55 T CA 1.076 63.170 62.100 -0.010 0.000 1.131 55 T CB -0.021 68.842 68.868 -0.009 0.000 0.871 55 T HN 0.155 nan 8.240 nan 0.000 0.479 56 L N 0.921 122.140 121.223 -0.007 0.000 2.543 56 L HA 0.534 4.874 4.340 0.000 0.000 0.265 56 L C -0.711 176.156 176.870 -0.005 0.000 0.945 56 L CA -0.853 53.984 54.840 -0.005 0.000 0.869 56 L CB 2.067 44.124 42.059 -0.003 0.000 1.294 56 L HN -0.158 nan 8.230 nan 0.000 0.405 57 K N 4.107 124.504 120.400 -0.005 0.000 2.541 57 K HA 0.649 4.969 4.320 0.000 0.000 0.250 57 K C -0.777 175.821 176.600 -0.003 0.000 0.950 57 K CA -0.403 55.881 56.287 -0.005 0.000 0.805 57 K CB 1.860 34.356 32.500 -0.006 0.000 1.166 57 K HN 0.490 nan 8.250 nan 0.000 0.430 58 L N 2.940 124.161 121.223 -0.002 0.000 3.859 58 L HA 0.031 4.371 4.340 0.000 0.000 0.524 58 L C -0.808 176.062 176.870 -0.000 0.000 0.786 58 L CA 0.407 55.246 54.840 -0.001 0.000 1.941 58 L CB -0.567 41.491 42.059 -0.001 0.000 1.526 58 L HN 0.667 nan 8.230 nan 0.000 0.444 59 Q N 0.035 119.835 119.800 -0.000 0.000 2.471 59 Q HA 0.304 4.644 4.340 0.000 0.000 0.223 59 Q C -0.394 175.607 176.000 0.002 0.000 1.045 59 Q CA -0.053 55.751 55.803 0.001 0.000 0.956 59 Q CB 0.797 29.536 28.738 0.001 0.000 1.249 59 Q HN 0.173 nan 8.270 nan 0.000 0.549 60 D N 0.763 121.165 120.400 0.003 0.000 2.454 60 D HA 0.063 4.703 4.640 0.000 0.000 0.225 60 D C -0.289 176.014 176.300 0.005 0.000 1.081 60 D CA -0.407 53.595 54.000 0.004 0.000 0.864 60 D CB 0.752 41.555 40.800 0.005 0.000 1.040 60 D HN 0.507 nan 8.370 nan 0.000 0.517 61 T N 2.441 116.997 114.554 0.004 0.000 4.036 61 T HA -0.028 4.322 4.350 0.000 0.000 0.251 61 T C 2.143 176.846 174.700 0.006 0.000 0.981 61 T CA -0.084 62.018 62.100 0.004 0.000 0.945 61 T CB -1.367 67.502 68.868 0.002 0.000 1.186 61 T HN 0.648 nan 8.240 nan 0.000 0.658 62 I N -1.502 119.073 120.570 0.009 0.000 2.489 62 I HA -0.287 3.883 4.170 0.000 0.000 0.259 62 I C 0.716 176.841 176.117 0.013 0.000 0.985 62 I CA 1.183 62.489 61.300 0.011 0.000 1.381 62 I CB -2.235 35.770 38.000 0.009 0.000 1.045 62 I HN 0.179 nan 8.210 nan 0.000 0.457 63 T N 5.283 119.844 114.554 0.012 0.000 2.871 63 T HA 0.150 4.500 4.350 0.000 0.000 0.296 63 T C -1.819 172.894 174.700 0.021 0.000 0.998 63 T CA -0.510 61.599 62.100 0.016 0.000 1.162 63 T CB 0.089 68.965 68.868 0.013 0.000 0.947 63 T HN 0.397 nan 8.240 nan 0.000 0.536 64 P HA 0.051 nan 4.420 nan 0.000 0.261 64 P C 0.006 177.333 177.300 0.046 0.000 1.183 64 P CA -0.177 62.947 63.100 0.040 0.000 0.761 64 P CB 0.362 32.092 31.700 0.049 0.000 0.785 65 S N 2.442 118.167 115.700 0.042 0.000 2.645 65 S HA 0.269 4.739 4.470 0.000 0.000 0.266 65 S C 1.182 175.816 174.600 0.057 0.000 1.258 65 S CA -0.389 57.830 58.200 0.032 0.000 0.990 65 S CB 1.469 64.681 63.200 0.020 0.000 0.967 65 S HN 0.216 nan 8.310 nan 0.000 0.556 66 K N 0.186 120.596 120.400 0.017 0.000 2.067 66 K HA 0.247 4.567 4.320 0.000 0.000 0.203 66 K C 0.068 176.698 176.600 0.049 0.000 1.048 66 K CA 0.595 56.882 56.287 -0.001 0.000 0.954 66 K CB -0.526 31.885 32.500 -0.148 0.000 0.737 66 K HN 0.554 nan 8.250 nan 0.000 0.444 67 V N 2.081 122.004 119.914 0.015 0.000 2.439 67 V HA 0.132 4.252 4.120 0.000 0.000 0.271 67 V C -0.307 175.815 176.094 0.046 0.000 1.040 67 V CA -0.163 62.153 62.300 0.027 0.000 1.002 67 V CB 0.896 32.720 31.823 0.002 0.000 1.000 67 V HN 0.150 nan 8.190 nan 0.000 0.477 68 S N 4.907 120.644 115.700 0.061 0.000 2.501 68 S HA 0.512 4.982 4.470 0.000 0.000 0.301 68 S C -0.297 174.318 174.600 0.025 0.000 1.096 68 S CA -0.996 57.231 58.200 0.046 0.000 1.063 68 S CB 1.520 64.751 63.200 0.052 0.000 1.042 68 S HN 0.656 nan 8.310 nan 0.000 0.494 69 K N 2.129 122.540 120.400 0.018 0.000 2.258 69 K HA 0.336 4.656 4.320 0.000 0.000 0.284 69 K C 0.318 176.918 176.600 -0.001 0.000 1.051 69 K CA -0.521 55.771 56.287 0.008 0.000 0.923 69 K CB 0.632 33.143 32.500 0.019 0.000 1.046 69 K HN 0.415 nan 8.250 nan 0.000 0.474 70 I N 0.830 121.387 120.570 -0.022 0.000 2.731 70 I HA 0.029 4.199 4.170 0.000 0.000 0.260 70 I C 0.645 176.752 176.117 -0.017 0.000 1.138 70 I CA 1.061 62.345 61.300 -0.027 0.000 1.461 70 I CB -0.398 37.572 38.000 -0.049 0.000 1.128 70 I HN 0.662 nan 8.210 nan 0.000 0.438 71 D N -1.168 119.216 120.400 -0.026 0.000 2.664 71 D HA 0.161 4.801 4.640 0.000 0.000 0.292 71 D C 0.863 177.217 176.300 0.091 0.000 1.214 71 D CA 0.204 54.234 54.000 0.050 0.000 0.932 71 D CB 1.516 42.389 40.800 0.122 0.000 1.420 71 D HN -0.084 nan 8.370 nan 0.000 0.471 72 S N -0.322 115.488 115.700 0.184 0.000 2.469 72 S HA -0.190 4.280 4.470 0.000 0.000 0.238 72 S C 1.277 176.010 174.600 0.222 0.000 0.998 72 S CA 1.415 59.713 58.200 0.163 0.000 0.957 72 S CB -0.533 62.741 63.200 0.124 0.000 0.764 72 S HN 0.626 nan 8.310 nan 0.000 0.514 73 H N -0.675 118.426 119.070 0.051 0.000 2.893 73 H HA 0.556 5.112 4.556 0.000 0.000 0.270 73 H C -0.281 175.103 175.328 0.092 0.000 1.095 73 H CA -0.386 55.716 56.048 0.090 0.000 1.186 73 H CB -0.331 29.488 29.762 0.095 0.000 1.562 73 H HN 0.309 nan 8.280 nan 0.000 0.536 74 V N 2.125 121.852 119.914 -0.311 0.000 2.760 74 V HA 0.485 4.605 4.120 0.000 0.000 0.309 74 V C 0.016 176.045 176.094 -0.109 0.000 1.077 74 V CA -0.920 61.225 62.300 -0.259 0.000 0.910 74 V CB 2.116 33.693 31.823 -0.410 0.000 1.008 74 V HN 0.254 nan 8.190 nan 0.000 0.424 75 V N 2.460 122.341 119.914 -0.055 0.000 2.960 75 V HA 0.864 4.984 4.120 0.000 0.000 0.315 75 V C -0.922 175.166 176.094 -0.010 0.000 1.087 75 V CA -0.991 61.297 62.300 -0.019 0.000 0.982 75 V CB 2.178 34.003 31.823 0.003 0.000 1.039 75 V HN 0.842 nan 8.190 nan 0.000 0.437 76 L N 2.607 123.837 121.223 0.012 0.000 2.436 76 L HA 0.855 5.195 4.340 0.000 0.000 0.268 76 L C -0.172 176.746 176.870 0.080 0.000 0.974 76 L CA 0.010 54.869 54.840 0.032 0.000 0.826 76 L CB 2.144 44.213 42.059 0.017 0.000 1.291 76 L HN 1.159 nan 8.230 nan 0.000 0.406 77 S N 2.918 118.665 115.700 0.079 0.000 2.715 77 S HA 0.906 5.376 4.470 0.000 0.000 0.307 77 S C -0.702 173.990 174.600 0.153 0.000 1.119 77 S CA -0.578 57.670 58.200 0.081 0.000 0.937 77 S CB 2.086 65.263 63.200 -0.039 0.000 1.150 77 S HN 0.740 nan 8.310 nan 0.000 0.521 78 F N -2.205 117.717 119.950 -0.047 0.000 2.817 78 F HA 0.833 5.360 4.527 0.000 0.000 0.317 78 F C -1.414 174.360 175.800 -0.043 0.000 1.168 78 F CA -0.853 57.117 