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 1nip_1_B DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.500 177.584 -0.140 0.000 1.274 1 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.061 0.000 0.831 2 M N 1.827 121.357 119.600 -0.117 0.000 2.069 2 M HA 0.465 4.955 4.480 0.017 0.000 0.349 2 M C -0.212 176.019 176.300 -0.115 0.000 1.194 2 M CA -0.238 54.961 55.300 -0.168 0.000 1.081 2 M CB 0.223 32.764 32.600 -0.099 0.000 1.500 2 M HN 0.470 nan 8.290 nan 0.000 0.438 3 R N 3.696 124.088 120.500 -0.180 0.000 2.298 3 R HA 0.201 4.552 4.340 0.017 0.000 0.310 3 R C -0.550 175.805 176.300 0.091 0.000 1.068 3 R CA -0.141 56.000 56.100 0.068 0.000 0.957 3 R CB 0.815 31.341 30.300 0.376 0.000 1.003 3 R HN 0.662 nan 8.270 nan 0.000 0.454 4 Q N 2.907 122.748 119.800 0.068 0.000 2.569 4 Q HA 0.213 4.563 4.340 0.017 0.000 0.226 4 Q C -1.016 175.020 176.000 0.061 0.000 1.136 4 Q CA -0.319 55.506 55.803 0.037 0.000 0.947 4 Q CB 0.931 29.750 28.738 0.136 0.000 1.218 4 Q HN 0.608 nan 8.270 nan 0.000 0.547 5 C N 1.713 120.928 119.300 -0.142 0.000 2.376 5 C HA 0.898 5.369 4.460 0.017 0.000 0.335 5 C C 0.169 175.282 174.990 0.204 0.000 1.229 5 C CA -0.465 58.556 59.018 0.005 0.000 1.867 5 C CB 0.848 28.520 27.740 -0.114 0.000 2.319 5 C HN 0.792 nan 8.230 nan 0.000 0.515 6 A N 3.039 126.140 122.820 0.468 0.000 2.449 6 A HA 0.898 5.229 4.320 0.017 0.000 0.302 6 A C -1.073 176.846 177.584 0.557 0.000 1.048 6 A CA -0.364 52.013 52.037 0.567 0.000 0.708 6 A CB 0.616 20.020 19.000 0.673 0.000 1.274 6 A HN 0.644 nan 8.150 nan 0.000 0.410 7 I N 0.838 121.678 120.570 0.451 0.000 2.676 7 I HA 0.599 4.779 4.170 0.017 0.000 0.309 7 I C 0.047 176.390 176.117 0.376 0.000 0.990 7 I CA 0.043 61.562 61.300 0.366 0.000 1.168 7 I CB 0.901 39.003 38.000 0.170 0.000 1.343 7 I HN 0.731 nan 8.210 nan 0.000 0.482 8 Y N 1.518 121.888 120.300 0.116 0.000 2.851 8 Y HA 0.749 5.308 4.550 0.014 0.000 0.227 8 Y C 0.709 176.635 175.900 0.042 0.000 1.808 8 Y CA -0.586 57.560 58.100 0.075 0.000 1.167 8 Y CB -0.368 38.123 38.460 0.052 0.000 1.215 8 Y HN 0.663 nan 8.280 nan 0.000 0.533 9 G N 1.594 110.507 108.800 0.187 0.000 2.777 9 G HA2 -0.145 3.826 3.960 0.017 0.000 0.686 9 G HA3 -0.145 3.826 3.960 0.017 0.000 0.686 9 G C -0.503 174.411 174.900 0.023 0.000 1.177 9 G CA -0.282 44.866 45.100 0.080 0.000 0.775 9 G HN 0.622 nan 8.290 nan 0.000 0.613 10 K N 1.044 121.452 120.400 0.014 0.000 2.188 10 K HA 0.580 4.910 4.320 0.017 0.000 0.246 10 K C 1.057 177.647 176.600 -0.018 0.000 1.026 10 K CA 0.277 56.558 56.287 -0.011 0.000 0.871 10 K CB 0.330 32.832 32.500 0.003 0.000 1.042 10 K HN 1.302 nan 8.250 nan 0.000 0.509 11 G N -1.917 106.869 108.800 -0.025 0.000 2.531 11 G HA2 0.449 4.419 3.960 0.017 0.000 0.313 11 G HA3 0.449 4.419 3.960 0.017 0.000 0.313 11 G C 0.519 175.406 174.900 -0.021 0.000 1.238 11 G CA -0.515 44.571 45.100 -0.024 0.000 0.994 11 G HN 1.089 nan 8.290 nan 0.000 0.493 12 G N -1.105 107.681 108.800 -0.023 0.000 2.179 12 G HA2 -0.279 3.691 3.960 0.017 0.000 0.260 12 G HA3 -0.279 3.691 3.960 0.017 0.000 0.260 12 G C 1.111 175.995 174.900 -0.027 0.000 0.977 12 G CA 0.828 45.914 45.100 -0.023 0.000 0.641 12 G HN 0.539 nan 8.290 nan 0.000 0.533 13 I N -0.028 120.525 120.570 -0.029 0.000 2.339 13 I HA 0.438 4.618 4.170 0.017 0.000 0.245 13 I C 2.374 178.464 176.117 -0.045 0.000 1.096 13 I CA 2.536 63.815 61.300 -0.035 0.000 1.408 13 I CB 0.141 38.123 38.000 -0.031 0.000 1.092 13 I HN 0.934 nan 8.210 nan 0.000 0.423 14 G N -1.148 107.626 108.800 -0.044 0.000 2.613 14 G HA2 -0.170 3.800 3.960 0.017 0.000 0.199 14 G HA3 -0.170 3.800 3.960 0.017 0.000 0.199 14 G C 1.147 176.016 174.900 -0.052 0.000 0.991 14 G CA 0.193 45.263 45.100 -0.050 0.000 0.756 14 G HN 0.042 nan 8.290 nan 0.000 0.515 15 K N 1.032 121.405 120.400 -0.044 0.000 2.127 15 K HA -0.363 3.968 4.320 0.017 0.000 0.222 15 K C 2.808 179.372 176.600 -0.059 0.000 1.034 15 K CA 2.961 59.223 56.287 -0.041 0.000 0.955 15 K CB -0.345 32.137 32.500 -0.030 0.000 0.786 15 K HN 0.623 nan 8.250 nan 0.000 0.465 16 S N -0.162 115.501 115.700 -0.061 0.000 2.338 16 S HA -0.134 4.346 4.470 0.017 0.000 0.218 16 S C 2.060 176.595 174.600 -0.108 0.000 1.032 16 S CA 1.810 59.964 58.200 -0.076 0.000 0.999 16 S CB -1.076 62.085 63.200 -0.064 0.000 0.905 16 S HN 0.375 nan 8.310 nan 0.000 0.439 17 T N 2.483 116.975 114.554 -0.104 0.000 2.620 17 T HA -0.219 4.141 4.350 0.017 0.000 0.267 17 T C 1.975 176.564 174.700 -0.185 0.000 1.044 17 T CA 2.243 64.264 62.100 -0.133 0.000 1.161 17 T CB -1.627 67.182 68.868 -0.099 0.000 0.862 17 T HN 0.538 nan 8.240 nan 0.000 0.438 18 T N 1.866 116.340 114.554 -0.134 0.000 2.555 18 T HA -0.159 4.201 4.350 0.017 0.000 0.264 18 T C 2.297 176.863 174.700 -0.224 0.000 1.083 18 T CA 1.967 63.989 62.100 -0.130 0.000 1.179 18 T CB -1.121 67.710 68.868 -0.062 0.000 0.863 18 T HN 0.433 nan 8.240 nan 0.000 0.412 19 T N 2.439 116.868 114.554 -0.209 0.000 2.792 19 T HA -0.184 4.176 4.350 0.017 0.000 0.268 19 T C 2.060 176.567 174.700 -0.322 0.000 1.059 19 T CA 1.351 63.275 62.100 -0.294 0.000 1.136 19 T CB -0.299 68.440 68.868 -0.214 0.000 0.846 19 T HN 0.512 nan 8.240 nan 0.000 0.489 20 Q N 0.486 120.127 119.800 -0.266 0.000 1.961 20 Q HA -0.014 4.337 4.340 0.017 0.000 0.197 20 Q C 2.436 178.252 176.000 -0.307 0.000 0.977 20 Q CA 0.921 56.572 55.803 -0.253 0.000 0.830 20 Q CB -0.346 28.259 28.738 -0.221 0.000 0.896 20 Q HN 0.338 nan 8.270 nan 0.000 0.437 21 N N 1.460 119.913 118.700 -0.411 0.000 2.096 21 N HA -0.214 4.536 4.740 0.017 0.000 0.195 21 N C 1.722 176.971 175.510 -0.435 0.000 1.017 21 N CA 1.081 53.794 53.050 -0.562 0.000 0.870 21 N CB -0.430 37.354 38.487 -1.171 0.000 1.024 21 N HN 0.191 nan 8.380 nan 0.000 0.434 22 L N -0.178 120.812 121.223 -0.389 0.000 2.079 22 L HA -0.155 4.195 4.340 0.017 0.000 0.210 22 L C 1.898 178.600 176.870 -0.281 0.000 1.081 22 L CA 1.094 55.772 54.840 -0.270 0.000 0.752 22 L CB -0.228 41.650 42.059 -0.302 0.000 0.896 22 L HN -0.020 nan 8.230 nan 0.000 0.433 23 V N 0.263 119.987 119.914 -0.317 0.000 2.223 23 V HA -0.324 3.806 4.120 0.017 0.000 0.244 23 V C 2.829 178.885 176.094 -0.063 0.000 1.045 23 V CA 1.766 63.946 62.300 -0.200 0.000 1.000 23 V CB -1.011 30.727 31.823 -0.142 0.000 0.635 23 V HN 0.649 nan 8.190 nan 0.000 0.445 24 A N -0.083 122.698 122.820 -0.064 0.000 1.997 24 A HA -0.407 3.923 4.320 0.017 0.000 0.226 24 A C 2.328 179.972 177.584 0.100 0.000 1.327 24 A CA 3.329 55.388 52.037 0.037 0.000 0.693 24 A CB -1.185 17.740 19.000 -0.125 0.000 0.832 24 A HN 0.768 nan 8.150 nan 0.000 0.497 25 A N -1.223 121.613 122.820 0.027 0.000 1.828 25 A HA -0.018 4.312 4.320 0.017 0.000 0.215 25 A C 2.004 179.633 177.584 0.075 0.000 1.203 25 A CA 1.745 53.819 52.037 0.062 0.000 0.614 25 A CB -0.889 18.140 19.000 0.049 0.000 0.844 25 A HN 0.827 nan 8.150 nan 0.000 0.445 26 L N -0.670 120.583 121.223 0.051 0.000 2.326 26 L HA -0.302 4.048 4.340 0.017 0.000 0.218 26 L C 2.582 179.541 176.870 0.148 0.000 1.098 26 L CA 2.104 57.005 54.840 0.102 0.000 0.778 26 L CB -0.452 41.648 42.059 0.068 0.000 0.893 26 L HN 0.471 nan 8.230 nan 0.000 0.440 27 A N -1.849 121.044 122.820 0.123 0.000 1.862 27 A HA -0.082 4.248 4.320 0.017 0.000 0.211 27 A C 2.159 179.788 177.584 0.075 0.000 1.220 27 A CA 0.772 52.874 52.037 0.108 0.000 0.616 27 A CB -0.503 18.572 19.000 0.125 0.000 0.878 27 A HN 0.389 nan 8.150 nan 0.000 0.453 28 E N -0.329 119.926 120.200 0.091 0.000 2.187 28 E HA -0.245 4.115 4.350 0.017 0.000 0.199 28 E C 2.024 178.659 176.600 0.058 0.000 1.004 28 E CA 1.515 57.956 56.400 0.068 0.000 0.813 28 E CB -0.297 29.462 29.700 0.100 0.000 0.736 28 E HN 0.638 nan 8.360 nan 0.000 0.468 29 M N -1.510 118.135 119.600 0.074 0.000 2.091 29 M HA -0.114 4.376 4.480 0.017 0.000 0.259 29 M C 1.652 177.988 176.300 0.060 0.000 1.076 29 M CA 1.911 57.255 55.300 0.073 0.000 1.111 29 M CB -0.018 32.640 32.600 0.096 0.000 1.291 29 M HN 0.282 nan 8.290 nan 0.000 0.417 30 G N 0.398 109.238 108.800 0.068 0.000 3.698 30 G HA2 -0.001 3.970 3.960 0.017 0.000 0.222 30 G HA3 -0.001 3.970 3.960 0.017 0.000 0.222 30 G C -0.258 174.673 174.900 0.052 0.000 0.908 30 G CA -0.611 44.517 45.100 0.046 0.000 1.077 30 G HN 0.279 nan 8.290 nan 0.000 0.709 31 K N -0.212 120.243 120.400 0.090 0.000 2.303 31 K HA 0.882 5.212 4.320 0.017 0.000 0.233 31 K C -0.353 176.300 176.600 0.089 0.000 1.046 31 K CA -0.616 55.725 56.287 0.091 0.000 0.895 31 K CB 1.238 33.848 32.500 0.184 0.000 1.220 31 K HN 0.338 nan 8.250 nan 0.000 0.470 32 K N 0.685 121.115 120.400 0.050 0.000 2.376 32 K HA 0.552 4.882 4.320 0.017 0.000 0.257 32 K C -1.150 175.505 176.600 0.092 0.000 0.939 32 K CA -0.850 55.465 56.287 0.047 0.000 0.809 32 K CB 1.816 34.310 32.500 -0.010 0.000 1.121 32 K HN 0.407 nan 8.250 nan 0.000 0.425 33 V N 2.785 122.774 119.914 0.124 0.000 3.040 33 V HA 0.820 4.950 4.120 0.017 0.000 0.312 33 V C -1.171 174.966 176.094 0.072 0.000 1.115 33 V CA -0.989 61.410 62.300 0.163 0.000 0.998 33 V CB 2.143 34.144 31.823 0.296 0.000 1.042 33 V HN 0.961 nan 8.190 nan 0.000 0.433 34 M N 5.915 125.543 119.600 0.047 0.000 2.164 34 M HA 0.489 4.979 4.480 0.017 0.000 0.260 34 M C -1.378 174.910 176.300 -0.022 0.000 0.974 34 M CA -0.536 54.753 55.300 -0.018 0.000 1.020 34 M CB 1.341 33.882 32.600 -0.098 0.000 1.903 34 M HN 0.769 nan 8.290 nan 0.000 0.469 35 I N 4.809 125.393 120.570 0.023 0.000 2.441 35 I HA 0.348 4.528 4.170 0.017 0.000 0.287 35 I C -1.198 174.926 176.117 0.011 0.000 1.049 35 I CA -0.098 61.225 61.300 0.038 0.000 1.381 35 I CB 1.101 39.126 38.000 0.042 0.000 1.409 35 I HN 0.450 nan 8.210 nan 0.000 0.523 36 V N 7.914 127.846 119.914 0.030 0.000 2.220 36 V HA 0.339 4.469 4.120 0.017 0.000 0.265 36 V C 1.061 177.235 176.094 0.134 0.000 1.078 36 V CA -0.415 61.944 62.300 0.098 0.000 0.872 36 V CB 0.485 32.418 31.823 0.183 0.000 1.121 36 V HN 0.978 nan 8.190 nan 0.000 0.460 37 G N 2.470 111.311 108.800 0.068 0.000 2.635 37 G HA2 -0.019 3.951 3.960 0.017 0.000 0.289 37 G HA3 -0.019 3.951 3.960 0.017 0.000 0.289 37 G C 0.757 175.685 174.900 0.045 0.000 0.705 37 G CA -0.118 45.009 45.100 0.045 0.000 2.034 37 G HN 0.779 nan 8.290 nan 0.000 0.519 38 C N 2.004 121.342 119.300 0.063 0.000 2.449 38 C HA 0.130 4.600 4.460 0.017 0.000 0.322 38 C C 0.869 175.873 174.990 0.023 0.000 1.309 38 C CA -0.836 58.202 59.018 0.032 0.000 1.657 38 C CB -1.291 26.464 27.740 0.024 0.000 1.718 38 C HN 0.640 nan 8.230 nan 0.000 0.596 39 D N 1.100 121.513 120.400 0.022 0.000 2.280 39 D HA 0.185 4.835 4.640 0.017 0.000 0.236 39 D C -1.456 174.858 176.300 0.024 0.000 1.082 39 D CA -1.429 52.589 54.000 0.030 0.000 0.834 39 D CB 2.076 42.882 40.800 0.011 0.000 1.100 39 D HN 0.082 nan 8.370 nan 0.000 0.486 40 P HA -0.058 nan 4.420 nan 0.000 0.217 40 P C 1.010 178.321 177.300 0.019 0.000 1.154 40 P CA 0.907 64.024 63.100 0.028 0.000 0.841 40 P CB 0.813 32.542 31.700 0.049 0.000 0.788 41 K N 0.009 120.423 120.400 0.023 0.000 1.984 41 K HA 0.082 4.413 4.320 0.017 0.000 0.209 41 K C 1.474 178.073 176.600 -0.002 0.000 1.046 41 K CA 1.085 57.377 56.287 0.010 0.000 0.934 41 K CB -0.507 31.997 32.500 0.006 0.000 0.717 41 K HN 0.102 nan 8.250 nan 0.000 0.438 42 A N 1.281 124.097 122.820 -0.006 0.000 2.252 42 A HA 0.168 4.499 4.320 0.017 0.000 0.305 42 A C -0.598 176.974 177.584 -0.020 0.000 1.097 42 A CA -0.494 51.532 52.037 -0.017 0.000 0.849 42 A CB 0.547 19.532 19.000 -0.024 0.000 1.142 42 A HN 0.120 nan 8.150 nan 0.000 0.499 43 D N 1.090 121.472 120.400 -0.029 0.000 2.638 43 D HA 0.236 4.886 4.640 0.017 0.000 0.245 43 D C 0.841 177.115 176.300 -0.043 0.000 1.176 43 D CA 0.144 54.124 54.000 -0.033 0.000 0.996 43 D CB 0.401 41.180 40.800 -0.035 0.000 1.012 43 D HN 0.441 nan 8.370 nan 0.000 0.515 44 S N -0.148 115.532 115.700 -0.033 0.000 2.423 44 S HA -0.136 4.344 4.470 0.017 0.000 0.238 44 S C 1.187 175.759 174.600 -0.047 0.000 1.028 44 S CA 0.972 59.152 58.200 -0.034 0.000 1.000 44 S CB 0.112 63.306 63.200 -0.009 0.000 0.797 44 S HN 0.275 nan 8.310 nan 0.000 0.487 45 T N 0.979 115.504 114.554 -0.048 0.000 3.226 45 T HA 0.440 4.800 4.350 0.017 0.000 0.378 45 T C 0.525 175.180 174.700 -0.075 0.000 1.380 45 T CA -0.612 61.451 62.100 -0.062 0.000 1.396 45 T CB 1.082 69.925 68.868 -0.042 0.000 1.044 45 T HN 0.321 nan 8.240 nan 0.000 0.586 46 R N 1.725 122.167 120.500 -0.097 0.000 2.622 46 R HA 0.261 4.611 4.340 0.017 0.000 0.180 46 R C 1.097 177.316 176.300 -0.135 0.000 0.813 46 R CA -0.061 55.982 56.100 -0.094 0.000 1.049 46 R CB -0.022 30.239 30.300 -0.065 0.000 1.438 46 R HN 0.317 nan 8.270 nan 0.000 0.636 47 L N 1.705 122.833 121.223 -0.157 0.000 2.005 47 L HA -0.021 4.329 4.340 0.017 0.000 0.207 47 L C 2.162 178.819 176.870 -0.355 0.000 1.072 47 L CA 1.615 56.346 54.840 -0.182 0.000 0.744 47 L CB -0.526 41.423 42.059 -0.183 0.000 0.895 47 L HN 0.206 nan 8.230 nan 0.000 0.433 48 I N -0.861 119.492 120.570 -0.361 0.000 2.110 48 I HA -0.404 3.776 4.170 0.017 0.000 0.226 48 I C 2.607 178.235 176.117 -0.815 0.000 1.001 48 I CA 2.038 63.074 61.300 -0.439 0.000 1.309 48 I CB -0.954 36.912 38.000 -0.223 0.000 1.022 48 I HN 0.254 nan 8.210 nan 0.000 0.384 49 L N -0.990 119.957 121.223 -0.460 0.000 2.353 49 L HA -0.161 4.189 4.340 0.017 0.000 0.220 49 L C 1.710 178.446 176.870 -0.223 0.000 1.133 49 L CA 2.340 56.998 54.840 -0.304 0.000 0.798 49 L CB -1.560 40.440 42.059 -0.099 0.000 0.922 49 L HN 0.633 nan 8.230 nan 0.000 0.445 50 H N -3.461 115.600 119.070 -0.014 0.000 4.059 50 H HA -0.135 4.432 4.556 0.017 0.000 0.139 50 H C 0.890 176.211 175.328 -0.011 0.000 0.756 50 H CA 0.822 56.862 56.048 -0.013 0.000 1.257 50 H CB -1.709 28.053 29.762 -0.000 0.000 0.775 50 H HN 0.596 nan 8.280 nan 0.000 0.511 51 S N 1.448 117.182 115.700 0.057 0.000 2.452 51 S HA 0.420 4.900 4.470 0.017 0.000 0.284 51 S C 1.544 176.148 174.600 0.006 0.000 1.171 51 S CA 0.509 58.729 58.200 0.033 0.000 1.064 51 S CB 1.937 65.153 63.200 0.027 0.000 0.967 51 S HN 0.601 nan 8.310 nan 0.000 0.484 52 K N 2.682 123.087 120.400 0.010 0.000 2.090 52 K HA -0.096 4.234 4.320 0.017 0.000 0.218 52 K C 0.780 177.373 176.600 -0.011 0.000 1.055 52 K CA 1.954 58.240 56.287 -0.002 0.000 0.941 52 K CB -0.835 31.666 32.500 0.001 0.000 0.722 52 K HN 1.041 nan 8.250 nan 0.000 0.458 53 A N 0.071 122.886 122.820 -0.008 0.000 2.414 53 A HA 0.543 4.873 4.320 0.017 0.000 0.286 53 A C -0.476 177.101 177.584 -0.012 0.000 1.073 53 A CA -0.416 51.613 52.037 -0.013 0.000 0.727 53 A CB 1.259 20.252 19.000 -0.012 0.000 1.215 53 A HN 0.487 nan 8.150 nan 0.000 0.430 54 Q N 1.733 121.523 119.800 -0.017 0.000 2.312 54 Q HA 0.180 4.530 4.340 0.017 0.000 0.236 54 Q C -0.366 175.622 176.000 -0.020 0.000 0.965 54 Q CA -0.688 55.104 55.803 -0.017 0.000 0.894 54 Q CB 0.562 29.288 28.738 -0.021 0.000 1.225 54 Q HN 0.785 nan 8.270 nan 0.000 0.478 55 N N 1.282 119.970 118.700 -0.021 0.000 2.479 55 N HA 0.088 4.838 4.740 0.017 0.000 0.257 55 N C -0.651 174.837 175.510 -0.037 0.000 1.232 55 N CA 0.351 53.385 53.050 -0.027 0.000 0.920 55 N CB 0.985 39.456 38.487 -0.027 0.000 1.105 55 N HN 0.450 nan 8.380 nan 0.000 0.444 56 T N 0.982 115.510 114.554 -0.045 0.000 2.925 56 T HA 0.380 4.740 4.350 0.017 0.000 0.285 56 T C 1.989 176.636 174.700 -0.088 0.000 1.021 56 T CA -0.630 61.436 62.100 -0.056 0.000 1.042 56 T CB 1.085 69.926 68.868 -0.045 0.000 1.037 56 T HN 0.313 nan 8.240 nan 0.000 0.481 57 I N 2.378 122.880 120.570 -0.114 0.000 2.091 57 I HA -0.267 3.913 4.170 0.017 0.000 0.239 57 I C 2.328 178.360 176.117 -0.142 0.000 1.061 57 I CA 1.421 62.613 61.300 -0.181 0.000 1.317 57 I CB -0.160 37.709 38.000 -0.218 0.000 1.031 57 I HN 0.635 nan 8.210 nan 0.000 0.401 58 M N 0.217 119.759 119.600 -0.097 0.000 2.255 58 M HA -0.296 4.194 4.480 0.017 0.000 0.260 58 M C 2.230 178.493 176.300 -0.063 0.000 1.069 58 M CA 1.943 57.200 55.300 -0.071 0.000 1.089 58 M CB -1.708 30.861 32.600 -0.052 0.000 1.269 58 M HN 0.270 nan 8.290 nan 0.000 0.434 59 E N -0.491 119.677 120.200 -0.053 0.000 2.187 59 E HA -0.234 4.126 4.350 0.017 0.000 0.199 59 E C 1.919 178.491 176.600 -0.047 0.000 1.004 59 E CA 1.377 57.752 56.400 -0.042 0.000 0.813 59 E CB -0.300 29.379 29.700 -0.035 0.000 0.736 59 E HN 0.443 nan 8.360 nan 0.000 0.468 60 M N 0.326 119.886 119.600 -0.067 0.000 2.171 60 M HA 0.077 4.567 4.480 0.017 0.000 0.260 60 M C 2.607 178.868 176.300 -0.065 0.000 1.087 60 M CA 1.288 56.548 55.300 -0.068 0.000 1.154 60 M CB -1.335 31.206 32.600 -0.098 0.000 1.331 60 M HN 0.151 nan 8.290 nan 0.000 0.431 61 A N 1.027 123.792 122.820 -0.092 0.000 1.927 61 A HA -0.142 4.189 4.320 0.017 0.000 0.220 61 A C 2.429 179.990 177.584 -0.039 0.000 1.185 61 A CA 2.687 54.682 52.037 -0.071 0.000 0.639 61 A CB -1.186 17.765 19.000 -0.081 0.000 0.820 61 A HN 0.500 nan 8.150 nan 0.000 0.451 62 A N -0.673 122.123 122.820 -0.041 0.000 1.908 62 A HA -0.222 4.108 4.320 0.017 0.000 0.211 62 A C 1.877 179.450 177.584 -0.019 0.000 1.225 62 A CA 2.401 54.422 52.037 -0.027 0.000 0.689 62 A CB -1.357 17.627 19.000 -0.027 0.000 0.843 