58.000 -0.049 0.000 0.911 78 F CB 1.054 40.026 39.000 -0.047 0.000 1.337 78 F HN 0.580 nan 8.300 nan 0.000 0.464 79 S N 0.386 116.063 115.700 -0.038 0.000 2.547 79 S HA 0.909 5.379 4.470 0.000 0.000 0.281 79 S C -0.158 174.551 174.600 0.181 0.000 1.118 79 S CA -0.146 58.001 58.200 -0.089 0.000 0.947 79 S CB 1.286 64.432 63.200 -0.089 0.000 1.053 79 S HN 1.783 nan 8.310 nan 0.000 0.482 80 G N 1.517 110.428 108.800 0.184 0.000 2.250 80 G HA2 0.026 3.986 3.960 0.000 0.000 0.252 80 G HA3 0.026 3.986 3.960 0.000 0.000 0.252 80 G C -1.682 173.363 174.900 0.241 0.000 1.325 80 G CA -1.149 44.069 45.100 0.195 0.000 1.091 80 G HN 0.690 nan 8.290 nan 0.000 0.476 81 L N 1.763 123.085 121.223 0.165 0.000 2.477 81 L HA 0.186 4.526 4.340 0.000 0.000 0.272 81 L C 1.700 178.632 176.870 0.102 0.000 1.157 81 L CA -0.077 54.832 54.840 0.115 0.000 0.889 81 L CB 0.282 42.376 42.059 0.058 0.000 1.158 81 L HN 0.671 nan 8.230 nan 0.000 0.473 82 N N 2.562 121.346 118.700 0.140 0.000 2.084 82 N HA -0.192 4.548 4.740 0.000 0.000 0.190 82 N C 1.898 177.375 175.510 -0.055 0.000 1.030 82 N CA 1.211 54.318 53.050 0.094 0.000 0.849 82 N CB 0.049 38.628 38.487 0.153 0.000 1.012 82 N HN 0.841 nan 8.380 nan 0.000 0.423 83 A N 1.644 124.456 122.820 -0.013 0.000 1.892 83 A HA -0.228 4.092 4.320 0.000 0.000 0.218 83 A C 1.692 179.249 177.584 -0.045 0.000 1.188 83 A CA 1.925 53.947 52.037 -0.026 0.000 0.631 83 A CB -0.537 18.457 19.000 -0.009 0.000 0.822 83 A HN 0.183 nan 8.150 nan 0.000 0.447 84 D N -0.106 120.275 120.400 -0.032 0.000 2.117 84 D HA -0.137 4.503 4.640 0.000 0.000 0.197 84 D C 2.504 178.779 176.300 -0.042 0.000 0.987 84 D CA 1.883 55.904 54.000 0.036 0.000 0.829 84 D CB -0.484 40.376 40.800 0.101 0.000 0.961 84 D HN 0.593 nan 8.370 nan 0.000 0.460 85 S N 0.667 116.186 115.700 -0.301 0.000 2.387 85 S HA -0.216 4.254 4.470 0.000 0.000 0.230 85 S C 1.942 176.311 174.600 -0.385 0.000 1.035 85 S CA 0.810 58.649 58.200 -0.601 0.000 1.014 85 S CB -0.335 61.875 63.200 -1.649 0.000 0.836 85 S HN 0.176 nan 8.310 nan 0.000 0.466 86 R N 0.455 120.802 120.500 -0.255 0.000 2.103 86 R HA -0.044 4.296 4.340 0.000 0.000 0.242 86 R C 2.218 178.466 176.300 -0.086 0.000 1.142 86 R CA 1.660 57.678 56.100 -0.137 0.000 0.960 86 R CB -0.643 29.613 30.300 -0.073 0.000 0.858 86 R HN 0.437 nan 8.270 nan 0.000 0.439 87 I N 1.022 121.566 120.570 -0.043 0.000 2.286 87 I HA -0.238 3.932 4.170 0.000 0.000 0.248 87 I C 2.351 178.422 176.117 -0.077 0.000 1.115 87 I CA 1.331 62.639 61.300 0.014 0.000 1.392 87 I CB -1.021 37.080 38.000 0.167 0.000 1.065 87 I HN 0.183 nan 8.210 nan 0.000 0.418 88 L N -0.207 120.886 121.223 -0.218 0.000 2.072 88 L HA -0.178 4.162 4.340 0.000 0.000 0.205 88 L C 2.556 179.327 176.870 -0.165 0.000 1.079 88 L CA 0.928 55.575 54.840 -0.321 0.000 0.752 88 L CB -0.425 41.346 42.059 -0.481 0.000 0.906 88 L HN 0.088 nan 8.230 nan 0.000 0.436 89 I N 0.241 120.726 120.570 -0.143 0.000 2.163 89 I HA -0.297 3.873 4.170 0.000 0.000 0.243 89 I C 2.584 178.682 176.117 -0.033 0.000 1.085 89 I CA 1.411 62.663 61.300 -0.079 0.000 1.347 89 I CB -0.386 37.570 38.000 -0.073 0.000 1.044 89 I HN 0.234 nan 8.210 nan 0.000 0.408 90 E N 1.148 121.332 120.200 -0.026 0.000 2.038 90 E HA -0.230 4.120 4.350 0.000 0.000 0.195 90 E C 2.129 178.749 176.600 0.032 0.000 1.000 90 E CA 1.729 58.131 56.400 0.005 0.000 0.803 90 E CB -0.155 29.552 29.700 0.011 0.000 0.750 90 E HN 0.335 nan 8.360 nan 0.000 0.448 91 K N -0.132 120.301 120.400 0.054 0.000 2.063 91 K HA -0.138 4.182 4.320 0.000 0.000 0.208 91 K C 2.175 178.897 176.600 0.204 0.000 1.048 91 K CA 1.204 57.580 56.287 0.148 0.000 0.928 91 K CB -0.259 32.339 32.500 0.164 0.000 0.713 91 K HN 0.225 nan 8.250 nan 0.000 0.442 92 A N 1.554 124.465 122.820 0.153 0.000 1.898 92 A HA -0.145 4.175 4.320 0.000 0.000 0.216 92 A C 2.090 179.677 177.584 0.005 0.000 1.181 92 A CA 1.167 53.272 52.037 0.114 0.000 0.620 92 A CB -0.332 18.707 19.000 0.065 0.000 0.819 92 A HN 0.198 nan 8.150 nan 0.000 0.442 93 R N -0.794 119.710 120.500 0.006 0.000 2.096 93 R HA -0.063 4.277 4.340 0.000 0.000 0.235 93 R C 2.022 178.315 176.300 -0.011 0.000 1.127 93 R CA 1.381 57.479 56.100 -0.004 0.000 0.968 93 R CB -0.470 29.831 30.300 0.003 0.000 0.861 93 R HN 0.376 nan 8.270 nan 0.000 0.440 94 V N 0.935 120.844 119.914 -0.008 0.000 2.307 94 V HA -0.217 3.903 4.120 0.000 0.000 0.245 94 V C 2.205 178.264 176.094 -0.058 0.000 1.045 94 V CA 1.989 64.281 62.300 -0.014 0.000 1.024 94 V CB -0.366 31.463 31.823 0.010 0.000 0.651 94 V HN 0.284 nan 8.190 nan 0.000 0.449 95 E N 0.782 120.896 120.200 -0.143 0.000 2.204 95 E HA -0.158 4.192 4.350 0.000 0.000 0.195 95 E C 1.996 178.526 176.600 -0.117 0.000 0.990 95 E CA 1.511 57.747 56.400 -0.273 0.000 0.821 95 E CB -0.358 28.828 29.700 -0.858 0.000 0.750 95 E HN 0.535 nan 8.360 nan 0.000 0.477 96 A N 0.225 123.003 122.820 -0.071 0.000 1.897 96 A HA -0.150 4.170 4.320 0.000 0.000 0.215 96 A C 2.099 179.690 177.584 0.012 0.000 1.181 96 A CA 1.334 53.358 52.037 -0.022 0.000 0.620 96 A CB -0.387 18.608 19.000 -0.008 0.000 0.821 96 A HN 0.206 nan 8.150 nan 0.000 0.443 97 Q N -0.338 119.464 119.800 0.003 0.000 2.083 97 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 97 Q C 2.462 178.468 176.000 0.009 0.000 0.969 97 Q CA 1.615 57.425 55.803 0.010 0.000 0.838 97 Q CB -0.906 27.835 28.738 0.004 0.000 0.900 97 Q HN 0.628 nan 8.270 nan 0.000 0.436 98 S N 0.274 115.972 115.700 -0.004 0.000 2.370 98 S HA -0.221 4.249 4.470 0.000 0.000 0.226 98 S C 1.928 176.521 174.600 -0.011 0.000 1.033 98 S CA 1.380 59.573 58.200 -0.013 0.000 1.011 98 S CB -0.287 62.897 63.200 -0.027 0.000 0.852 98 S HN 0.473 nan 8.310 nan 0.000 0.457 99 H N 1.177 120.184 119.070 -0.105 0.000 2.387 99 H HA 0.033 4.589 4.556 0.000 0.000 0.299 99 H C 2.264 177.518 175.328 -0.124 0.000 1.090 99 H CA 1.803 57.759 56.048 -0.154 0.000 1.332 99 H CB -0.127 29.482 29.762 -0.255 0.000 1.386 99 H HN 0.428 nan 8.280 nan 0.000 0.516 100 R N -0.318 120.248 120.500 0.109 0.000 2.092 100 R HA -0.092 4.248 4.340 0.000 0.000 0.231 100 R C 2.467 178.762 176.300 -0.007 0.000 1.119 100 R CA 1.013 57.149 56.100 0.060 0.000 0.970 100 R CB -0.197 30.124 30.300 0.036 0.000 0.864 100 R HN 0.177 nan 8.270 nan 0.000 0.440 101 L N 0.722 121.934 121.223 -0.020 0.000 2.141 101 