62 A HN 0.527 nan 8.150 nan 0.000 0.472 63 E N -0.908 119.281 120.200 -0.019 0.000 2.273 63 E HA -0.060 4.300 4.350 0.017 0.000 0.198 63 E C 2.029 178.625 176.600 -0.007 0.000 1.002 63 E CA 1.245 57.638 56.400 -0.012 0.000 0.828 63 E CB -0.739 28.954 29.700 -0.011 0.000 0.747 63 E HN 0.821 nan 8.360 nan 0.000 0.491 64 A N -0.754 122.062 122.820 -0.008 0.000 2.115 64 A HA 0.520 4.850 4.320 0.017 0.000 0.211 64 A C 1.612 179.199 177.584 0.005 0.000 1.169 64 A CA 0.624 52.662 52.037 0.001 0.000 0.787 64 A CB 0.089 19.092 19.000 0.005 0.000 0.858 64 A HN 0.891 nan 8.150 nan 0.000 0.474 65 G N -0.125 108.675 108.800 -0.000 0.000 3.115 65 G HA2 0.262 4.232 3.960 0.017 0.000 0.291 65 G HA3 0.262 4.232 3.960 0.017 0.000 0.291 65 G C 0.083 174.990 174.900 0.012 0.000 1.012 65 G CA 0.089 45.192 45.100 0.004 0.000 0.929 65 G HN 1.605 nan 8.290 nan 0.000 0.413 66 T N -1.478 113.081 114.554 0.009 0.000 0.541 66 T HA 0.121 4.481 4.350 0.017 0.000 0.774 66 T C 2.029 176.754 174.700 0.041 0.000 0.992 66 T CA 0.735 62.849 62.100 0.024 0.000 4.077 66 T CB -1.053 67.834 68.868 0.032 0.000 2.303 66 T HN 2.116 nan 8.240 nan 0.000 0.398 67 V N 0.887 120.845 119.914 0.074 0.000 2.568 67 V HA 0.029 4.159 4.120 0.017 0.000 0.253 67 V C 2.463 178.715 176.094 0.262 0.000 1.072 67 V CA 3.638 66.039 62.300 0.168 0.000 1.084 67 V CB -1.891 30.111 31.823 0.299 0.000 0.676 67 V HN 1.321 nan 8.190 nan 0.000 0.469 68 E N 0.327 120.620 120.200 0.155 0.000 2.054 68 E HA -0.440 3.921 4.350 0.017 0.000 0.225 68 E C 2.145 178.823 176.600 0.131 0.000 1.048 68 E CA 2.702 59.173 56.400 0.119 0.000 0.899 68 E CB -1.708 28.033 29.700 0.068 0.000 0.801 68 E HN 1.118 nan 8.360 nan 0.000 0.495 69 D N -0.998 119.457 120.400 0.093 0.000 2.389 69 D HA 0.169 4.819 4.640 0.017 0.000 0.221 69 D C 1.058 177.420 176.300 0.103 0.000 0.974 69 D CA 1.121 55.168 54.000 0.077 0.000 0.923 69 D CB -1.260 39.567 40.800 0.046 0.000 0.892 69 D HN 1.085 nan 8.370 nan 0.000 0.518 70 L N 0.358 121.679 121.223 0.163 0.000 2.536 70 L HA 0.703 5.053 4.340 0.017 0.000 0.282 70 L C 0.703 177.778 176.870 0.341 0.000 1.147 70 L CA 0.308 55.264 54.840 0.194 0.000 0.936 70 L CB -1.554 40.516 42.059 0.019 0.000 1.279 70 L HN 0.528 nan 8.230 nan 0.000 0.461 71 E N 2.420 122.736 120.200 0.193 0.000 2.289 71 E HA 0.461 4.821 4.350 0.017 0.000 0.278 71 E C 0.949 177.672 176.600 0.205 0.000 1.032 71 E CA -0.172 56.328 56.400 0.167 0.000 0.854 71 E CB 1.123 30.875 29.700 0.087 0.000 1.046 71 E HN 0.807 nan 8.360 nan 0.000 0.409 72 L N 1.898 123.251 121.223 0.217 0.000 1.976 72 L HA -0.243 4.107 4.340 0.017 0.000 0.223 72 L C 2.488 179.436 176.870 0.130 0.000 1.081 72 L CA 2.777 57.748 54.840 0.218 0.000 0.784 72 L CB -0.410 41.713 42.059 0.108 0.000 0.896 72 L HN 0.977 nan 8.230 nan 0.000 0.438 73 E N -1.240 119.009 120.200 0.081 0.000 2.370 73 E HA -0.321 4.039 4.350 0.017 0.000 0.205 73 E C 1.386 178.013 176.600 0.045 0.000 1.037 73 E CA 1.734 58.164 56.400 0.052 0.000 0.845 73 E CB 0.017 29.739 29.700 0.037 0.000 0.753 73 E HN 0.604 nan 8.360 nan 0.000 0.507 74 D N -1.726 118.705 120.400 0.052 0.000 2.338 74 D HA -0.034 4.616 4.640 0.017 0.000 0.224 74 D C 1.854 178.166 176.300 0.019 0.000 0.967 74 D CA 0.578 54.597 54.000 0.031 0.000 0.896 74 D CB 0.400 41.215 40.800 0.024 0.000 1.028 74 D HN -0.019 nan 8.370 nan 0.000 0.493 75 V N 0.997 120.925 119.914 0.024 0.000 2.261 75 V HA -0.092 4.038 4.120 0.017 0.000 0.246 75 V C 1.372 177.475 176.094 0.016 0.000 1.047 75 V CA 0.766 63.064 62.300 -0.003 0.000 1.015 75 V CB -0.440 31.377 31.823 -0.010 0.000 0.642 75 V HN 0.208 nan 8.190 nan 0.000 0.446 76 L N 2.198 123.449 121.223 0.046 0.000 2.418 76 L HA 0.229 4.579 4.340 0.017 0.000 0.274 76 L C -0.152 176.730 176.870 0.019 0.000 1.135 76 L CA 0.296 55.155 54.840 0.033 0.000 0.870 76 L CB 0.007 42.089 42.059 0.039 0.000 1.154 76 L HN 0.091 nan 8.230 nan 0.000 0.462 77 K N 5.698 126.104 120.400 0.009 0.000 2.502 77 K HA 0.439 4.769 4.320 0.017 0.000 0.254 77 K C -0.620 175.984 176.600 0.007 0.000 0.947 77 K CA -0.505 55.787 56.287 0.008 0.000 0.834 77 K CB 1.861 34.362 32.500 0.002 0.000 1.112 77 K HN 0.685 nan 8.250 nan 0.000 0.427 78 A N 2.671 125.500 122.820 0.015 0.000 2.522 78 A HA 0.467 4.797 4.320 0.017 0.000 0.256 78 A C 0.732 178.334 177.584 0.029 0.000 1.086 78 A CA 0.575 52.623 52.037 0.019 0.000 0.763 78 A CB 0.026 19.038 19.000 0.020 0.000 1.024 78 A HN 0.769 nan 8.150 nan 0.000 0.502 79 G N 0.395 109.215 108.800 0.032 0.000 3.008 79 G HA2 0.458 4.428 3.960 0.017 0.000 0.181 79 G HA3 0.458 4.428 3.960 0.017 0.000 0.181 79 G C -0.619 174.354 174.900 0.122 0.000 1.309 79 G CA -0.563 44.565 45.100 0.047 0.000 1.009 79 G HN 0.771 nan 8.290 nan 0.000 0.584 80 Y N 0.654 120.943 120.300 -0.018 0.000 2.335 80 Y HA 0.408 4.968 4.550 0.017 0.000 0.331 80 Y C 1.003 176.910 175.900 0.011 0.000 1.094 80 Y CA 0.439 58.555 58.100 0.026 0.000 1.253 80 Y CB 0.790 39.276 38.460 0.043 0.000 1.203 80 Y HN 1.197 nan 8.280 nan 0.000 0.508 81 G N 3.997 112.703 108.800 -0.158 0.000 2.295 81 G HA2 -0.109 3.861 3.960 0.017 0.000 0.287 81 G HA3 -0.109 3.861 3.960 0.017 0.000 0.287 81 G C 0.920 175.811 174.900 -0.016 0.000 1.055 81 G CA 0.492 45.502 45.100 -0.151 0.000 0.922 81 G HN 2.085 nan 8.290 nan 0.000 0.503 82 G N -2.460 106.336 108.800 -0.006 0.000 2.269 82 G HA2 -0.092 3.878 3.960 0.017 0.000 0.277 82 G HA3 -0.092 3.878 3.960 0.017 0.000 0.277 82 G C 0.716 175.631 174.900 0.025 0.000 1.008 82 G CA 0.710 45.815 45.100 0.008 0.000 0.774 82 G HN 1.720 nan 8.290 nan 0.000 0.511 83 V N 1.067 121.012 119.914 0.051 0.000 2.673 83 V HA 0.293 4.423 4.120 0.017 0.000 0.303 83 V C 1.206 177.316 176.094 0.027 0.000 1.046 83 V CA 0.326 62.659 62.300 0.055 0.000 1.126 83 V CB 0.862 32.734 31.823 0.082 0.000 0.934 83 V HN 0.726 nan 8.190 nan 0.000 0.487 84 K N 2.903 123.314 120.400 0.018 0.000 2.339 84 K HA 0.472 4.802 4.320 0.017 0.000 0.286 84 K C -0.645 175.949 176.600 -0.009 0.000 1.050 84 K CA -0.674 55.609 56.287 -0.006 0.000 0.956 84 K CB 0.022 32.511 32.500 -0.018 0.000 0.990 84 K HN 0.799 nan 8.250 nan 0.000 0.475 85 C N 0.906 120.198 119.300 -0.013 0.000 2.516 85 C HA 0.747 5.218 4.460 0.017 0.000 0.338 85 C C -0.728 174.256 174.990 -0.009 0.000 1.132 85 C CA -1.062 57.948 59.018 -0.014 0.000 1.310 85 C CB 0.400 28.127 27.740 -0.023 0.000 1.898 85 C HN 0.758 nan 8.230 nan 0.000 0.452 86 V N 2.724 122.635 119.914 -0.005 0.000 2.655 86 V HA 0.373 4.503 4.120 0.017 0.000 0.301 86 V C -0.687 175.408 176.094 0.002 0.000 1.082 86 V CA -0.215 62.085 62.300 0.000 0.000 0.899 86 V CB 1.930 33.764 31.823 0.017 0.000 1.014 86 V HN 0.890 nan 8.190 nan 0.000 0.429 87 E N 2.256 122.448 120.200 -0.013 0.000 2.115 87 E HA 0.312 4.672 4.350 0.017 0.000 0.282 87 E C 0.582 177.171 176.600 -0.019 0.000 0.987 87 E CA -0.222 56.171 56.400 -0.011 0.000 0.797 87 E CB 2.011 31.703 29.700 -0.014 0.000 1.086 87 E HN 0.629 nan 8.360 nan 0.000 0.397 88 S N 2.628 118.327 115.700 -0.002 0.000 2.353 88 S HA -0.025 4.455 4.470 0.017 0.000 0.222 88 S C 0.798 175.376 174.600 -0.037 0.000 1.035 88 S CA 1.317 59.509 58.200 -0.014 0.000 1.025 88 S CB -0.092 63.110 63.200 0.004 0.000 0.902 88 S HN 0.891 nan 8.310 nan 0.000 0.440 89 G N -1.034 107.749 108.800 -0.028 0.000 2.697 89 G HA2 0.230 4.200 3.960 0.017 0.000 0.686 89 G HA3 0.230 4.200 3.960 0.017 0.000 0.686 89 G C -0.201 174.679 174.900 -0.034 0.000 1.179 89 G CA -0.585 44.496 45.100 -0.032 0.000 0.765 89 G HN 0.724 nan 8.290 nan 0.000 0.649 90 G N 1.731 110.518 108.800 -0.022 0.000 2.356 90 G HA2 0.763 4.733 3.960 0.017 0.000 0.298 90 G HA3 0.763 4.733 3.960 0.017 0.000 0.298 90 G C -1.486 173.403 174.900 -0.019 0.000 1.145 90 G CA -0.722 44.369 45.100 -0.015 0.000 0.850 90 G HN 0.690 nan 8.290 nan 0.000 0.487 91 P HA 0.008 nan 4.420 nan 0.000 0.263 91 P C 0.284 177.577 177.300 -0.011 0.000 1.175 91 P CA 0.086 63.172 63.100 -0.023 0.000 0.761 91 P CB 0.649 32.337 31.700 -0.020 0.000 0.794 92 E N 3.764 123.956 120.200 -0.013 0.000 2.568 92 E HA -0.048 4.312 4.350 0.017 0.000 0.262 92 E C -1.957 174.642 176.600 -0.001 0.000 0.961 92 E CA -0.907 55.489 56.400 -0.007 0.000 0.945 92 E CB -0.028 29.667 29.700 -0.009 0.000 0.924 92 E HN 0.332 nan 8.360 nan 0.000 0.467 93 P HA 0.095 nan 4.420 nan 0.000 0.278 93 P C 0.540 177.844 177.300 0.008 0.000 1.238 93 P CA 0.313 63.418 63.100 0.008 0.000 0.794 93 P CB 1.075 32.779 31.700 0.008 0.000 0.955 94 G N 1.114 109.922 108.800 0.012 0.000 2.451 94 G HA2 -0.253 3.717 3.960 0.017 0.000 0.253 94 G HA3 -0.253 3.717 3.960 0.017 0.000 0.253 94 G C -0.004 174.902 174.900 0.010 0.000 1.033 94 G CA 0.387 45.494 45.100 0.012 0.000 0.633 94 G HN 0.640 nan 8.290 nan 0.000 0.537 95 V N 0.974 120.892 119.914 0.007 0.000 2.409 95 V HA 0.747 4.877 4.120 0.017 0.000 0.290 95 V C 0.373 176.468 176.094 0.000 0.000 1.017 95 V CA 0.832 63.134 62.300 0.004 0.000 0.841 95 V CB 0.894 32.718 31.823 0.002 0.000 1.003 95 V HN 2.131 nan 8.190 nan 0.000 0.426 96 G N 3.875 112.676 108.800 0.001 0.000 2.453 96 G HA2 0.046 4.016 3.960 0.017 0.000 0.665 96 G HA3 0.046 4.016 3.960 0.017 0.000 0.665 96 G C -0.822 174.072 174.900 -0.010 0.000 1.411 96 G CA -0.219 44.876 45.100 -0.008 0.000 0.889 96 G HN 0.999 nan 8.290 nan 0.000 0.651 97 C N 1.454 120.740 119.300 -0.023 0.000 2.466 97 C HA 0.761 5.231 4.460 0.017 0.000 0.379 97 C C 1.999 176.934 174.990 -0.093 0.000 1.251 97 C CA 0.680 59.673 59.018 -0.042 0.000 2.263 97 C CB 0.669 28.386 27.740 -0.039 0.000 2.511 97 C HN 1.856 nan 8.230 nan 0.000 0.573 98 A N 3.717 126.436 122.820 -0.168 0.000 2.081 98 A HA 0.233 4.563 4.320 0.017 0.000 0.214 98 A C 1.934 179.315 177.584 -0.337 0.000 1.158 98 A CA 1.366 53.226 52.037 -0.295 0.000 0.724 98 A CB -0.902 17.785 19.000 -0.520 0.000 0.826 98 A HN 1.198 nan 8.150 nan 0.000 0.463 99 G N 0.224 108.855 108.800 -0.283 0.000 2.701 99 G HA2 -0.303 3.667 3.960 0.017 0.000 0.215 99 G HA3 -0.303 3.667 3.960 0.017 0.000 0.215 99 G C 1.708 176.526 174.900 -0.136 0.000 1.297 99 G CA 1.008 45.987 45.100 -0.202 0.000 0.807 99 G HN 0.441 nan 8.290 nan 0.000 0.608 100 R N 1.161 121.607 120.500 -0.090 0.000 2.140 100 R HA -0.156 4.194 4.340 0.017 0.000 0.250 100 R C 2.597 178.861 176.300 -0.060 0.000 1.150 100 R CA 2.249 58.314 56.100 -0.058 0.000 0.966 100 R CB -1.222 29.054 30.300 -0.039 0.000 0.869 100 R HN 0.363 nan 8.270 nan 0.000 0.445 101 G N 0.405 109.157 108.800 -0.080 0.000 2.639 101 G HA2 -0.282 3.688 3.960 0.017 0.000 0.216 101 G HA3 -0.282 3.688 3.960 0.017 0.000 0.216 101 G C 1.569 176.430 174.900 -0.065 0.000 1.267 101 G CA 1.271 46.328 45.100 -0.073 0.000 0.801 101 G HN 0.251 nan 8.290 nan 0.000 0.592 102 V N 1.209 121.068 119.914 -0.091 0.000 2.252 102 V HA -0.231 3.899 4.120 0.017 0.000 0.249 102 V C 2.796 178.869 176.094 -0.034 0.000 1.056 102 V CA 1.847 64.106 62.300 -0.068 0.000 1.022 102 V CB -0.512 31.241 31.823 -0.116 0.000 0.641 102 V HN 0.427 nan 8.190 nan 0.000 0.445 103 I N -0.397 120.141 120.570 -0.053 0.000 2.103 103 I HA -0.418 3.762 4.170 0.017 0.000 0.241 103 I C 2.556 178.683 176.117 0.017 0.000 1.036 103 I CA 2.462 63.745 61.300 -0.028 0.000 1.300 103 I CB -0.694 37.287 38.000 -0.032 0.000 1.010 103 I HN 0.391 nan 8.210 nan 0.000 0.406 104 T N 0.678 115.240 114.554 0.014 0.000 2.592 104 T HA -0.333 4.027 4.350 0.017 0.000 0.267 104 T C 1.896 176.659 174.700 0.105 0.000 1.060 104 T CA 2.119 64.247 62.100 0.046 0.000 1.167 104 T CB -0.522 68.354 68.868 0.013 0.000 0.863 104 T HN 0.592 nan 8.240 nan 0.000 0.431 105 A N 1.183 124.047 122.820 0.075 0.000 1.903 105 A HA -0.159 4.171 4.320 0.017 0.000 0.219 105 A C 2.258 179.995 177.584 0.254 0.000 1.191 105 A CA 2.025 54.136 52.037 0.124 0.000 0.638 105 A CB -0.946 18.097 19.000 0.072 0.000 0.823 105 A HN 0.647 nan 8.150 nan 0.000 0.451 106 I N -0.287 120.401 120.570 0.198 0.000 2.076 106 I HA -0.291 3.889 4.170 0.017 0.000 0.237 106 I C 2.006 178.222 176.117 0.166 0.000 1.059 106 I CA 1.764 63.192 61.300 0.214 0.000 1.317 106 I CB -1.012 37.051 38.000 0.104 0.000 1.037 106 I HN 0.255 nan 8.210 nan 0.000 0.398 107 N N 1.026 119.790 118.700 0.106 0.000 2.272 107 N HA -0.208 4.542 4.740 0.017 0.000 0.185 107 N C 1.598 177.187 175.510 0.132 0.000 1.014 107 N CA 1.262 54.359 53.050 0.078 0.000 0.870 107 N CB -0.704 37.819 38.487 0.060 0.000 0.975 107 N HN 0.366 nan 8.380 nan 0.000 0.433 108 F N 1.745 121.727 119.950 0.053 0.000 2.000 108 F HA -0.089 4.448 4.527 0.017 0.000 0.295 108 F C 2.123 177.981 175.800 0.096 0.000 1.159 108 F CA 1.279 59.316 58.000 0.060 0.000 1.171 108 F CB -0.586 38.448 39.000 0.056 0.000 0.971 108 F HN -0.095 nan 8.300 nan 0.000 0.479 109 L N 0.336 121.787 121.223 0.381 0.000 2.051 109 L HA -0.272 4.078 4.340 0.017 0.000 0.214 109 L C 2.419 179.480 176.870 0.318 0.000 1.076 109 L CA 2.082 57.132 54.840 0.350 0.000 0.758 109 L CB -1.009 41.380 42.059 0.550 0.000 0.890 109 L HN 0.402 nan 8.230 nan 0.000 0.433 110 E N -0.619 119.723 120.200 0.235 0.000 2.072 110 E HA -0.214 4.146 4.350 0.017 0.000 0.191 110 E C 1.987 178.591 176.600 0.005 0.000 0.985 110 E CA 1.397 57.829 56.400 0.053 0.000 0.801 110 E CB -0.143 29.455 29.700 -0.171 0.000 0.750 110 E HN 0.418 nan 8.360 nan 0.000 0.452 111 E N 1.459 121.625 120.200 -0.057 0.000 2.047 111 E HA -0.180 4.180 4.350 0.017 0.000 0.191 111 E C 1.571 178.047 176.600 -0.207 0.000 0.987 111 E CA 1.217 57.542 56.400 -0.125 0.000 0.799 111 E CB -0.187 29.437 29.700 -0.127 0.000 0.752 111 E HN 0.191 nan 8.360 nan 0.000 0.449 112 E N -0.373 119.591 120.200 -0.393 0.000 2.511 112 E HA 0.220 4.580 4.350 0.017 0.000 0.196 112 E C 0.744 177.250 176.600 -0.156 0.000 1.066 112 E CA 0.583 56.744 56.400 -0.398 0.000 0.871 112 E CB -0.210 29.023 29.700 -0.778 0.000 0.863 112 E HN 0.549 nan 8.360 nan 0.000 0.520 113 G N 0.453 109.219 108.800 -0.057 0.000 2.274 113 G HA2 -0.170 3.800 3.960 0.017 0.000 0.251 113 G HA3 -0.170 3.800 3.960 0.017 0.000 0.251 113 G C 0.676 175.611 174.900 0.059 0.000 0.836 113 G CA 0.324 45.451 45.100 0.045 0.000 1.246 113 G HN 0.378 nan 8.290 nan 0.000 0.355 114 A N 1.999 124.886 122.820 0.111 0.000 2.013 114 A HA 0.423 4.754 4.320 0.017 0.000 0.204 114 A C 1.774 179.274 177.584 -0.139 0.000 1.262 114 A CA 1.348 53.352 52.037 -0.056 0.000 0.800 114 A CB -0.051 18.860 19.000 -0.149 0.000 0.909 114 A HN 0.714 nan 8.150 nan 0.000 0.472 115 Y N 1.353 121.653 120.300 0.001 0.000 2.298 115 Y HA -0.124 4.436 4.550 0.016 0.000 0.287 115 Y C 2.589 178.477 175.900 -0.020 0.000 1.164 115 Y CA 1.402 59.498 58.100 -0.007 0.000 1.229 115 Y CB -0.816 37.646 38.460 0.004 0.000 0.977 115 Y HN 0.542 nan 8.280 nan 0.000 0.538 116 E N 0.423 120.696 120.200 0.121 0.000 3.744 116 E HA -0.071 4.289 4.350 0.017 0.000 0.519 116 E C 1.198 177.804 176.600 0.010 0.000 0.605 116 E CA 0.983 57.416 56.400 0.055 0.000 3.302 116 E CB -1.018 28.703 29.700 0.036 0.000 1.647 116 E HN 0.327 nan 8.360 nan 0.000 0.425 117 D N -1.782 118.616 120.400 -0.004 0.000 3.608 117 D HA -0.234 4.416 4.640 0.017 0.000 0.152 117 D C 1.002 177.288 176.300 -0.023 0.000 0.971 117 D CA 3.838 57.827 54.000 -0.018 0.000 1.072 117 D CB -1.274 39.508 40.800 -0.030 0.000 0.507 117 D HN 0.861 nan 8.370 nan 0.000 0.520 118 D N -1.302 119.077 120.400 -0.035 0.000 2.403 118 D HA 0.558 5.208 4.640 0.017 0.000 0.280 118 D C 1.490 177.749 176.300 -0.068 0.000 1.091 118 D CA 1.243 55.217 54.000 -0.044 0.000 0.884 118 D CB -0.565 40.212 40.800 -0.038 0.000 1.427 118 D HN 0.956 nan 8.370 nan 0.000 0.504 119 L N 0.942 122.121 121.223 -0.073 0.000 3.590 119 L HA 0.195 4.545 4.340 0.017 0.000 0.446 119 L C 1.056 177.816 176.870 -0.183 0.000 1.201 119 L CA 1.956 56.735 54.840 -0.102 0.000 0.725 119 L CB -0.959 41.043 42.059 -0.096 0.000 0.957 119 L HN 0.434 nan 8.230 nan 0.000 0.798 120 D N 0.051 120.292 120.400 -0.266 0.000 2.338 120 D HA 0.389 5.040 4.640 0.017 0.000 0.208 120 D C -0.187 175.477 176.300 -1.059 0.000 0.997 120 D CA 0.860 54.487 54.000 -0.622 0.000 0.880 120 D CB 0.280 40.696 40.800 -0.640 0.000 0.980 120 D HN 0.585 nan 8.370 nan 0.000 0.509 121 F N -0.419 119.468 119.950 -0.105 0.000 2.613 121 F HA 0.509 5.046 4.527 0.017 0.000 0.314 121 F C -0.593 175.013 175.800 -0.323 0.000 1.075 121 F CA -1.417 56.428 58.000 -0.258 0.000 0.945 121 F CB 1.777 40.606 39.000 -0.285 0.000 1.310 121 F HN -0.467 nan 8.300 nan 0.000 0.467 122 V N 2.825 122.575 119.914 -0.275 0.000 2.385 122 V HA 0.289 4.419 4.120 0.017 0.000 0.277 122 V C -1.160 174.487 176.094 -0.745 0.000 1.012 122 V CA -0.576 61.465 62.300 -0.432 0.000 0.832 122 V CB 0.652 32.289 31.823 -0.310 0.000 1.028 122 V HN 0.464 nan 8.190 nan 0.000 0.436 123 F N 4.355 124.160 119.950 -0.242 0.000 2.377 123 F HA 0.478 5.014 4.527 0.016 0.000 0.360 123 F C 0.194 175.857 175.800 -0.228 0.000 1.147 123 F CA -0.981 56.903 58.000 -0.192 0.000 1.170 123 F CB 0.417 39.353 39.000 -0.107 0.000 1.339 123 F HN 0.391 nan 8.300 nan 0.000 0.552 124 Y N 1.728 122.156 120.300 0.214 0.000 2.584 124 Y HA 0.103 4.664 4.550 0.019 0.000 