L HA -0.106 4.234 4.340 0.000 0.000 0.209 101 L C 2.040 178.876 176.870 -0.057 0.000 1.094 101 L CA 2.123 56.944 54.840 -0.032 0.000 0.763 101 L CB -0.386 41.659 42.059 -0.024 0.000 0.908 101 L HN 0.294 nan 8.230 nan 0.000 0.437 102 T N -5.170 109.325 114.554 -0.097 0.000 3.034 102 T HA 0.096 4.446 4.350 0.000 0.000 0.248 102 T C 1.528 176.134 174.700 -0.156 0.000 1.040 102 T CA 0.114 62.143 62.100 -0.118 0.000 1.107 102 T CB -0.146 68.646 68.868 -0.126 0.000 0.932 102 T HN 0.110 nan 8.240 nan 0.000 0.474 103 L N 0.847 121.926 121.223 -0.240 0.000 2.554 103 L HA 0.391 4.731 4.340 0.000 0.000 0.225 103 L C 0.721 177.524 176.870 -0.113 0.000 1.104 103 L CA 0.837 55.534 54.840 -0.238 0.000 0.866 103 L CB -1.258 40.515 42.059 -0.476 0.000 1.047 103 L HN 0.484 nan 8.230 nan 0.000 0.468 104 E N 1.253 121.407 120.200 -0.077 0.000 2.320 104 E HA -0.230 4.120 4.350 0.000 0.000 0.234 104 E C -0.455 176.136 176.600 -0.015 0.000 1.183 104 E CA 0.537 56.916 56.400 -0.036 0.000 0.713 104 E CB -0.740 28.939 29.700 -0.036 0.000 1.226 104 E HN 0.333 nan 8.360 nan 0.000 0.382 105 D N -0.887 119.524 120.400 0.019 0.000 2.746 105 D HA 0.145 4.785 4.640 0.000 0.000 0.211 105 D C -2.752 173.590 176.300 0.070 0.000 1.242 105 D CA -1.204 52.813 54.000 0.029 0.000 0.790 105 D CB 1.410 42.230 40.800 0.034 0.000 1.744 105 D HN -0.219 nan 8.370 nan 0.000 0.520 106 P HA 0.104 nan 4.420 nan 0.000 0.270 106 P C 0.274 177.462 177.300 -0.187 0.000 1.223 106 P CA -0.494 62.550 63.100 -0.093 0.000 0.785 106 P CB 0.428 31.967 31.700 -0.268 0.000 0.923 107 V N -0.869 118.876 119.914 -0.283 0.000 3.096 107 V HA 0.284 4.404 4.120 0.000 0.000 0.306 107 V C 0.750 176.818 176.094 -0.043 0.000 1.088 107 V CA -0.155 61.846 62.300 -0.500 0.000 1.129 107 V CB -0.493 31.095 31.823 -0.393 0.000 1.014 107 V HN 0.771 nan 8.190 nan 0.000 0.486 108 T N 0.491 115.007 114.554 -0.063 0.000 2.847 108 T HA 0.425 4.775 4.350 0.000 0.000 0.279 108 T C 1.002 175.738 174.700 0.060 0.000 0.984 108 T CA -0.065 62.075 62.100 0.067 0.000 0.988 108 T CB 1.385 70.300 68.868 0.078 0.000 1.040 108 T HN 0.558 nan 8.240 nan 0.000 0.528 109 V N 0.686 120.639 119.914 0.064 0.000 2.548 109 V HA -0.076 4.044 4.120 0.000 0.000 0.249 109 V C 2.869 178.888 176.094 -0.124 0.000 1.055 109 V CA 1.758 64.066 62.300 0.014 0.000 1.065 109 V CB -0.944 30.943 31.823 0.107 0.000 0.681 109 V HN 0.981 nan 8.190 nan 0.000 0.462 110 E N -0.105 119.994 120.200 -0.169 0.000 2.072 110 E HA -0.240 4.110 4.350 0.000 0.000 0.191 110 E C 2.161 178.601 176.600 -0.267 0.000 0.985 110 E CA 1.501 57.619 56.400 -0.471 0.000 0.801 110 E CB -0.201 29.369 29.700 -0.216 0.000 0.750 110 E HN 0.698 nan 8.360 nan 0.000 0.452 111 Y N 1.296 121.490 120.300 -0.178 0.000 2.097 111 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 111 Y C 2.353 178.166 175.900 -0.145 0.000 1.152 111 Y CA 1.662 59.686 58.100 -0.126 0.000 1.136 111 Y CB -0.437 37.966 38.460 -0.095 0.000 0.975 111 Y HN 0.053 nan 8.280 nan 0.000 0.498 112 L N -0.082 121.186 121.223 0.075 0.000 2.127 112 L HA -0.228 4.112 4.340 0.000 0.000 0.211 112 L C 1.925 178.713 176.870 -0.137 0.000 1.089 112 L CA 2.591 57.438 54.840 0.012 0.000 0.757 112 L CB -1.223 40.832 42.059 -0.007 0.000 0.899 112 L HN 0.403 nan 8.230 nan 0.000 0.434 113 T N -0.703 113.686 114.554 -0.275 0.000 2.770 113 T HA -0.188 4.162 4.350 0.000 0.000 0.263 113 T C 1.891 176.204 174.700 -0.644 0.000 1.039 113 T CA 1.393 63.257 62.100 -0.393 0.000 1.142 113 T CB -0.142 68.445 68.868 -0.468 0.000 0.868 113 T HN 0.333 nan 8.240 nan 0.000 0.435 114 R N -0.228 119.806 120.500 -0.776 0.000 2.105 114 R HA -0.166 4.174 4.340 0.000 0.000 0.239 114 R C 2.245 178.226 176.300 -0.531 0.000 1.135 114 R CA 1.385 56.971 56.100 -0.857 0.000 0.967 114 R CB -0.502 29.474 30.300 -0.541 0.000 0.861 114 R HN 0.466 nan 8.270 nan 0.000 0.442 115 Y N 0.544 120.514 120.300 -0.549 0.000 2.089 115 Y HA -0.204 4.346 4.550 0.000 0.000 0.282 115 Y C 2.023 177.747 175.900 -0.293 0.000 1.139 115 Y CA 1.877 59.741 58.100 -0.393 0.000 1.123 115 Y CB -0.589 37.673 38.460 -0.330 0.000 0.980 115 Y HN -0.123 nan 8.280 nan 0.000 0.493 116 V N 0.863 120.559 119.914 -0.362 0.000 2.282 116 V HA -0.393 3.727 4.120 0.000 0.000 0.249 116 V C 2.729 178.565 176.094 -0.429 0.000 1.057 116 V CA 2.126 64.176 62.300 -0.417 0.000 1.032 116 V CB -1.814 29.856 31.823 -0.255 0.000 0.645 116 V HN 0.592 nan 8.190 nan 0.000 0.447 117 A N 0.466 123.059 122.820 -0.379 0.000 1.908 117 A HA -0.148 4.172 4.320 0.000 0.000 0.218 117 A C 2.426 179.879 177.584 -0.219 0.000 1.181 117 A CA 2.143 54.021 52.037 -0.265 0.000 0.627 117 A CB -1.282 17.541 19.000 -0.296 0.000 0.818 117 A HN 0.564 nan 8.150 nan 0.000 0.445 118 G N -0.622 108.004 108.800 -0.290 0.000 2.418 118 G HA2 -0.115 3.845 3.960 0.000 0.000 0.217 118 G HA3 -0.115 3.845 3.960 0.000 0.000 0.217 118 G C 1.498 176.283 174.900 -0.192 0.000 1.158 118 G CA 1.240 46.214 45.100 -0.211 0.000 0.771 118 G HN 0.344 nan 8.290 nan 0.000 0.545 119 V N 0.461 120.165 119.914 -0.349 0.000 2.407 119 V HA -0.251 3.869 4.120 0.000 0.000 0.248 119 V C 2.869 178.932 176.094 -0.052 0.000 1.055 119 V CA 2.182 64.343 62.300 -0.232 0.000 1.049 119 V CB -0.585 30.960 31.823 -0.464 0.000 0.662 119 V HN 0.424 nan 8.190 nan 0.000 0.455 120 Q N -0.720 118.968 119.800 -0.186 0.000 2.046 120 Q HA -0.226 4.114 4.340 0.000 0.000 0.200 120 Q C 2.478 178.550 176.000 0.120 0.000 0.975 120 Q CA 1.464 57.246 55.803 -0.035 0.000 0.836 120 Q CB -0.285 28.378 28.738 -0.126 0.000 0.896 120 Q HN 0.547 nan 8.270 nan 0.000 0.428 121 Q N 1.334 121.162 119.800 0.047 0.000 2.096 121 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 121 Q C 1.996 178.051 176.000 0.092 0.000 0.982 121 Q CA 1.481 57.320 55.803 0.061 0.000 0.850 121 Q CB -0.165 28.591 28.738 0.031 0.000 0.901 121 Q HN 0.257 nan 8.270 nan 0.000 0.422 122 R N -0.772 119.795 120.500 0.113 0.000 2.091 122 R HA -0.182 4.158 4.340 0.000 0.000 0.238 122 R C 1.704 178.081 176.300 0.128 0.000 1.136 122 R CA 1.551 57.715 56.100 0.106 0.000 0.959 122 R CB -0.264 30.105 30.300 0.115 0.000 0.856 122 R HN 0.285 nan 8.270 nan 0.000 0.437 123 Y N 0.024 120.361 120.300 0.061 0.000 2.632 123 Y HA -0.075 4.475 4.550 0.000 0.000 0.301 123 Y C 2.152 178.048 175.900 -0.006 0.000 1.172 123 Y CA 