0.351 124 Y C 0.660 176.639 175.900 0.131 0.000 1.030 124 Y CA -0.838 57.354 58.100 0.154 0.000 1.332 124 Y CB -0.221 38.330 38.460 0.151 0.000 1.148 124 Y HN 0.386 nan 8.280 nan 0.000 0.528 125 D N 2.913 123.440 120.400 0.212 0.000 2.308 125 D HA 0.494 5.144 4.640 0.017 0.000 0.251 125 D C -0.808 175.498 176.300 0.009 0.000 1.127 125 D CA 0.022 54.078 54.000 0.094 0.000 0.876 125 D CB 0.956 41.782 40.800 0.044 0.000 1.176 125 D HN 0.224 nan 8.370 nan 0.000 0.446 126 V N 2.548 122.388 119.914 -0.125 0.000 3.181 126 V HA 0.332 4.462 4.120 0.017 0.000 0.308 126 V C -0.718 175.213 176.094 -0.272 0.000 1.214 126 V CA -1.129 60.993 62.300 -0.297 0.000 1.053 126 V CB 1.897 33.250 31.823 -0.783 0.000 1.069 126 V HN 0.401 nan 8.190 nan 0.000 0.441 127 L N 2.200 123.323 121.223 -0.167 0.000 2.260 127 L HA 0.534 4.885 4.340 0.017 0.000 0.289 127 L C 1.290 178.011 176.870 -0.248 0.000 1.057 127 L CA 0.588 55.324 54.840 -0.174 0.000 0.811 127 L CB 0.608 42.559 42.059 -0.180 0.000 1.184 127 L HN 0.933 nan 8.230 nan 0.000 0.429 128 G N 1.876 110.616 108.800 -0.099 0.000 2.985 128 G HA2 -0.113 3.857 3.960 0.017 0.000 0.209 128 G HA3 -0.113 3.857 3.960 0.017 0.000 0.209 128 G C 1.019 175.855 174.900 -0.106 0.000 1.165 128 G CA -0.008 45.097 45.100 0.010 0.000 0.776 128 G HN 0.665 nan 8.290 nan 0.000 0.541 129 D N -0.448 119.837 120.400 -0.192 0.000 2.126 129 D HA -0.095 4.556 4.640 0.017 0.000 0.190 129 D C 0.661 176.864 176.300 -0.161 0.000 1.001 129 D CA 1.128 55.033 54.000 -0.158 0.000 0.841 129 D CB 0.212 40.921 40.800 -0.151 0.000 0.949 129 D HN 0.085 nan 8.370 nan 0.000 0.446 130 V N 0.039 119.767 119.914 -0.311 0.000 2.612 130 V HA 0.215 4.345 4.120 0.017 0.000 0.301 130 V C -0.968 174.971 176.094 -0.257 0.000 1.059 130 V CA -0.812 61.363 62.300 -0.209 0.000 0.886 130 V CB 2.105 33.867 31.823 -0.103 0.000 1.007 130 V HN -0.175 nan 8.190 nan 0.000 0.426 131 V N 6.694 126.556 119.914 -0.086 0.000 2.287 131 V HA 0.246 4.376 4.120 0.017 0.000 0.246 131 V C 0.444 176.591 176.094 0.088 0.000 1.165 131 V CA -0.110 62.194 62.300 0.007 0.000 1.088 131 V CB -0.766 31.058 31.823 0.003 0.000 1.242 131 V HN 0.960 nan 8.190 nan 0.000 0.497 132 C N 1.458 120.877 119.300 0.199 0.000 2.971 132 C HA 0.892 5.362 4.460 0.017 0.000 0.310 132 C C 1.951 177.105 174.990 0.274 0.000 1.285 132 C CA -0.096 59.052 59.018 0.217 0.000 1.593 132 C CB 1.168 29.033 27.740 0.209 0.000 2.076 132 C HN 0.760 nan 8.230 nan 0.000 0.472 133 G N 1.538 110.445 108.800 0.178 0.000 2.863 133 G HA2 -0.231 3.739 3.960 0.017 0.000 0.248 133 G HA3 -0.231 3.739 3.960 0.017 0.000 0.248 133 G C 1.627 176.581 174.900 0.090 0.000 1.155 133 G CA 2.333 47.511 45.100 0.129 0.000 0.752 133 G HN 1.888 nan 8.290 nan 0.000 0.666 134 G N 0.177 109.004 108.800 0.045 0.000 2.597 134 G HA2 -0.260 3.710 3.960 0.017 0.000 0.222 134 G HA3 -0.260 3.710 3.960 0.017 0.000 0.222 134 G C 1.667 176.345 174.900 -0.370 0.000 1.135 134 G CA 1.541 46.523 45.100 -0.196 0.000 0.759 134 G HN 0.456 nan 8.290 nan 0.000 0.595 135 F N 1.031 121.003 119.950 0.036 0.000 2.317 135 F HA 0.351 4.884 4.527 0.009 0.000 0.293 135 F C 2.874 178.728 175.800 0.090 0.000 1.085 135 F CA 0.430 58.470 58.000 0.067 0.000 1.390 135 F CB -0.517 38.555 39.000 0.120 0.000 1.077 135 F HN 0.191 nan 8.300 nan 0.000 0.517 136 A N -0.160 122.782 122.820 0.204 0.000 2.272 136 A HA -0.179 4.151 4.320 0.017 0.000 0.213 136 A C 2.025 179.542 177.584 -0.112 0.000 1.183 136 A CA 0.910 52.942 52.037 -0.009 0.000 0.719 136 A CB -0.882 18.063 19.000 -0.092 0.000 0.771 136 A HN 0.311 nan 8.150 nan 0.000 0.484 137 M N 0.864 120.430 119.600 -0.056 0.000 2.163 137 M HA -0.120 4.370 4.480 0.017 0.000 0.258 137 M C -0.854 175.364 176.300 -0.137 0.000 1.071 137 M CA 2.314 57.555 55.300 -0.098 0.000 1.093 137 M CB -1.025 31.508 32.600 -0.111 0.000 1.285 137 M HN 0.212 nan 8.290 nan 0.000 0.420 138 P HA -0.110 nan 4.420 nan 0.000 0.225 138 P C 1.388 178.584 177.300 -0.173 0.000 1.148 138 P CA 1.089 64.046 63.100 -0.239 0.000 0.779 138 P CB -0.339 31.099 31.700 -0.438 0.000 0.780 139 I N 0.447 120.906 120.570 -0.184 0.000 2.479 139 I HA -0.094 4.086 4.170 0.017 0.000 0.226 139 I C 2.777 178.687 176.117 -0.346 0.000 1.060 139 I CA 0.968 62.096 61.300 -0.287 0.000 1.380 139 I CB -1.596 36.136 38.000 -0.447 0.000 1.192 139 I HN -0.032 nan 8.210 nan 0.000 0.411 140 R N 1.083 121.197 120.500 -0.644 0.000 2.224 140 R HA -0.285 4.065 4.340 0.017 0.000 0.255 140 R C 1.947 178.241 176.300 -0.010 0.000 1.130 140 R CA 2.448 58.355 56.100 -0.321 0.000 0.957 140 R CB -0.446 29.801 30.300 -0.088 0.000 0.907 140 R HN 0.314 nan 8.270 nan 0.000 0.446 141 E N 0.540 120.701 120.200 -0.064 0.000 2.209 141 E HA -0.137 4.223 4.350 0.017 0.000 0.196 141 E C 0.238 176.823 176.600 -0.024 0.000 0.993 141 E CA 1.320 57.701 56.400 -0.032 0.000 0.819 141 E CB -0.878 28.788 29.700 -0.057 0.000 0.745 141 E HN 0.654 nan 8.360 nan 0.000 0.477 142 N N 0.460 119.133 118.700 -0.046 0.000 2.422 142 N HA -0.237 4.513 4.740 0.017 0.000 0.289 142 N C 0.438 175.935 175.510 -0.022 0.000 1.385 142 N CA 1.163 54.199 53.050 -0.024 0.000 0.639 142 N CB -1.841 36.651 38.487 0.010 0.000 0.914 142 N HN 0.100 nan 8.380 nan 0.000 0.516 143 K N -1.106 119.281 120.400 -0.021 0.000 2.603 143 K HA 0.642 4.973 4.320 0.017 0.000 0.216 143 K C 0.170 176.877 176.600 0.178 0.000 1.562 143 K CA 0.987 57.287 56.287 0.022 0.000 1.012 143 K CB 1.258 33.715 32.500 -0.072 0.000 1.280 143 K HN 1.598 nan 8.250 nan 0.000 0.620 144 A N 0.816 123.703 122.820 0.111 0.000 2.359 144 A HA 0.507 4.837 4.320 0.017 0.000 0.303 144 A C -0.057 177.599 177.584 0.121 0.000 1.066 144 A CA -0.563 51.615 52.037 0.235 0.000 0.730 144 A CB 1.227 20.408 19.000 0.301 0.000 1.211 144 A HN -0.047 nan 8.150 nan 0.000 0.439 145 Q N 1.202 121.081 119.800 0.130 0.000 2.252 145 Q HA 0.086 4.436 4.340 0.017 0.000 0.195 145 Q C -0.199 175.836 176.000 0.059 0.000 0.974 145 Q CA 0.939 56.787 55.803 0.076 0.000 0.846 145 Q CB -0.168 28.617 28.738 0.078 0.000 0.943 145 Q HN 0.860 nan 8.270 nan 0.000 0.516 146 E N 1.669 121.931 120.200 0.104 0.000 2.129 146 E HA 0.290 4.650 4.350 0.017 0.000 0.283 146 E C -0.577 176.105 176.600 0.137 0.000 1.080 146 E CA -0.072 56.384 56.400 0.092 0.000 0.867 146 E CB 0.493 30.330 29.700 0.229 0.000 1.056 146 E HN 0.189 nan 8.360 nan 0.000 0.404 147 I N 3.044 123.577 120.570 -0.062 0.000 2.433 147 I HA 0.285 4.465 4.170 0.017 0.000 0.292 147 I C -0.935 175.097 176.117 -0.142 0.000 1.001 147 I CA -1.000 60.319 61.300 0.030 0.000 1.119 147 I CB 0.803 38.771 38.000 -0.053 0.000 1.289 147 I HN 0.335 nan 8.210 nan 0.000 0.438 148 Y N 5.619 126.009 120.300 0.150 0.000 2.328 148 Y HA 0.482 5.042 4.550 0.017 0.000 0.336 148 Y C 0.178 176.154 175.900 0.127 0.000 0.960 148 Y CA -0.981 57.189 58.100 0.117 0.000 1.134 148 Y CB 1.376 39.900 38.460 0.106 0.000 1.166 148 Y HN 0.369 nan 8.280 nan 0.000 0.464 149 I N 4.723 125.417 120.570 0.206 0.000 2.329 149 I HA 0.049 4.229 4.170 0.017 0.000 0.295 149 I C -0.136 176.064 176.117 0.138 0.000 1.109 149 I CA -0.385 61.008 61.300 0.154 0.000 1.297 149 I CB 0.296 38.342 38.000 0.077 0.000 1.433 149 I HN 0.344 nan 8.210 nan 0.000 0.509 150 V N 7.100 127.089 119.914 0.126 0.000 2.400 150 V HA -0.082 4.049 4.120 0.017 0.000 0.263 150 V C 0.664 176.784 176.094 0.043 0.000 1.026 150 V CA 0.299 62.640 62.300 0.068 0.000 1.077 150 V CB 0.448 32.292 31.823 0.035 0.000 1.054 150 V HN 0.841 nan 8.190 nan 0.000 0.477 151 C N 4.524 123.846 119.300 0.036 0.000 2.484 151 C HA 0.924 5.394 4.460 0.017 0.000 0.409 151 C C 0.628 175.615 174.990 -0.006 0.000 1.434 151 C CA 0.182 59.215 59.018 0.024 0.000 1.913 151 C CB 2.026 29.789 27.740 0.039 0.000 2.028 151 C HN 0.947 nan 8.230 nan 0.000 0.516 152 S N -1.441 114.261 115.700 0.003 0.000 2.643 152 S HA 0.446 4.927 4.470 0.017 0.000 0.266 152 S C 0.063 174.670 174.600 0.011 0.000 1.130 152 S CA 0.312 58.502 58.200 -0.016 0.000 0.817 152 S CB 0.274 63.448 63.200 -0.044 0.000 1.107 152 S HN 1.424 nan 8.310 nan 0.000 0.471 153 G N 1.128 109.933 108.800 0.008 0.000 3.302 153 G HA2 0.222 4.192 3.960 0.017 0.000 0.220 153 G HA3 0.222 4.192 3.960 0.017 0.000 0.220 153 G C 0.107 175.021 174.900 0.024 0.000 1.297 153 G CA 0.334 45.452 45.100 0.030 0.000 1.213 153 G HN 0.562 nan 8.290 nan 0.000 0.508 154 E N -0.052 120.161 120.200 0.022 0.000 2.272 154 E HA 0.218 4.578 4.350 0.017 0.000 0.269 154 E C 0.962 177.583 176.600 0.035 0.000 0.877 154 E CA -0.858 55.555 56.400 0.021 0.000 0.755 154 E CB 1.369 31.075 29.700 0.010 0.000 1.192 154 E HN 0.023 nan 8.360 nan 0.000 0.422 155 M N 3.925 123.543 119.600 0.031 0.000 2.195 155 M HA -0.197 4.293 4.480 0.017 0.000 0.260 155 M C 0.987 177.332 176.300 0.075 0.000 1.066 155 M CA 1.549 56.874 55.300 0.042 0.000 1.089 155 M CB 0.091 32.698 32.600 0.011 0.000 1.377 155 M HN 0.528 nan 8.290 nan 0.000 0.411 156 M N 0.229 119.864 119.600 0.057 0.000 2.073 156 M HA -0.013 4.477 4.480 0.017 0.000 0.259 156 M C 2.540 178.913 176.300 0.121 0.000 1.079 156 M CA 1.769 57.126 55.300 0.096 0.000 1.131 156 M CB -1.974 30.656 32.600 0.051 0.000 1.316 156 M HN 0.399 nan 8.290 nan 0.000 0.415 157 A N 1.067 123.927 122.820 0.067 0.000 1.923 157 A HA -0.299 4.031 4.320 0.017 0.000 0.222 157 A C 2.195 179.817 177.584 0.062 0.000 1.258 157 A CA 2.699 54.767 52.037 0.051 0.000 0.670 157 A CB -0.769 18.248 19.000 0.029 0.000 0.834 157 A HN 0.449 nan 8.150 nan 0.000 0.470 158 M N -2.217 117.428 119.600 0.075 0.000 2.163 158 M HA -0.202 4.288 4.480 0.017 0.000 0.258 158 M C 2.133 178.483 176.300 0.083 0.000 1.071 158 M CA 1.963 57.310 55.300 0.079 0.000 1.093 158 M CB -1.882 30.779 32.600 0.102 0.000 1.285 158 M HN 0.580 nan 8.290 nan 0.000 0.420 159 Y N 0.635 120.937 120.300 0.003 0.000 2.151 159 Y HA -0.221 4.337 4.550 0.013 0.000 0.284 159 Y C 2.376 178.276 175.900 -0.000 0.000 1.166 159 Y CA 2.103 60.203 58.100 0.000 0.000 1.163 159 Y CB -0.650 37.808 38.460 -0.003 0.000 0.974 159 Y HN 0.267 nan 8.280 nan 0.000 0.511 160 A N 0.319 123.152 122.820 0.021 0.000 1.849 160 A HA -0.226 4.104 4.320 0.017 0.000 0.217 160 A C 2.516 180.047 177.584 -0.089 0.000 1.202 160 A CA 2.572 54.589 52.037 -0.034 0.000 0.629 160 A CB -1.735 17.279 19.000 0.023 0.000 0.834 160 A HN 0.611 nan 8.150 nan 0.000 0.447 161 A N 0.142 122.938 122.820 -0.041 0.000 1.894 161 A HA -0.384 3.946 4.320 0.017 0.000 0.220 161 A C 2.055 179.587 177.584 -0.088 0.000 1.237 161 A CA 2.772 54.786 52.037 -0.038 0.000 0.660 161 A CB -1.082 17.912 19.000 -0.010 0.000 0.835 161 A HN 0.619 nan 8.150 nan 0.000 0.461 162 N N 0.323 118.945 118.700 -0.129 0.000 2.061 162 N HA -0.171 4.579 4.740 0.017 0.000 0.193 162 N C 1.552 176.948 175.510 -0.190 0.000 1.030 162 N CA 2.024 54.976 53.050 -0.164 0.000 0.856 162 N CB -0.562 37.800 38.487 -0.207 0.000 1.023 162 N HN 0.620 nan 8.380 nan 0.000 0.424 163 N N 0.717 119.261 118.700 -0.260 0.000 2.106 163 N HA -0.071 4.679 4.740 0.017 0.000 0.188 163 N C 1.774 177.212 175.510 -0.119 0.000 1.029 163 N CA 1.067 54.000 53.050 -0.196 0.000 0.848 163 N CB -0.340 38.020 38.487 -0.211 0.000 1.007 163 N HN 0.401 nan 8.380 nan 0.000 0.423 164 I N 0.983 121.488 120.570 -0.109 0.000 3.055 164 I HA -0.190 3.990 4.170 0.017 0.000 0.277 164 I C 1.529 177.558 176.117 -0.148 0.000 1.306 164 I CA 0.573 61.799 61.300 -0.123 0.000 1.426 164 I CB -0.312 37.634 38.000 -0.090 0.000 1.081 164 I HN 0.017 nan 8.210 nan 0.000 0.502 165 S N 0.795 116.428 115.700 -0.112 0.000 2.438 165 S HA 0.019 4.499 4.470 0.017 0.000 0.220 165 S C 1.880 176.441 174.600 -0.065 0.000 1.045 165 S CA 0.077 58.222 58.200 -0.092 0.000 0.940 165 S CB 0.028 63.181 63.200 -0.079 0.000 0.863 165 S HN 0.345 nan 8.310 nan 0.000 0.539 166 K N 2.137 122.502 120.400 -0.059 0.000 2.218 166 K HA -0.058 4.272 4.320 0.017 0.000 0.205 166 K C 2.009 178.612 176.600 0.004 0.000 1.046 166 K CA 1.262 57.532 56.287 -0.028 0.000 0.933 166 K CB -1.339 31.141 32.500 -0.033 0.000 0.728 166 K HN 0.402 nan 8.250 nan 0.000 0.454 167 G N 3.510 112.296 108.800 -0.024 0.000 2.777 167 G HA2 -0.284 3.686 3.960 0.017 0.000 0.217 167 G HA3 -0.284 3.686 3.960 0.017 0.000 0.217 167 G C 1.591 176.511 174.900 0.034 0.000 1.295 167 G CA 1.527 46.619 45.100 -0.013 0.000 0.800 167 G HN 0.183 nan 8.290 nan 0.000 0.637 168 I N 0.615 121.153 120.570 -0.052 0.000 2.087 168 I HA -0.215 3.965 4.170 0.017 0.000 0.240 168 I C 2.957 179.110 176.117 0.059 0.000 1.054 168 I CA 1.193 62.472 61.300 -0.035 0.000 1.311 168 I CB -1.631 36.320 38.000 -0.082 0.000 1.024 168 I HN 0.068 nan 8.210 nan 0.000 0.402 169 V N 1.627 121.559 119.914 0.030 0.000 2.250 169 V HA -0.320 3.810 4.120 0.017 0.000 0.253 169 V C 2.677 178.807 176.094 0.059 0.000 1.065 169 V CA 2.093 64.412 62.300 0.032 0.000 1.039 169 V CB -0.685 31.142 31.823 0.007 0.000 0.647 169 V HN 0.430 nan 8.190 nan 0.000 0.446 170 K N -1.269 119.188 120.400 0.095 0.000 2.286 170 K HA -0.192 4.138 4.320 0.017 0.000 0.203 170 K C 1.729 178.280 176.600 -0.082 0.000 1.045 170 K CA 1.809 58.101 56.287 0.009 0.000 0.935 170 K CB -0.379 32.121 32.500 0.001 0.000 0.737 170 K HN 0.642 nan 8.250 nan 0.000 0.460 171 Y N -0.709 119.574 120.300 -0.028 0.000 2.535 171 Y HA 0.253 4.811 4.550 0.013 0.000 0.264 171 Y C 2.224 178.109 175.900 -0.024 0.000 1.087 171 Y CA 0.151 58.236 58.100 -0.025 0.000 1.285 171 Y CB -0.218 38.226 38.460 -0.027 0.000 1.200 171 Y HN -0.052 nan 8.280 nan 0.000 0.514 172 A N 1.061 123.960 122.820 0.132 0.000 1.978 172 A HA -0.289 4.041 4.320 0.017 0.000 0.220 172 A C 1.973 179.580 177.584 0.039 0.000 1.170 172 A CA 2.043 54.118 52.037 0.063 0.000 0.636 172 A CB -1.603 17.414 19.000 0.028 0.000 0.810 172 A HN 0.550 nan 8.150 nan 0.000 0.448 173 N N -0.685 118.031 118.700 0.026 0.000 2.573 173 N HA 0.193 4.943 4.740 0.017 0.000 0.187 173 N C 1.790 177.301 175.510 0.001 0.000 1.107 173 N CA 2.008 55.060 53.050 0.004 0.000 0.918 173 N CB -0.683 37.796 38.487 -0.014 0.000 0.966 173 N HN 0.855 nan 8.380 nan 0.000 0.448 174 S N -0.803 114.909 115.700 0.020 0.000 2.650 174 S HA 0.614 5.094 4.470 0.017 0.000 0.182 174 S C 1.624 176.245 174.600 0.036 0.000 0.832 174 S CA 0.842 59.056 58.200 0.023 0.000 0.860 174 S CB -0.485 62.737 63.200 0.038 0.000 0.818 174 S HN 0.746 nan 8.310 nan 0.000 0.600 175 G N 0.084 108.920 108.800 0.061 0.000 3.019 175 G HA2 0.439 4.410 3.960 0.017 0.000 0.152 175 G HA3 0.439 4.410 3.960 0.017 0.000 0.152 175 G C 0.596 175.517 174.900 0.036 0.000 1.320 175 G CA 0.898 46.026 45.100 0.046 0.000 1.013 175 G HN 0.773 nan 8.290 nan 0.000 0.593 176 S N -0.262 115.457 115.700 0.031 0.000 2.554 176 S HA 0.219 4.699 4.470 0.017 0.000 0.226 176 S C 0.697 175.307 174.600 0.016 0.000 0.980 176 S CA 0.024 58.238 58.200 0.023 0.000 0.939 176 S CB -0.203 63.012 63.200 0.024 0.000 0.832 176 S HN 0.887 nan 8.310 nan 0.000 0.486 177 V N 1.508 121.429 119.914 0.012 0.000 2.540 177 V HA 0.426 4.557 4.120 0.017 0.000 0.297 177 V C 0.100 176.180 176.094 -0.024 0.000 1.024 177 V CA -0.405 61.888 62.300 -0.012 0.000 1.105 177 V CB -0.527 31.271 31.823 -0.042 0.000 0.938 177 V HN 0.414 nan 8.190 nan 0.000 0.482 178 R N 3.542 124.018 120.500 -0.040 0.000 2.739 178 R HA 0.651 5.002 4.340 0.017 0.000 0.271 178 R C -1.599 174.626 176.300 -0.126 0.000 1.010 178 R CA -1.111 54.950 56.100 -0.065 0.000 0.897 178 R CB 2.206 32.480 30.300 -0.044 0.000 1.236 178 R HN 0.663 nan 8.270 nan 0.000 0.466 179 L N 1.319 122.448 121.223 -0.156 0.000 2.264 179 L HA 0.416 4.766 4.340 0.017 0.000 0.287 179 L C 0.932 177.610 176.870 -0.319 0.000 1.039 179 L CA 0.334 55.029 54.840 -0.240 0.000 0.829 179 L CB 1.283 43.248 42.059 -0.156 0.000 1.211 179 L HN 0.875 nan 8.230 nan 0.000 0.427 180 G N 3.536 111.927 108.800 -0.683 0.000 2.459 180 G HA2 0.311 4.281 3.960 0.017 0.000 0.217 180 G HA3 0.311 4.281 3.960 0.017 0.000 0.217 180 G C 0.610 175.362 174.900 -0.246 0.000 1.183 180 G CA 0.763 45.473 45.100 -0.650 0.000 0.776 180 G HN 1.238 nan 8.290 nan 0.000 0.552 181 G N -2.005 106.662 108.800 -0.222 0.000 2.320 181 G HA2 0.423 4.393 3.960 0.017 0.000 0.297 181 G HA3 0.423 4.393 3.960 0.017 0.000 0.297 181 G C -1.345 173.633 174.900 0.129 0.000 1.344 181 G CA -0.787 44.325 45.100 0.020 0.000 0.851 181 G HN 0.293 nan 8.290 nan 0.000 0.567 182 L N -0.415 120.877 121.223 0.114 0.000 2.543 182 L HA 0.713 5.063 4.340 0.017 0.000 0.231 182 L C 1.007 177.963 176.870 0.144 0.000 1.194 182 L CA -0.578 54.333 54.840 0.118 0.000 0.823 182 L CB 0.355 42.461 42.059 0.078 0.000 1.374 182 L HN 0.544 nan 8.230 nan 0.000 0.507 183 I N 0.349 120.981 120.570 0.104 0.000 2.743 183 I HA 0.039 4.219 4.170 0.017 0.000 0.268 183 I C -0.772 175.355 176.117 0.017 0.000 1.441 183 I CA -0.376 60.975 61.300 0.086 0.000 0.912 183 I CB 1.236 39.276 38.000 0.067 0.000 1.410 183 I HN 0.500 nan 8.210 nan 0.000 0.540 184 C N 4.064 123.384 119.300 0.034 0.000 2.419 184 C HA -0.027 4.443 4.460 0.017 0.000 0.398 184 C C 0.789 175.600 174.990 -0.299 0.000 1.498 184 C CA 0.778 59.758 59.018 -0.063 0.000 