1.380 59.503 58.100 0.038 0.000 1.328 123 Y CB 0.075 38.586 38.460 0.085 0.000 1.016 123 Y HN 0.247 nan 8.280 nan 0.000 0.529 124 T N -2.951 111.671 114.554 0.114 0.000 3.044 124 T HA -0.007 4.343 4.350 0.000 0.000 0.250 124 T C 0.851 175.524 174.700 -0.046 0.000 1.081 124 T CA 0.181 62.294 62.100 0.021 0.000 1.040 124 T CB -0.037 68.835 68.868 0.006 0.000 0.962 124 T HN 0.461 nan 8.240 nan 0.000 0.506 125 Q N 0.533 120.310 119.800 -0.037 0.000 2.409 125 Q HA 0.540 4.880 4.340 0.000 0.000 0.345 125 Q C -1.236 174.723 176.000 -0.069 0.000 0.847 125 Q CA -0.611 55.154 55.803 -0.063 0.000 1.092 125 Q CB 0.732 29.440 28.738 -0.050 0.000 1.377 125 Q HN 0.144 nan 8.270 nan 0.000 0.399 126 S N 0.084 115.727 115.700 -0.094 0.000 2.557 126 S HA 0.715 5.185 4.470 0.000 0.000 0.291 126 S C 0.010 174.532 174.600 -0.129 0.000 1.116 126 S CA -0.501 57.624 58.200 -0.124 0.000 0.992 126 S CB 1.719 64.803 63.200 -0.194 0.000 1.028 126 S HN 0.565 nan 8.310 nan 0.000 0.484 127 G N 0.505 109.231 108.800 -0.124 0.000 2.554 127 G HA2 0.431 4.391 3.960 0.000 0.000 0.238 127 G HA3 0.431 4.391 3.960 0.000 0.000 0.238 127 G C 1.138 175.955 174.900 -0.138 0.000 1.259 127 G CA 0.270 45.285 45.100 -0.143 0.000 0.843 127 G HN 1.591 nan 8.290 nan 0.000 0.582 128 G N -1.427 107.279 108.800 -0.156 0.000 2.168 128 G HA2 0.025 3.985 3.960 0.000 0.000 0.263 128 G HA3 0.025 3.985 3.960 0.000 0.000 0.263 128 G C 0.372 175.344 174.900 0.120 0.000 0.977 128 G CA 1.158 46.278 45.100 0.033 0.000 0.659 128 G HN 2.192 nan 8.290 nan 0.000 0.533 129 V N -2.656 117.259 119.914 0.001 0.000 2.925 129 V HA 0.943 5.063 4.120 0.000 0.000 0.311 129 V C -0.078 176.015 176.094 -0.000 0.000 1.104 129 V CA -0.788 61.498 62.300 -0.022 0.000 0.954 129 V CB 1.743 33.459 31.823 -0.178 0.000 1.022 129 V HN 0.918 nan 8.190 nan 0.000 0.427 130 R N 2.669 123.177 120.500 0.013 0.000 2.643 130 R HA 0.817 5.157 4.340 0.000 0.000 0.272 130 R C -2.798 173.502 176.300 -0.001 0.000 0.995 130 R CA -1.789 54.316 56.100 0.008 0.000 1.032 130 R CB 1.027 31.328 30.300 0.002 0.000 1.126 130 R HN 0.502 nan 8.270 nan 0.000 0.505 131 P HA 0.040 nan 4.420 nan 0.000 0.272 131 P C -0.982 176.277 177.300 -0.067 0.000 1.240 131 P CA -0.195 62.929 63.100 0.039 0.000 0.791 131 P CB 0.292 32.033 31.700 0.068 0.000 0.978 132 F N 0.049 119.966 119.950 -0.056 0.000 2.495 132 F HA 0.285 4.812 4.527 0.000 0.000 0.365 132 F C 1.794 177.568 175.800 -0.044 0.000 1.090 132 F CA 0.449 58.386 58.000 -0.105 0.000 1.235 132 F CB -0.017 38.865 39.000 -0.196 0.000 1.119 132 F HN 0.280 nan 8.300 nan 0.000 0.562 133 G N 3.308 112.178 108.800 0.116 0.000 3.574 133 G HA2 0.422 4.382 3.960 0.000 0.000 0.262 133 G HA3 0.422 4.382 3.960 0.000 0.000 0.262 133 G C -0.686 174.284 174.900 0.116 0.000 1.231 133 G CA -0.043 45.116 45.100 0.098 0.000 1.608 133 G HN 0.406 nan 8.290 nan 0.000 0.628 134 V N -0.596 119.395 119.914 0.128 0.000 2.925 134 V HA 0.717 4.837 4.120 0.000 0.000 0.311 134 V C -0.409 175.732 176.094 0.079 0.000 1.104 134 V CA -0.836 61.531 62.300 0.113 0.000 0.954 134 V CB 2.251 34.094 31.823 0.033 0.000 1.022 134 V HN 0.189 nan 8.190 nan 0.000 0.427 135 S N 1.446 117.206 115.700 0.100 0.000 2.538 135 S HA 0.843 5.313 4.470 0.000 0.000 0.288 135 S C -0.435 174.210 174.600 0.075 0.000 1.108 135 S CA -0.234 57.998 58.200 0.054 0.000 0.971 135 S CB 1.735 64.952 63.200 0.029 0.000 1.041 135 S HN 1.132 nan 8.310 nan 0.000 0.483 136 T N 1.746 116.323 114.554 0.037 0.000 2.916 136 T HA 0.757 5.107 4.350 0.000 0.000 0.292 136 T C -1.085 173.626 174.700 0.018 0.000 1.064 136 T CA -0.828 61.303 62.100 0.051 0.000 1.011 136 T CB 0.918 69.804 68.868 0.029 0.000 1.152 136 T HN 0.447 nan 8.240 nan 0.000 0.510 137 L N 1.956 123.189 121.223 0.017 0.000 2.349 137 L HA 0.615 4.955 4.340 0.000 0.000 0.278 137 L C -0.885 176.002 176.870 0.028 0.000 0.996 137 L CA -0.956 53.885 54.840 0.002 0.000 0.825 137 L CB 1.640 43.672 42.059 -0.046 0.000 1.243 137 L HN 0.624 nan 8.230 nan 0.000 0.412 138 I N 2.908 123.515 120.570 0.061 0.000 2.465 138 I HA 0.771 4.941 4.170 0.000 0.000 0.291 138 I C -0.224 175.935 176.117 0.070 0.000 1.014 138 I CA -0.352 60.980 61.300 0.053 0.000 1.093 138 I CB 2.092 40.120 38.000 0.047 0.000 1.267 138 I HN 0.656 nan 8.210 nan 0.000 0.431 139 A N 4.071 126.899 122.820 0.014 0.000 2.587 139 A HA 1.021 5.341 4.320 0.000 0.000 0.293 139 A C -0.422 177.121 177.584 -0.068 0.000 1.087 139 A CA -0.168 51.855 52.037 -0.024 0.000 0.692 139 A CB 1.996 20.967 19.000 -0.048 0.000 1.291 139 A HN 0.965 nan 8.150 nan 0.000 0.407 140 G N -0.865 107.841 108.800 -0.157 0.000 2.344 140 G HA2 0.515 4.475 3.960 0.000 0.000 0.282 140 G HA3 0.515 4.475 3.960 0.000 0.000 0.282 140 G C -1.965 172.740 174.900 -0.325 0.000 1.281 140 G CA -0.593 44.426 45.100 -0.135 0.000 0.877 140 G HN 0.851 nan 8.290 nan 0.000 0.494 141 F N 1.246 121.267 119.950 0.118 0.000 2.518 141 F HA 0.429 4.956 4.527 0.000 0.000 0.323 141 F C -0.291 175.630 175.800 0.202 0.000 1.129 141 F CA -0.675 57.408 58.000 0.138 0.000 0.920 141 F CB 2.148 41.212 39.000 0.108 0.000 1.160 141 F HN 0.203 nan 8.300 nan 0.000 0.440 142 D N 4.206 124.784 120.400 0.298 0.000 2.449 142 D HA 0.055 4.695 4.640 0.000 0.000 0.236 142 D C -2.052 174.352 176.300 0.174 0.000 1.149 142 D CA -1.179 52.957 54.000 0.226 0.000 0.878 142 D CB 0.502 41.396 40.800 0.156 0.000 1.198 142 D HN 0.224 nan 8.370 nan 0.000 0.446 143 P HA -0.059 nan 4.420 nan 0.000 0.191 143 P C -0.592 176.717 177.300 0.016 0.000 1.337 143 P CA 1.000 64.082 63.100 -0.030 0.000 0.945 143 P CB -0.035 31.612 31.700 -0.089 0.000 1.664 144 D N -0.288 120.159 120.400 0.079 0.000 6.588 144 D HA -0.115 4.525 4.640 0.000 0.000 0.295 144 D C -1.150 175.244 176.300 0.157 0.000 2.143 144 D CA -0.227 53.844 54.000 0.119 0.000 1.663 144 D CB -0.656 40.238 40.800 0.155 0.000 1.101 144 D HN 0.232 nan 8.370 nan 0.000 0.951 145 E N -0.407 120.002 120.200 0.349 0.000 6.659 145 E HA -0.165 4.185 4.350 0.000 0.000 0.432 145 E C -2.514 174.239 176.600 0.256 0.000 0.432 145 E CA 0.308 56.881 56.400 0.287 0.000 0.837 145 E CB -0.098 29.697 29.700 0.158 0.000 0.863 145 E HN 0.278 nan 8.360 nan 0.000 0.345 146 P HA 0.116 nan 4.420 nan 0.000 0.271 146 P C -0.966 176.154 177.300 -0.301 0.000 1.216 146 P CA 0.155 62.983 63.100 -0.453 0.000 