1.494 184 C CB -1.214 26.567 27.740 0.068 0.000 2.485 184 C HN 0.720 nan 8.230 nan 0.000 0.608 185 N N 2.947 121.471 118.700 -0.293 0.000 2.492 185 N HA 0.341 5.091 4.740 0.017 0.000 0.289 185 N C -0.708 174.512 175.510 -0.483 0.000 1.133 185 N CA -0.210 52.622 53.050 -0.364 0.000 0.961 185 N CB 1.205 39.577 38.487 -0.191 0.000 1.186 185 N HN 0.736 nan 8.380 nan 0.000 0.493 186 S N 0.277 115.670 115.700 -0.512 0.000 2.505 186 S HA 0.211 4.691 4.470 0.017 0.000 0.276 186 S C 0.133 174.631 174.600 -0.170 0.000 1.274 186 S CA -0.366 57.591 58.200 -0.405 0.000 1.053 186 S CB 0.368 63.362 63.200 -0.342 0.000 0.919 186 S HN 0.470 nan 8.310 nan 0.000 0.490 187 R N 3.143 123.585 120.500 -0.097 0.000 2.668 187 R HA 0.367 4.717 4.340 0.017 0.000 0.435 187 R C 0.505 176.806 176.300 0.001 0.000 1.059 187 R CA -0.238 55.836 56.100 -0.042 0.000 1.073 187 R CB -1.427 28.849 30.300 -0.040 0.000 1.401 187 R HN 0.987 nan 8.270 nan 0.000 0.590 188 N N -0.660 118.056 118.700 0.026 0.000 2.853 188 N HA -0.191 4.559 4.740 0.017 0.000 0.239 188 N C -0.099 175.444 175.510 0.054 0.000 0.967 188 N CA 1.569 54.646 53.050 0.046 0.000 0.973 188 N CB -1.164 37.337 38.487 0.023 0.000 1.104 188 N HN 0.401 nan 8.380 nan 0.000 0.602 189 T N 1.315 115.901 114.554 0.055 0.000 2.939 189 T HA -0.102 4.258 4.350 0.017 0.000 0.312 189 T C 1.213 175.950 174.700 0.061 0.000 1.064 189 T CA 0.489 62.620 62.100 0.053 0.000 1.136 189 T CB 0.872 69.774 68.868 0.057 0.000 1.035 189 T HN 0.156 nan 8.240 nan 0.000 0.538 190 D N 2.271 122.696 120.400 0.042 0.000 2.240 190 D HA -0.166 4.484 4.640 0.017 0.000 0.204 190 D C 1.385 177.710 176.300 0.041 0.000 1.018 190 D CA 1.518 55.539 54.000 0.035 0.000 0.887 190 D CB 0.102 40.916 40.800 0.023 0.000 1.087 190 D HN 0.565 nan 8.370 nan 0.000 0.464 191 R N 0.572 121.095 120.500 0.039 0.000 3.534 191 R HA 0.385 4.735 4.340 0.017 0.000 0.312 191 R C 1.078 177.416 176.300 0.063 0.000 1.419 191 R CA -0.130 55.993 56.100 0.038 0.000 1.262 191 R CB -0.445 29.864 30.300 0.014 0.000 1.437 191 R HN 0.235 nan 8.270 nan 0.000 0.627 192 E N 1.170 121.436 120.200 0.110 0.000 2.012 192 E HA -0.252 4.108 4.350 0.017 0.000 0.197 192 E C 0.663 177.370 176.600 0.179 0.000 1.007 192 E CA 1.620 58.120 56.400 0.166 0.000 0.816 192 E CB 0.055 29.930 29.700 0.291 0.000 0.762 192 E HN 0.446 nan 8.360 nan 0.000 0.451 193 D N 0.355 120.866 120.400 0.186 0.000 2.958 193 D HA -0.282 4.368 4.640 0.017 0.000 0.309 193 D C 1.701 178.033 176.300 0.053 0.000 1.093 193 D CA 2.273 56.295 54.000 0.038 0.000 1.071 193 D CB -0.361 40.367 40.800 -0.120 0.000 1.220 193 D HN 0.348 nan 8.370 nan 0.000 0.496 194 E N -0.089 120.123 120.200 0.020 0.000 2.130 194 E HA -0.207 4.153 4.350 0.017 0.000 0.196 194 E C 2.433 179.058 176.600 0.042 0.000 0.998 194 E CA 0.623 57.036 56.400 0.022 0.000 0.806 194 E CB -0.300 29.406 29.700 0.011 0.000 0.738 194 E HN 0.305 nan 8.360 nan 0.000 0.459 195 L N 1.299 122.556 121.223 0.057 0.000 1.970 195 L HA -0.201 4.149 4.340 0.017 0.000 0.212 195 L C 2.249 179.155 176.870 0.061 0.000 1.071 195 L CA 1.462 56.336 54.840 0.056 0.000 0.751 195 L CB -0.319 41.775 42.059 0.059 0.000 0.889 195 L HN 0.037 nan 8.230 nan 0.000 0.432 196 I N 0.094 120.715 120.570 0.084 0.000 2.248 196 I HA -0.336 3.844 4.170 0.017 0.000 0.248 196 I C 2.567 178.726 176.117 0.069 0.000 1.107 196 I CA 1.371 62.721 61.300 0.084 0.000 1.373 196 I CB -1.266 36.807 38.000 0.121 0.000 1.055 196 I HN 0.308 nan 8.210 nan 0.000 0.418 197 I N 0.684 121.293 120.570 0.065 0.000 2.226 197 I HA -0.287 3.893 4.170 0.017 0.000 0.245 197 I C 2.692 178.829 176.117 0.034 0.000 1.100 197 I CA 1.442 62.770 61.300 0.046 0.000 1.374 197 I CB -0.869 37.151 38.000 0.034 0.000 1.057 197 I HN 0.164 nan 8.210 nan 0.000 0.413 198 A N 1.052 123.892 122.820 0.033 0.000 1.908 198 A HA -0.216 4.115 4.320 0.017 0.000 0.218 198 A C 2.227 179.826 177.584 0.025 0.000 1.181 198 A CA 1.543 53.595 52.037 0.026 0.000 0.627 198 A CB -0.763 18.253 19.000 0.026 0.000 0.818 198 A HN 0.272 nan 8.150 nan 0.000 0.445 199 L N -0.587 120.654 121.223 0.030 0.000 1.921 199 L HA -0.116 4.234 4.340 0.017 0.000 0.219 199 L C 2.994 179.876 176.870 0.020 0.000 1.081 199 L CA 2.249 57.104 54.840 0.026 0.000 0.771 199 L CB -1.192 40.885 42.059 0.030 0.000 0.888 199 L HN 0.426 nan 8.230 nan 0.000 0.433 200 A N -0.533 122.303 122.820 0.026 0.000 1.916 200 A HA -0.424 3.906 4.320 0.017 0.000 0.224 200 A C 2.237 179.829 177.584 0.014 0.000 1.366 200 A CA 2.757 54.807 52.037 0.022 0.000 0.692 200 A CB -1.414 17.606 19.000 0.034 0.000 0.841 200 A HN 0.701 nan 8.150 nan 0.000 0.480 201 N N -0.755 117.954 118.700 0.016 0.000 2.005 201 N HA -0.221 4.529 4.740 0.017 0.000 0.199 201 N C 1.821 177.336 175.510 0.008 0.000 1.054 201 N CA 2.007 55.064 53.050 0.012 0.000 0.864 201 N CB -0.265 38.229 38.487 0.013 0.000 1.063 201 N HN 0.480 nan 8.380 nan 0.000 0.428 202 K N 0.479 120.885 120.400 0.009 0.000 2.089 202 K HA -0.190 4.140 4.320 0.017 0.000 0.210 202 K C 2.073 178.674 176.600 0.001 0.000 1.048 202 K CA 0.922 57.213 56.287 0.006 0.000 0.926 202 K CB -0.369 32.137 32.500 0.009 0.000 0.714 202 K HN 0.148 nan 8.250 nan 0.000 0.448 203 L N -0.800 120.423 121.223 -0.000 0.000 1.961 203 L HA -0.107 4.243 4.340 0.017 0.000 0.209 203 L C 1.770 178.634 176.870 -0.010 0.000 1.075 203 L CA 2.572 57.407 54.840 -0.008 0.000 0.749 203 L CB -0.849 41.204 42.059 -0.010 0.000 0.890 203 L HN 0.539 nan 8.230 nan 0.000 0.433 204 G N -3.053 105.743 108.800 -0.007 0.000 3.290 204 G HA2 -0.085 3.885 3.960 0.017 0.000 0.220 204 G HA3 -0.085 3.885 3.960 0.017 0.000 0.220 204 G C 0.378 175.273 174.900 -0.009 0.000 0.940 204 G CA 0.221 45.316 45.100 -0.008 0.000 0.884 204 G HN 0.445 nan 8.290 nan 0.000 0.649 205 T N 0.093 114.643 114.554 -0.006 0.000 2.804 205 T HA 0.680 5.040 4.350 0.017 0.000 0.272 205 T C 0.039 174.748 174.700 0.014 0.000 0.986 205 T CA 0.336 62.434 62.100 -0.004 0.000 0.999 205 T CB 1.393 70.251 68.868 -0.016 0.000 1.307 205 T HN 0.483 nan 8.240 nan 0.000 0.586 206 Q N 0.573 120.389 119.800 0.027 0.000 2.252 206 Q HA 0.526 4.877 4.340 0.017 0.000 0.256 206 Q C -0.625 175.414 176.000 0.065 0.000 1.020 206 Q CA -1.014 54.815 55.803 0.043 0.000 0.913 206 Q CB 1.481 30.249 28.738 0.050 0.000 1.286 206 Q HN 0.647 nan 8.270 nan 0.000 0.480 207 M N 2.579 122.223 119.600 0.073 0.000 2.289 207 M HA 0.195 4.685 4.480 0.017 0.000 0.354 207 M C -0.462 175.910 176.300 0.120 0.000 1.210 207 M CA -0.347 55.015 55.300 0.104 0.000 1.174 207 M CB 0.261 32.928 32.600 0.113 0.000 1.297 207 M HN 0.881 nan 8.290 nan 0.000 0.423 208 I N 3.009 123.669 120.570 0.151 0.000 2.121 208 I HA -0.291 3.889 4.170 0.017 0.000 0.243 208 I C 1.101 177.309 176.117 0.151 0.000 1.047 208 I CA 1.981 63.374 61.300 0.156 0.000 1.308 208 I CB -0.409 37.721 38.000 0.217 0.000 1.015 208 I HN 0.758 nan 8.210 nan 0.000 0.410 209 H N -3.345 115.778 119.070 0.089 0.000 2.933 209 H HA 0.413 4.979 4.556 0.017 0.000 0.310 209 H C -1.590 173.831 175.328 0.156 0.000 1.351 209 H CA -1.089 55.015 56.048 0.093 0.000 1.137 209 H CB 1.735 31.523 29.762 0.043 0.000 1.853 209 H HN -0.162 nan 8.280 nan 0.000 0.539 210 F N 2.361 122.595 119.950 0.474 0.000 2.574 210 F HA 0.496 5.034 4.527 0.017 0.000 0.313 210 F C -2.004 173.806 175.800 0.016 0.000 1.130 210 F CA -0.643 57.456 58.000 0.165 0.000 0.936 210 F CB 1.326 40.393 39.000 0.112 0.000 1.219 210 F HN 0.212 nan 8.300 nan 0.000 0.445 211 V N 7.285 126.915 119.914 -0.473 0.000 2.328 211 V HA 0.444 4.574 4.120 0.017 0.000 0.278 211 V C -2.148 173.702 176.094 -0.407 0.000 1.021 211 V CA -1.890 60.168 62.300 -0.404 0.000 0.838 211 V CB 0.786 32.375 31.823 -0.389 0.000 0.999 211 V HN 0.641 nan 8.190 nan 0.000 0.447 212 P HA 0.103 nan 4.420 nan 0.000 0.270 212 P C -0.483 176.769 177.300 -0.079 0.000 1.223 212 P CA -0.455 62.673 63.100 0.046 0.000 0.785 212 P CB 0.878 32.626 31.700 0.080 0.000 0.923 213 R N 2.056 122.534 120.500 -0.036 0.000 2.204 213 R HA 0.249 4.599 4.340 0.017 0.000 0.341 213 R C -1.110 175.174 176.300 -0.028 0.000 1.035 213 R CA -0.244 55.829 56.100 -0.045 0.000 0.887 213 R CB -0.357 29.922 30.300 -0.035 0.000 1.114 213 R HN 0.415 nan 8.270 nan 0.000 0.473 214 D N 3.477 123.856 120.400 -0.034 0.000 2.469 214 D HA 0.156 4.806 4.640 0.017 0.000 0.251 214 D C 0.277 176.555 176.300 -0.036 0.000 1.173 214 D CA -0.617 53.367 54.000 -0.027 0.000 0.882 214 D CB 0.993 41.779 40.800 -0.023 0.000 1.129 214 D HN 0.595 nan 8.370 nan 0.000 0.549 215 N N 1.923 