0.776 146 P CB 0.755 32.361 31.700 -0.157 0.000 0.881 147 K N 2.499 122.661 120.400 -0.397 0.000 2.378 147 K HA 0.588 4.908 4.320 0.000 0.000 0.252 147 K C -0.815 175.693 176.600 -0.154 0.000 0.931 147 K CA -0.953 55.228 56.287 -0.177 0.000 0.794 147 K CB 2.144 34.644 32.500 0.000 0.000 1.181 147 K HN 0.390 nan 8.250 nan 0.000 0.425 148 L N 2.951 124.054 121.223 -0.199 0.000 2.476 148 L HA 0.475 4.815 4.340 0.000 0.000 0.269 148 L C -1.917 174.825 176.870 -0.214 0.000 0.965 148 L CA -0.432 54.337 54.840 -0.119 0.000 0.845 148 L CB 1.130 43.138 42.059 -0.085 0.000 1.259 148 L HN 0.548 nan 8.230 nan 0.000 0.403 149 Y N 2.452 122.807 120.300 0.092 0.000 2.602 149 Y HA 0.719 5.269 4.550 0.000 0.000 0.342 149 Y C -0.416 175.568 175.900 0.139 0.000 1.029 149 Y CA -0.495 57.709 58.100 0.174 0.000 1.080 149 Y CB 2.030 40.580 38.460 0.151 0.000 1.284 149 Y HN 0.584 nan 8.280 nan 0.000 0.485 150 Q N 1.341 121.375 119.800 0.390 0.000 2.315 150 Q HA 0.544 4.884 4.340 0.000 0.000 0.273 150 Q C -1.568 174.573 176.000 0.236 0.000 1.053 150 Q CA -0.708 55.207 55.803 0.186 0.000 0.817 150 Q CB 2.458 31.178 28.738 -0.031 0.000 1.326 150 Q HN 0.868 nan 8.270 nan 0.000 0.423 151 T N 0.055 114.684 114.554 0.124 0.000 2.916 151 T HA 0.763 5.113 4.350 0.000 0.000 0.292 151 T C -0.689 174.045 174.700 0.057 0.000 1.055 151 T CA -0.682 61.485 62.100 0.111 0.000 1.009 151 T CB 1.970 70.851 68.868 0.021 0.000 1.118 151 T HN 0.669 nan 8.240 nan 0.000 0.497 152 E N 0.431 120.666 120.200 0.058 0.000 2.429 152 E HA 0.431 4.781 4.350 0.000 0.000 0.276 152 E C -2.634 173.990 176.600 0.040 0.000 0.953 152 E CA -2.523 53.904 56.400 0.043 0.000 0.787 152 E CB 1.316 31.046 29.700 0.051 0.000 1.307 152 E HN 0.204 nan 8.360 nan 0.000 0.458 153 P HA -0.323 nan 4.420 nan 0.000 0.219 153 P C 1.462 178.802 177.300 0.067 0.000 1.153 153 P CA 2.466 65.610 63.100 0.074 0.000 0.865 153 P CB 0.033 31.780 31.700 0.078 0.000 0.788 154 S N -2.325 113.405 115.700 0.049 0.000 2.447 154 S HA 0.066 4.536 4.470 0.000 0.000 0.233 154 S C 1.755 176.385 174.600 0.049 0.000 1.006 154 S CA 1.085 59.309 58.200 0.040 0.000 0.957 154 S CB -1.188 62.031 63.200 0.032 0.000 0.773 154 S HN 0.329 nan 8.310 nan 0.000 0.507 155 G N 0.514 109.347 108.800 0.055 0.000 2.179 155 G HA2 -0.168 3.792 3.960 0.000 0.000 0.220 155 G HA3 -0.168 3.792 3.960 0.000 0.000 0.220 155 G C -0.016 174.961 174.900 0.128 0.000 0.990 155 G CA -0.045 45.089 45.100 0.055 0.000 0.646 155 G HN 0.548 nan 8.290 nan 0.000 0.517 156 I N 1.065 121.714 120.570 0.131 0.000 2.532 156 I HA 0.604 4.774 4.170 0.000 0.000 0.292 156 I C 0.593 176.864 176.117 0.256 0.000 1.014 156 I CA -0.956 60.440 61.300 0.161 0.000 1.340 156 I CB 0.907 38.959 38.000 0.085 0.000 1.422 156 I HN 0.320 nan 8.210 nan 0.000 0.528 157 Y N 3.275 123.619 120.300 0.074 0.000 2.655 157 Y HA 0.824 5.374 4.550 0.000 0.000 0.336 157 Y C -0.743 175.269 175.900 0.186 0.000 1.154 157 Y CA -1.250 56.928 58.100 0.131 0.000 1.055 157 Y CB 1.217 39.726 38.460 0.082 0.000 1.295 157 Y HN 0.612 nan 8.280 nan 0.000 0.465 158 S N -0.336 115.541 115.700 0.295 0.000 2.656 158 S HA 0.596 5.066 4.470 0.000 0.000 0.265 158 S C -1.385 173.402 174.600 0.311 0.000 1.110 158 S CA -0.630 57.670 58.200 0.167 0.000 0.821 158 S CB 0.537 63.711 63.200 -0.043 0.000 1.099 158 S HN 1.528 nan 8.310 nan 0.000 0.471 159 S N -0.433 115.205 115.700 -0.103 0.000 2.608 159 S HA 0.864 5.334 4.470 0.000 0.000 0.291 159 S C -1.414 172.934 174.600 -0.419 0.000 1.146 159 S CA -0.628 57.315 58.200 -0.428 0.000 1.043 159 S CB 0.265 62.936 63.200 -0.883 0.000 1.037 159 S HN 0.749 nan 8.310 nan 0.000 0.520 160 W N -0.046 121.079 121.300 -0.292 0.000 2.962 160 W HA 0.570 5.230 4.660 -0.000 0.000 0.341 160 W C 1.057 177.422 176.519 -0.256 0.000 1.155 160 W CA -0.834 56.376 57.345 -0.225 0.000 1.165 160 W CB 1.558 30.910 29.460 -0.180 0.000 1.435 160 W HN 0.663 nan 8.180 nan 0.000 0.546 161 S N 0.813 116.460 115.700 -0.088 0.000 2.406 161 S HA 0.433 4.903 4.470 0.000 0.000 0.224 161 S C 0.314 174.667 174.600 -0.411 0.000 1.030 161 S CA 0.840 58.870 58.200 -0.282 0.000 0.958 161 S CB 0.072 62.989 63.200 -0.471 0.000 0.811 161 S HN 0.493 nan 8.310 nan 0.000 0.489 162 A N 0.542 123.185 122.820 -0.294 0.000 2.594 162 A HA 0.758 5.078 4.320 0.000 0.000 0.296 162 A C -1.325 176.219 177.584 -0.066 0.000 1.061 162 A CA -0.558 51.351 52.037 -0.214 0.000 0.689 162 A CB 1.618 20.403 19.000 -0.357 0.000 1.280 162 A HN 0.072 nan 8.150 nan 0.000 0.406 163 Q N -0.123 119.590 119.800 -0.145 0.000 2.575 163 Q HA 0.780 5.120 4.340 0.000 0.000 0.290 163 Q C -1.159 174.677 176.000 -0.275 0.000 0.963 163 Q CA 0.168 55.769 55.803 -0.335 0.000 0.783 163 Q CB 2.044 30.329 28.738 -0.755 0.000 1.467 163 Q HN 1.419 nan 8.270 nan 0.000 0.402 164 T N 1.838 116.205 114.554 -0.312 0.000 2.923 164 T HA 0.806 5.156 4.350 0.000 0.000 0.311 164 T C -1.353 173.214 174.700 -0.221 0.000 1.183 164 T CA -0.395 61.579 62.100 -0.210 0.000 1.020 164 T CB 0.539 69.330 68.868 -0.129 0.000 1.165 164 T HN 0.679 nan 8.240 nan 0.000 0.482 165 I N 0.531 120.998 120.570 -0.171 0.000 2.969 165 I HA 0.949 5.119 4.170 0.000 0.000 0.307 165 I C 0.286 176.338 176.117 -0.108 0.000 1.149 165 I CA -0.718 60.498 61.300 -0.139 0.000 1.008 165 I CB 1.789 39.713 38.000 -0.127 0.000 1.232 165 I HN 1.119 nan 8.210 nan 0.000 0.435 166 G N 3.119 111.871 108.800 -0.079 0.000 2.466 166 G HA2 -0.054 3.906 3.960 0.000 0.000 0.316 166 G HA3 -0.054 3.906 3.960 0.000 0.000 0.316 166 G C -0.708 174.159 174.900 -0.055 0.000 1.270 166 G CA -0.435 44.623 45.100 -0.068 0.000 0.982 166 G HN 1.217 nan 8.290 nan 0.000 0.506 167 R N 0.190 120.660 120.500 -0.051 0.000 2.590 167 R HA 0.469 4.809 4.340 0.000 0.000 0.274 167 R C 0.720 176.994 176.300 -0.044 0.000 1.061 167 R CA 0.564 56.640 56.100 -0.040 0.000 1.081 167 R CB -0.194 30.084 30.300 -0.037 0.000 0.984 167 R HN 1.038 nan 8.270 nan 0.000 0.448 168 N N -0.008 118.671 118.700 -0.034 0.000 2.753 168 N HA -0.275 4.465 4.740 0.000 0.000 0.251 168 N C 0.472 175.961 175.510 -0.036 0.000 1.097 168 N CA 0.993 54.025 53.050 -0.031 0.000 0.786 168 N CB -0.808 37.658 38.487 -0.035 0.000 1.137 168 N HN 0.864 nan 8.380 nan 0.000 0.566 169 S N -0.565 115.109 115.700 -0.044 0.000 2.423 169 S HA -0.113 4.357 4.470 0.000 0.000 0.231 169 S C 1.705 176.284 174.600 -0.035 0.000 1.014 169 S CA 1.037 59.204 58.200 -0.055 0.000 0.965 169 S CB 0.039 63.193 63.200 -0.077 0.000 0.785 169 S HN 0.240 nan 8.310 nan 0.000 0.495 170 K N 1.578 121.966 120.400 -0.020 0.000 2.009 170 K HA -0.027 4.293 4.320 0.000 0.000 0.210 170 K C 2.366 178.975 176.600 0.014 0.000 1.049 170 K CA 2.149 58.435 56.287 -0.001 0.000 0.929 170 K CB -1.236 31.266 32.500 0.004 0.000 0.714 170 K HN 0.464 nan 8.250 nan 0.000 0.440 171 T N 0.054 114.615 114.554 0.012 0.000 2.595 171 T HA -0.175 4.175 4.350 0.000 0.000 0.264 171 T C 1.743 176.476 174.700 0.055 0.000 1.058 171 T CA 1.709 63.826 62.100 0.028 0.000 1.166 171 T CB -0.592 68.282 68.868 0.009 0.000 0.863 171 T HN 0.123 nan 8.240 nan 0.000 0.415 172 V N 1.550 121.479 119.914 0.025 0.000 2.720 172 V HA -0.125 3.995 4.120 0.000 0.000 0.256 172 V C 2.488 178.644 176.094 0.103 0.000 1.082 172 V CA 1.985 64.312 62.300 0.046 0.000 1.101 172 V CB -0.573 31.234 31.823 -0.027 0.000 0.693 172 V HN 0.366 nan 8.190 nan 0.000 0.479 173 R N -0.583 119.949 120.500 0.054 0.000 2.073 173 R HA -0.146 4.194 4.340 0.000 0.000 0.229 173 R C 2.236 178.590 176.300 0.091 0.000 1.120 173 R CA 1.736 57.866 56.100 0.050 0.000 0.967 173 R CB -0.183 30.123 30.300 0.010 0.000 0.862 173 R HN 0.518 nan 8.270 nan 0.000 0.436 174 E N 0.174 120.430 120.200 0.094 0.000 2.038 174 E HA -0.208 4.142 4.350 0.000 0.000 0.195 174 E C 1.480 178.147 176.600 0.112 0.000 1.000 174 E CA 1.564 58.018 56.400 0.089 0.000 0.803 174 E CB -0.440 29.309 29.700 0.081 0.000 0.750 174 E HN 0.324 nan 8.360 nan 0.000 0.448 175 F N 0.777 120.740 119.950 0.021 0.000 2.063 175 F HA -0.253 4.274 4.527 0.000 0.000 0.298 175 F C 1.842 177.671 175.800 0.048 0.000 1.109 175 F CA 1.648 59.665 58.000 0.029 0.000 1.212 175 F CB -0.319 38.693 39.000 0.020 0.000 0.973 175 F HN 0.002 nan 8.300 nan 0.000 0.480 176 L N 0.006 121.349 121.223 0.199 0.000 2.083 176 L HA -0.204 4.136 4.340 0.000 0.000 0.209 176 L C 2.378 179.276 176.870 0.047 0.000 1.083 176 L CA 1.619 56.529 54.840 0.117 0.000 0.752 176 L CB -0.821 41.332 42.059 0.157 0.000 0.899 176 L HN 0.241 nan 8.230 nan 0.000 0.433 177 E N 0.672 120.897 120.200 0.042 0.000 2.150 177 E HA -0.172 4.178 4.350 0.000 0.000 0.193 177 E C 1.131 177.732 176.600 0.003 0.000 0.985 177 E CA 0.866 57.291 56.400 0.040 0.000 0.814 177 E CB 0.050 29.778 29.700 0.047 0.000 0.752 177 E HN 0.463 nan 8.360 nan 0.000 0.466 178 K N 0.009 120.372 120.400 -0.062 0.000 2.981 178 K HA 0.214 4.534 4.320 0.000 0.000 0.213 178 K C 0.166 176.642 176.600 -0.207 0.000 1.154 178 K CA -0.058 56.172 56.287 -0.095 0.000 1.111 178 K CB 0.463 32.918 32.500 -0.075 0.000 0.975 178 K HN -0.092 nan 8.250 nan 0.000 0.462 179 N N -0.185 118.392 118.700 -0.206 0.000 1.899 179 N HA 0.022 4.762 4.740 0.000 0.000 0.223 179 N C -1.335 174.119 175.510 -0.094 0.000 1.411 179 N CA -0.117 52.758 53.050 -0.291 0.000 0.737 179 N CB 0.534 38.548 38.487 -0.788 0.000 1.100 179 N HN 0.241 nan 8.380 nan 0.000 0.527 183 P HA 0.021 nan 4.420 nan 0.000 0.227 183 P C 0.735 178.038 177.300 0.004 0.000 1.036 183 P CA 0.769 63.845 63.100 -0.040 0.000 1.080 183 P CB -0.422 31.284 31.700 0.011 0.000 1.046 184 A N 2.436 125.254 122.820 -0.003 0.000 2.272 184 A HA -0.040 4.280 4.320 0.000 0.000 0.213 184 A C 0.896 178.499 177.584 0.031 0.000 1.183 184 A CA 1.266 53.312 52.037 0.015 0.000 0.719 184 A CB -0.378 18.625 19.000 0.005 0.000 0.771 184 A HN 0.402 nan 8.150 nan 0.000 0.484 185 T N -2.322 112.257 114.554 0.041 0.000 2.903 185 T HA 0.343 4.693 4.350 0.000 0.000 0.299 185 T C 1.104 175.847 174.700 0.071 0.000 1.093 185 T CA -0.350 61.782 62.100 0.053 0.000 1.002 185 T CB 1.955 70.854 68.868 0.051 0.000 1.127 185 T HN -0.131 nan 8.240 nan 0.000 0.488 186 V N 1.448 121.407 119.914 0.075 0.000 2.343 186 V HA -0.140 3.980 4.120 0.000 0.000 0.247 186 V C 2.504 178.661 176.094 0.105 0.000 1.051 186 V CA 1.931 64.281 62.300 0.083 0.000 1.036 186 V CB -0.450 31.419 31.823 0.076 0.000 0.654 186 V HN 0.937 nan 8.190 nan 0.000 0.451 187 E N 0.677 120.958 120.200 0.134 0.000 2.031 187 E HA -0.266 4.084 4.350 0.000 0.000 0.193 187 E C 2.207 178.950 176.600 0.238 0.000 0.994 187 E CA 1.615 58.152 56.400 0.229 0.000 0.800 187 E CB -0.062 29.734 29.700 0.161 0.000 0.752 187 E HN 0.886 nan 8.360 nan 0.000 0.447 188 E N -0.273 120.012 120.200 0.141 0.000 2.478 188 E HA -0.112 4.238 4.350 0.000 0.000 0.198 188 E C 2.024 178.688 176.600 0.107 0.000 1.046 188 E CA 0.652 57.124 56.400 0.121 0.000 0.870 188 E CB -0.149 29.592 29.700 0.068 0.000 0.818 188 E HN 0.189 nan 8.360 nan 0.000 0.527 189 C N -0.026 119.332 119.300 0.096 0.000 2.519 189 C HA 0.108 4.568 4.460 0.000 0.000 0.281 189 C C 2.454 177.476 174.990 0.055 0.000 1.331 189 C CA 0.210 59.278 59.018 0.083 0.000 1.725 189 C CB -0.540 27.250 27.740 0.083 0.000 2.079 189 C HN 0.383 nan 8.230 nan 0.000 0.496 190 V N 1.608 121.525 119.914 0.005 0.000 2.626 190 V HA -0.171 3.949 4.120 0.000 0.000 0.252 190 V C 2.563 178.543 176.094 -0.191 0.000 1.067 190 V CA 2.184 64.386 62.300 -0.163 0.000 1.081 190 V CB -0.845 30.751 31.823 -0.379 0.000 0.686 190 V HN 0.613 nan 8.190 nan 0.000 0.468 191 K N 0.125 120.555 120.400 0.049 0.000 2.031 191 K HA -0.150 4.170 4.320 0.000 0.000 0.205 191 K C 2.183 178.865 176.600 0.136 0.000 1.049 191 K CA 1.300 57.709 56.287 0.203 0.000 0.939 191 K CB -0.197 32.504 32.500 0.335 0.000 0.717 191 K HN 0.342 nan 8.250 nan 0.000 0.438 192 L N 1.639 122.948 121.223 0.143 0.000 2.127 192 L HA -0.146 4.194 4.340 0.000 0.000 0.211 192 L C 1.911 178.892 176.870 0.185 0.000 1.089 192 L CA 1.944 56.905 54.840 0.202 0.000 0.757 192 L CB -0.764 41.407 42.059 0.187 0.000 0.899 192 L HN 0.193 nan 8.230 nan 0.000 0.434 193 T N -1.273 113.332 114.554 0.085 0.000 2.737 193 T HA -0.128 4.222 4.350 0.000 0.000 0.265 193 T C 1.939 176.615 174.700 -0.039 0.000 1.038 193 T CA 1.622 63.737 62.100 0.025 0.000 1.144 193 T CB -0.290 68.564 68.868 -0.023 0.000 0.866 193 T HN 0.212 nan 8.240 nan 0.000 0.434 194 V N 1.460 121.340 119.914 -0.056 0.000 2.343 194 V HA -0.163 3.957 4.120 0.000 0.000 0.247 194 V C 2.586 178.618 176.094 -0.104 0.000 1.051 194 V CA 1.572 63.828 62.300 -0.074 0.000 1.036 194 V CB -0.612 31.185 31.823 -0.042 0.000 0.654 194 V HN 0.360 nan 8.190 nan 0.000 0.451 195 R N 0.931 121.385 120.500 -0.078 0.000 2.091 195 R HA -0.168 4.172 4.340 0.000 0.000 0.238 195 R C 2.618 178.502 176.300 -0.694 0.000 1.136 195 R CA 1.846 57.821 56.100 -0.207 0.000 0.959 195 R CB -0.549 29.790 30.300 0.064 0.000 0.856 195 R HN 0.717 nan 8.270 nan 0.000 0.437 196 S N 0.437 115.736 115.700 -0.668 0.000 2.423 196 S HA -0.059 4.411 4.470 0.000 0.000 0.231 196 S C 1.945 176.299 174.600 -0.410 0.000 1.014 196 S CA 0.782 58.506 58.200 -0.793 0.000 0.965 196 S CB -0.196 62.935 63.200 -0.116 0.000 0.785 196 S HN 0.239 nan 8.310 nan 0.000 0.495 197 L N 0.305 121.371 121.223 -0.262 0.000 2.270 197 L HA 0.235 4.575 4.340 0.000 0.000 0.210 197 L C 2.252 179.021 176.870 -0.168 0.000 1.104 197 L CA 0.493 55.228 54.840 -0.175 0.000 0.804 197 L CB -0.296 41.688 42.059 -0.124 0.000 0.937 197 L HN 0.313 nan 8.230 nan 0.000 0.450 198 L N -0.604 120.501 121.223 -0.197 0.000 2.291 198 L HA -0.116 4.224 4.340 0.000 0.000 0.214 198 L C 2.311 179.090 176.870 -0.150 0.000 1.120 198 L CA 0.511 55.263 54.840 -0.146 0.000 0.799 198 L CB -0.351 41.634 42.059 -0.124 0.000 0.925 198 L HN 0.251 nan 8.230 nan 0.000 0.446 199 E N -0.241 119.825 120.200 -0.222 0.000 2.338 199 E HA -0.115 4.235 4.350 0.000 0.000 0.197 199 E C 1.859 178.400 176.600 -0.099 0.000 1.007 199 E CA 0.991 57.293 56.400 -0.164 0.000 0.849 199 E CB 0.235 29.808 29.700 -0.212 0.000 0.774 199 E HN 0.383 nan 8.360 nan 0.000 0.506 200 V N -0.786 119.066 119.914 -0.103 0.000 3.350 200 V HA -0.021 4.099 4.120 0.000 0.000 0.246 200 V C 2.082 178.137 176.094 -0.065 0.000 1.363 200 V CA 0.208 62.465 62.300 -0.072 0.000 1.162 200 V CB 0.598 32.378 31.823 -0.071 0.000 0.947 200 V HN -0.043 nan 8.190 nan 0.000 0.454 201 V N -0.362 119.508 119.914 -0.074 0.000 2.407 201 V HA -0.114 4.006 4.120 0.000 0.000 0.248 201 V C 0.801 176.867 176.094 -0.048 0.000 1.055 201 V CA 1.196 63.459 62.300 -0.061 0.000 1.049 201 V CB -0.609 31.175 31.823 -0.065 0.000 0.662 201 V HN 0.778 nan 8.190 nan 0.000 0.455 202 Q N 0.191 119.963 119.800 -0.048 0.000 2.401 202 Q HA -0.147 4.193 4.340 0.000 0.000 0.344 202 Q C 0.317 176.299 176.000 -0.030 0.000 1.395 202 Q CA 1.022 56.804 55.803 -0.035 0.000 0.889 202 Q CB -2.325 26.396 28.738 -0.029 0.000 1.081 202 Q HN 0.710 nan 8.270 nan 0.000 0.325 207 A N 1.638 124.451 122.820 -0.011 0.000 1.865 207 A HA -0.032 4.288 4.320 0.000 0.000 0.217 207 A C 2.176 179.755 177.584 -0.008 0.000 1.191 207 A CA 2.324 54.358 52.037 -0.005 0.000 0.623 207 A CB -0.140 18.860 19.000 0.001 0.000 0.826 207 A HN 0.873 nan 8.150 nan 0.000 0.444 208 K N -0.606 119.788 120.400 -0.010 0.000 2.444 208 K HA 0.127 4.447 4.320 0.000 0.000 0.193 208 K C 0.468 177.057 176.600 -0.019 0.000 1.024 208 K CA 0.912 57.191 56.287 -0.012 0.000 1.077 208 K CB -0.043 32.452 32.500 -0.009 0.000 0.833 208 K HN 0.326 nan 8.250 nan 0.000 0.517 209 N N 0.692 119.378 118.700 -0.024 0.000 2.235 209 N HA 0.187 4.927 4.740 0.000 0.000 0.209 209 N C -0.723 174.762 175.510 -0.042 0.000 1.122 209 N CA 0.140 53.170 53.050 -0.032 0.000 0.845 209 N CB 0.721 39.189 38.487 -0.033 0.000 1.004 209 N HN 0.238 nan 8.380 nan 0.000 0.499 210 I N 1.356 121.903 120.570 -0.039 0.000 2.534 210 I HA 0.186 4.356 4.170 0.000 0.000 0.288 210 I C -0.977 175.113 176.117 -0.046 0.000 1.077 210 I CA -0.633 60.638 61.300 -0.048 0.000 1.051 210 I CB 2.251 40.222 38.000 -0.049 0.000 1.234 210 I HN -0.007 nan 8.210 nan 0.000 0.425 211 E N 6.608 126.775 120.200 -0.055 0.000 2.256 211 E HA 0.722 5.072 4.350 0.000 0.000 0.268 211 E C -1.563 175.000 176.600 -0.063 0.000 0.877 211 E CA -0.820 55.549 56.400 -0.051 0.000 0.757 211 E CB 2.968 32.642 29.700 -0.042 0.000 1.183 211 E HN 0.271 nan 8.360 nan 0.000 0.418 212 I N 1.673 122.203 120.570 -0.067 0.000 2.569 212 I HA 0.354 4.524 4.170 0.000 0.000 0.296 212 I C -0.476 175.609 176.117 -0.054 0.000 1.028 212 I CA -0.299 60.954 61.300 -0.078 0.000 1.082 212 I CB 2.510 40.433 38.000 -0.128 0.000 1.264 212 I HN 0.570 nan 8.210 nan 0.000 0.429 213 T N 4.767 119.297 114.554 -0.040 0.000 2.848 213 T HA 0.609 4.959 4.350 0.000 0.000 0.285 213 T C -0.799 173.899 174.700 -0.003 0.000 0.995 213 T CA -0.456 61.635 62.100 -0.015 0.000 0.970 213 T CB 1.509 70.374 68.868 -0.005 0.000 0.976 213 T HN 0.181 nan 8.240 nan 0.000 0.441 214 V N 3.673 123.595 119.914 0.013 0.000 2.435 214 V HA 0.624 4.744 4.120 0.000 0.000 0.290 214 V C -0.193 175.944 176.094 0.073 0.000 1.030 214 V CA -0.738 61.584 62.300 0.038 0.000 0.881 214 V CB 1.742 33.586 31.823 0.034 0.000 0.983 214 V HN 0.630 nan 8.190 nan 0.000 0.445 215 V N 6.355 126.340 119.914 0.118 0.000 2.407 215 V HA 0.588 4.708 4.120 0.000 0.000 0.291 215 V C -0.273 176.027 176.094 0.343 0.000 1.018 215 V CA -0.407 62.007 62.300 0.191 0.000 0.842 215 V CB 1.438 33.366 31.823 0.174 0.000 0.996 215 V HN 0.964 nan 8.190 nan 0.000 0.426 216 K N 6.122 126.657 120.400 0.223 0.000 2.258 216 K HA 0.640 4.960 4.320 0.000 0.000 0.236 216 K C -2.723 173.669 176.600 -0.347 0.000 1.008 216 K CA -2.042 54.256 56.287 0.018 0.000 0.869 216 K CB 1.719 34.188 32.500 -0.052 0.000 1.171 216 K HN 0.378 nan 8.250 nan 0.000 0.447 217 P HA -0.051 nan 4.420 nan 0.000 0.269 217 P C -1.195 175.925 177.300 -0.300 0.000 1.217 217 P CA 0.492 63.011 63.100 -0.968 0.000 0.783 217 P CB 0.225 31.406 31.700 -0.865 0.000 0.898 218 D N 0.604 120.923 120.400 -0.134 0.000 2.760 218 D HA -0.142 4.498 4.640 0.000 0.000 0.244 218 D C -0.361 175.942 176.300 0.005 0.000 1.123 218 D CA 1.290 55.263 54.000 -0.045 0.000 0.719 218 D CB -2.316 38.444 40.800 -0.067 0.000 1.045 218 D HN 0.381 nan 8.370 nan 0.000 0.426 219 S N -1.354 114.394 115.700 0.081 0.000 3.533 219 S HA -0.270 4.200 4.470 0.000 0.000 0.347 219 S C 0.119 174.759 174.600 0.068 0.000 1.101 219 S CA 0.980 59.244 58.200 0.105 0.000 1.009 219 S CB -0.594 62.653 63.200 0.077 0.000 0.916 219 S HN 0.606 nan 8.310 nan 0.000 0.496 220 D N 1.207 121.637 120.400 0.050 0.000 2.479 220 D HA 0.538 5.178 4.640 0.000 0.000 0.218 220 D C -0.154 176.183 176.300 0.062 0.000 1.131 220 D CA -0.106 53.914 54.000 0.033 0.000 0.916 220 D CB 0.028 40.825 40.800 -0.005 0.000 1.022 220 D HN 0.448 nan 8.370 nan 0.000 0.515 221 I N 2.652 123.259 120.570 0.061 0.000 2.509 221 I HA 0.507 4.677 4.170 0.000 0.000 0.293 221 I C -0.632 175.511 176.117 0.044 0.000 1.020 221 I CA -1.147 60.191 61.300 0.063 0.000 1.088 221 I CB 2.326 40.366 38.000 0.066 0.000 1.267 221 I HN 0.021 nan 8.210 nan 0.000 0.430 222 V N 4.758 124.696 119.914 0.039 0.000 3.077 222 V HA 0.828 4.948 4.120 0.000 0.000 0.299 222 V C -1.421 174.685 176.094 0.020 0.000 1.276 222 V CA -0.257 62.060 62.300 0.028 0.000 0.993 222 V CB 2.134 33.973 31.823 0.027 0.000 1.076 222 V HN 0.839 nan 8.190 nan 0.000 0.434 223 A N 5.635 128.464 122.820 0.014 0.000 2.330 223 A HA 0.884 5.204 4.320 0.000 0.000 0.327 223 A C -1.018 176.569 177.584 0.005 0.000 1.155 223 A CA -0.590 51.450 52.037 0.005 0.000 0.803 223 A CB 1.156 20.158 19.000 0.003 0.000 1.208 223 A HN 0.889 nan 8.150 nan 0.000 0.477 224 L N 1.561 122.782 121.223 -0.004 0.000 2.453 224 L HA 0.409 4.749 4.340 0.000 0.000 0.261 224 L C 1.237 178.111 176.870 0.007 0.000 1.179 224 L CA 0.601 55.444 54.840 0.005 0.000 0.813 224 L CB 0.896 42.950 42.059 -0.008 0.000 1.110 224 L HN 0.814 nan 8.230 nan 0.000 0.466 225 S N -0.790 114.921 115.700 0.019 0.000 2.651 225 S HA 0.390 4.860 4.470 0.000 0.000 0.291 225 S C 1.116 175.728 174.600 0.021 0.000 1.141 225 S CA -0.254 57.956 58.200 0.017 0.000 1.027 225 S CB 1.311 64.523 63.200 0.019 0.000 1.043 225 S HN 0.544 nan 8.310 nan 0.000 0.530 226 S N 1.849 117.558 115.700 0.015 0.000 2.425 226 S HA -0.302 4.168 4.470 0.000 0.000 0.256 226 S C 1.662 176.279 174.600 0.029 0.000 1.101 226 S CA 2.391 60.601 58.200 0.016 0.000 1.188 226 S CB -0.995 62.211 63.200 0.011 0.000 1.085 226 S HN 0.884 nan 8.310 nan 0.000 0.439 227 E N 1.314 121.532 120.200 0.031 0.000 2.021 227 E HA -0.170 4.180 4.350 0.000 0.000 0.200 227 E C 2.157 178.796 176.600 0.066 0.000 1.015 227 E CA 1.571 57.994 56.400 0.038 0.000 0.824 227 E CB -0.490 29.228 29.700 0.030 0.000 0.762 227 E HN 0.635 nan 8.360 nan 0.000 0.454 228 E N 0.299 120.546 120.200 0.077 0.000 2.108 228 E HA -0.259 4.091 4.350 0.000 0.000 0.203 228 E C 2.214 178.955 176.600 0.235 0.000 1.022 228 E CA 1.577 58.058 56.400 0.136 0.000 0.823 228 E CB -0.443 29.327 29.700 0.117 0.000 0.744 228 E HN 0.317 nan 8.360 nan 0.000 0.456 229 I N 0.936 121.591 120.570 0.142 0.000 2.193 229 I HA -0.222 3.948 4.170 0.000 0.000 0.240 229 I C 2.361 178.572 176.117 0.157 0.000 1.084 229 I CA 0.968 62.343 61.300 0.126 0.000 1.365 229 I CB -0.403 37.611 38.000 0.022 0.000 1.064 229 I HN 0.056 nan 8.210 nan 0.000 0.410 230 N N 0.960 119.714 118.700 0.090 0.000 2.247 230 N HA -0.249 4.491 4.740 0.000 0.000 0.189 230 N C 1.840 177.393 175.510 0.071 0.000 1.009 230 N CA 1.537 54.625 53.050 0.064 0.000 0.872 230 N CB -0.051 38.459 38.487 0.038 0.000 0.980 230 N HN 0.397 nan 8.380 nan 0.000 0.436 231 Q N -1.850 118.003 119.800 0.088 0.000 2.172 231 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 231 Q C 1.314 177.317 176.000 0.005 0.000 0.964 231 Q CA 0.964 56.783 55.803 0.027 0.000 0.855 231 Q CB -0.065 28.667 28.738 -0.009 0.000 0.918 231 Q HN 0.548 nan 8.270 nan 0.000 0.444 232 Y N -0.114 120.187 120.300 0.001 0.000 2.220 232 Y HA -0.198 4.352 4.550 0.000 0.000 0.291 232 Y C 2.302 178.202 175.900 -0.001 0.000 1.129 232 Y CA 0.879 58.981 58.100 0.004 0.000 1.161 232 Y CB -0.130 38.333 38.460 0.005 0.000 0.997 232 Y HN -0.108 nan 8.280 nan 0.000 0.522 233 V N -0.855 119.153 119.914 0.158 0.000 2.287 233 V HA -0.338 3.782 4.120 0.000 0.000 0.248 233 V C 2.187 178.308 176.094 0.046 0.000 1.053 233 V CA 2.356 64.702 62.300 0.077 0.000 1.027 233 V CB -1.287 30.564 31.823 0.046 0.000 0.646 233 V HN 0.407 nan 8.190 nan 0.000 0.447 234 T N -0.488 114.086 114.554 0.033 0.000 2.580 234 T HA -0.351 3.999 4.350 0.000 0.000 0.265 234 T C 1.940 176.641 174.700 0.002 0.000 1.063 234 T CA 2.170 64.276 62.100 0.010 0.000 1.170 234 T CB -0.391 68.477 68.868 -0.000 0.000 0.863 234 T HN 0.539 nan 8.240 nan 0.000 0.418 235 Q N 0.049 119.839 119.800 -0.015 0.000 2.297 235 Q HA -0.092 4.248 4.340 0.000 0.000 0.208 235 Q C 2.136 178.137 176.000 0.003 0.000 0.981 235 Q CA 1.099 56.886 55.803 -0.026 0.000 0.876 235 Q CB -0.263 28.430 28.738 -0.075 0.000 0.921 235 Q HN 0.595 nan 8.270 nan 0.000 0.446 236 I N -0.158 120.428 120.570 0.026 0.000 2.400 236 I HA -0.163 4.007 4.170 0.000 0.000 0.248 236 I C 1.823 177.957 176.117 0.029 0.000 1.109 236 I CA 0.736 62.060 61.300 0.040 0.000 1.425 236 I CB -0.112 37.924 38.000 0.059 0.000 1.094 236 I HN 0.163 nan 8.210 nan 0.000 0.425 237 E N 0.657 120.869 120.200 0.020 0.000 2.268 237 E HA -0.234 4.116 4.350 0.000 0.000 0.195 237 E C 2.091 178.699 176.600 0.012 0.000 0.995 237 E CA 0.874 57.282 56.400 0.014 0.000 0.836 237 E CB 0.003 29.709 29.700 0.009 0.000 0.763 237 E HN 0.564 nan 8.360 nan 0.000 0.491 238 Q N 0.349 120.155 119.800 0.010 0.000 2.083 238 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 238 Q C 1.944 177.951 176.000 0.011 0.000 0.969 238 Q CA 0.706 56.513 55.803 0.007 0.000 0.838 238 Q CB 0.125 28.864 28.738 0.001 0.000 0.900 238 Q HN 0.180 nan 8.270 nan 0.000 0.436 239 E N 1.337 121.547 120.200 0.016 0.000 2.130 239 E HA -0.210 4.140 4.350 0.000 0.000 0.196 239 E C 1.672 178.286 176.600 0.024 0.000 0.998 239 E CA 1.296 57.709 56.400 0.022 0.000 0.806 239 E CB -0.066 29.654 29.700 0.034 0.000 0.738 239 E HN 0.384 nan 8.360 nan 0.000 0.459 240 K N 0.681 121.096 120.400 0.025 0.000 1.991 240 K HA -0.070 4.250 4.320 0.000 0.000 0.207 240 K C 2.381 178.991 176.600 0.017 0.000 1.045 240 K CA 0.934 57.236 56.287 0.025 0.000 0.937 240 K CB -0.218 32.297 32.500 0.024 0.000 0.720 240 K HN 0.067 nan 8.250 nan 0.000 0.438 241 Q N 1.283 121.091 119.800 0.013 0.000 2.152 241 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 241 Q C 0.526 176.531 176.000 0.008 0.000 0.985 241 Q CA 1.247 57.056 55.803 0.009 0.000 0.863 241 Q CB -0.095 28.647 28.738 0.007 0.000 0.904 241 Q HN 0.345 nan 8.270 nan 0.000 0.422 242 E N 1.003 121.208 120.200 0.009 0.000 2.651 242 E HA -0.015 4.335 4.350 0.000 0.000 0.236 242 E C -0.076 176.530 176.600 0.009 0.000 1.422 242 E CA -0.024 56.381 56.400 0.007 0.000 1.534 242 E CB -0.086 29.618 29.700 0.007 0.000 1.381 242 E HN 0.187 nan 8.360 nan 0.000 0.435 243 Q N 0.000 119.806 119.800 0.009 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 28.746 28.738 0.013 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481