120.601 118.700 -0.037 0.000 2.268 215 N HA -0.388 4.362 4.740 0.017 0.000 0.180 215 N C 1.811 177.265 175.510 -0.093 0.000 0.826 215 N CA 1.885 54.904 53.050 -0.051 0.000 0.913 215 N CB -0.446 38.020 38.487 -0.035 0.000 1.033 215 N HN 0.307 nan 8.380 nan 0.000 0.919 216 V N 0.759 120.614 119.914 -0.098 0.000 2.257 216 V HA -0.344 3.787 4.120 0.017 0.000 0.257 216 V C 2.041 177.985 176.094 -0.251 0.000 1.077 216 V CA 2.397 64.586 62.300 -0.185 0.000 1.063 216 V CB -0.547 31.225 31.823 -0.086 0.000 0.664 216 V HN 0.348 nan 8.190 nan 0.000 0.450 217 V N -1.176 118.665 119.914 -0.122 0.000 2.215 217 V HA -0.412 3.718 4.120 0.017 0.000 0.246 217 V C 2.268 178.279 176.094 -0.139 0.000 1.047 217 V CA 2.649 64.892 62.300 -0.095 0.000 0.999 217 V CB -1.395 30.417 31.823 -0.019 0.000 0.635 217 V HN 0.604 nan 8.190 nan 0.000 0.450 218 Q N -0.052 119.686 119.800 -0.103 0.000 2.065 218 Q HA -0.317 4.033 4.340 0.017 0.000 0.213 218 Q C 2.617 178.539 176.000 -0.131 0.000 1.012 218 Q CA 3.514 59.260 55.803 -0.095 0.000 0.876 218 Q CB -0.218 28.477 28.738 -0.073 0.000 0.954 218 Q HN 0.637 nan 8.270 nan 0.000 0.413 219 R N -0.537 119.854 120.500 -0.182 0.000 2.105 219 R HA -0.113 4.237 4.340 0.017 0.000 0.239 219 R C 2.276 178.367 176.300 -0.348 0.000 1.135 219 R CA 1.059 57.011 56.100 -0.247 0.000 0.967 219 R CB -1.570 28.545 30.300 -0.308 0.000 0.861 219 R HN 0.570 nan 8.270 nan 0.000 0.442 220 A N 1.376 123.943 122.820 -0.421 0.000 1.865 220 A HA -0.241 4.090 4.320 0.017 0.000 0.217 220 A C 2.182 179.687 177.584 -0.131 0.000 1.191 220 A CA 1.831 53.672 52.037 -0.328 0.000 0.623 220 A CB -0.539 18.307 19.000 -0.257 0.000 0.826 220 A HN 0.619 nan 8.150 nan 0.000 0.444 221 E N -0.498 119.632 120.200 -0.117 0.000 2.005 221 E HA -0.184 4.176 4.350 0.017 0.000 0.198 221 E C 1.767 178.342 176.600 -0.042 0.000 1.010 221 E CA 1.139 57.495 56.400 -0.073 0.000 0.825 221 E CB -0.350 29.306 29.700 -0.072 0.000 0.769 221 E HN 0.381 nan 8.360 nan 0.000 0.456 222 I N 0.870 121.413 120.570 -0.045 0.000 2.545 222 I HA -0.314 3.866 4.170 0.017 0.000 0.266 222 I C 2.057 178.174 176.117 -0.000 0.000 1.139 222 I CA 1.551 62.837 61.300 -0.024 0.000 1.434 222 I CB -0.495 37.487 38.000 -0.029 0.000 1.115 222 I HN 0.089 nan 8.210 nan 0.000 0.459 223 R N -0.456 120.049 120.500 0.008 0.000 2.265 223 R HA 0.127 4.477 4.340 0.017 0.000 0.194 223 R C 0.578 176.906 176.300 0.046 0.000 0.931 223 R CA 0.027 56.154 56.100 0.044 0.000 1.032 223 R CB 0.290 30.653 30.300 0.105 0.000 0.980 223 R HN 0.103 nan 8.270 nan 0.000 0.497 224 R N 0.376 120.899 120.500 0.037 0.000 3.056 224 R HA -0.128 4.222 4.340 0.017 0.000 0.264 224 R C -1.496 174.894 176.300 0.151 0.000 1.005 224 R CA 1.028 57.164 56.100 0.061 0.000 0.665 224 R CB -1.306 29.032 30.300 0.064 0.000 1.296 224 R HN 0.381 nan 8.270 nan 0.000 0.404 225 M N -3.208 116.434 119.600 0.070 0.000 3.202 225 M HA 0.245 4.736 4.480 0.017 0.000 0.251 225 M C -0.556 175.711 176.300 -0.056 0.000 0.835 225 M CA -0.482 54.863 55.300 0.076 0.000 0.812 225 M CB 0.553 33.302 32.600 0.248 0.000 1.554 225 M HN 0.040 nan 8.290 nan 0.000 0.578 226 T N -0.298 114.158 114.554 -0.164 0.000 2.856 226 T HA 0.272 4.632 4.350 0.017 0.000 0.329 226 T C 0.986 175.605 174.700 -0.136 0.000 1.094 226 T CA -0.222 61.729 62.100 -0.248 0.000 1.112 226 T CB 0.552 69.158 68.868 -0.435 0.000 1.009 226 T HN 0.577 nan 8.240 nan 0.000 0.550 227 V N 1.239 121.057 119.914 -0.161 0.000 2.878 227 V HA -0.047 4.083 4.120 0.017 0.000 0.250 227 V C 2.429 178.544 176.094 0.035 0.000 1.075 227 V CA 0.509 62.778 62.300 -0.052 0.000 1.096 227 V CB -0.743 31.033 31.823 -0.079 0.000 0.724 227 V HN 0.760 nan 8.190 nan 0.000 0.467 228 I N 0.706 121.242 120.570 -0.056 0.000 2.058 228 I HA -0.274 3.906 4.170 0.017 0.000 0.235 228 I C 2.588 178.748 176.117 0.071 0.000 1.053 228 I CA 2.114 63.425 61.300 0.018 0.000 1.313 228 I CB -1.171 36.808 38.000 -0.034 0.000 1.039 228 I HN 0.452 nan 8.210 nan 0.000 0.396 229 E N -0.083 120.080 120.200 -0.061 0.000 2.147 229 E HA -0.324 4.036 4.350 0.017 0.000 0.199 229 E C 2.387 179.048 176.600 0.101 0.000 1.005 229 E CA 1.828 58.237 56.400 0.015 0.000 0.810 229 E CB -0.381 29.141 29.700 -0.298 0.000 0.736 229 E HN 0.482 nan 8.360 nan 0.000 0.460 230 Y N 0.475 120.758 120.300 -0.029 0.000 2.114 230 Y HA -0.139 4.421 4.550 0.017 0.000 0.284 230 Y C 0.725 176.634 175.900 0.015 0.000 1.143 230 Y CA 1.843 59.939 58.100 -0.008 0.000 1.135 230 Y CB 0.547 38.997 38.460 -0.017 0.000 0.980 230 Y HN -0.062 nan 8.280 nan 0.000 0.499 231 D N -1.171 119.366 120.400 0.228 0.000 2.826 231 D HA 0.138 4.788 4.640 0.017 0.000 0.239 231 D C -2.354 174.029 176.300 0.139 0.000 1.329 231 D CA -1.232 52.853 54.000 0.143 0.000 0.854 231 D CB 0.852 41.808 40.800 0.260 0.000 1.494 231 D HN 0.041 nan 8.370 nan 0.000 0.540 232 P HA -0.160 nan 4.420 nan 0.000 0.218 232 P C 1.292 178.648 177.300 0.093 0.000 1.146 232 P CA 0.703 63.868 63.100 0.109 0.000 0.813 232 P CB 0.464 32.225 31.700 0.102 0.000 0.778 233 K N -0.383 120.063 120.400 0.077 0.000 2.432 233 K HA 0.133 4.463 4.320 0.017 0.000 0.196 233 K C 0.973 177.616 176.600 0.073 0.000 1.038 233 K CA 0.062 56.387 56.287 0.063 0.000 0.986 233 K CB -0.555 31.971 32.500 0.044 0.000 0.782 233 K HN 0.083 nan 8.250 nan 0.000 0.485 234 A N 1.343 124.222 122.820 0.100 0.000 2.520 234 A HA -0.038 4.292 4.320 0.017 0.000 0.235 234 A C 1.521 179.154 177.584 0.083 0.000 1.065 234 A CA 0.419 52.520 52.037 0.107 0.000 0.764 234 A CB 0.575 19.668 19.000 0.156 0.000 1.002 234 A HN 0.161 nan 8.150 nan 0.000 0.502 235 K N 1.122 121.558 120.400 0.061 0.000 1.991 235 K HA -0.227 4.103 4.320 0.017 0.000 0.212 235 K C 2.126 178.744 176.600 0.029 0.000 1.049 235 K CA 2.413 58.724 56.287 0.040 0.000 0.932 235 K CB -1.123 31.392 32.500 0.025 0.000 0.717 235 K HN 0.881 nan 8.250 nan 0.000 0.441 236 Q N 0.206 120.016 119.800 0.017 0.000 2.197 236 Q HA -0.175 4.175 4.340 0.017 0.000 0.211 236 Q C 1.974 177.990 176.000 0.027 0.000 0.993 236 Q CA 2.508 58.285 55.803 -0.043 0.000 0.883 236 Q CB -0.878 27.865 28.738 0.008 0.000 0.916 236 Q HN 0.626 nan 8.270 nan 0.000 0.418 237 A N 0.974 123.883 122.820 0.149 0.000 1.873 237 A HA -0.280 4.050 4.320 0.017 0.000 0.218 237 A C 1.756 179.428 177.584 0.146 0.000 1.193 237 A CA 2.069 54.231 52.037 0.208 0.000 0.629 237 A CB -1.008 18.082 19.000 0.149 0.000 0.826 237 A HN 0.675 nan 8.150 nan 0.000 0.447 238 D N -0.404 120.047 120.400 0.085 0.000 2.218 238 D HA -0.148 4.502 4.640 0.017 0.000 0.204 238 D C 1.591 177.920 176.300 0.049 0.000 0.976 238 D CA 0.981 55.023 54.000 0.070 0.000 0.853 238 D CB -0.429 40.404 40.800 0.054 0.000 0.939 238 D HN 0.418 nan 8.370 nan 0.000 0.481 239 E N 0.774 120.955 120.200 -0.032 0.000 2.048 239 E HA -0.196 4.164 4.350 0.017 0.000 0.202 239 E C 2.165 178.629 176.600 -0.226 0.000 1.021 239 E CA 1.128 57.430 56.400 -0.165 0.000 0.825 239 E CB -0.488 28.986 29.700 -0.377 0.000 0.756 239 E HN 0.467 nan 8.360 nan 0.000 0.454 240 Y N 0.446 120.706 120.300 -0.067 0.000 2.092 240 Y HA -0.157 4.403 4.550 0.017 0.000 0.282 240 Y C 2.692 178.570 175.900 -0.037 0.000 1.126 240 Y CA 1.495 59.531 58.100 -0.106 0.000 1.111 240 Y CB -0.846 37.553 38.460 -0.102 0.000 0.987 240 Y HN -0.018 nan 8.280 nan 0.000 0.489 241 R N 0.557 121.161 120.500 0.173 0.000 2.191 241 R HA -0.349 4.001 4.340 0.017 0.000 0.248 241 R C 2.309 178.675 176.300 0.109 0.000 1.127 241 R CA 2.037 58.207 56.100 0.115 0.000 0.943 241 R CB -1.128 29.234 30.300 0.104 0.000 0.891 241 R HN 0.423 nan 8.270 nan 0.000 0.439 242 A N 0.351 123.252 122.820 0.135 0.000 1.883 242 A HA -0.307 4.024 4.320 0.017 0.000 0.222 242 A C 2.042 179.733 177.584 0.179 0.000 1.339 242 A CA 2.214 54.348 52.037 0.161 0.000 0.692 242 A CB -1.305 17.875 19.000 0.300 0.000 0.845 242 A HN 0.455 nan 8.150 nan 0.000 0.467 243 L N -0.349 121.070 121.223 0.327 0.000 2.081 243 L HA -0.147 4.203 4.340 0.017 0.000 0.212 243 L C 2.611 179.520 176.870 0.064 0.000 1.080 243 L CA 2.549 57.557 54.840 0.280 0.000 0.754 243 L CB -1.230 40.924 42.059 0.158 0.000 0.893 243 L HN 0.468 nan 8.230 nan 0.000 0.433 244 A N -0.482 122.361 122.820 0.039 0.000 1.865 244 A HA -0.247 4.083 4.320 0.017 0.000 0.217 244 A C 2.453 180.047 177.584 0.017 0.000 1.191 244 A CA 2.463 54.492 52.037 -0.014 0.000 0.623 244 A CB -0.741 18.259 19.000 0.000 0.000 0.826 244 A HN 0.491 nan 8.150 nan 0.000 0.444 245 R N 0.056 120.589 120.500 0.054 0.000 2.082 245 R HA -0.126 4.224 4.340 0.017 0.000 0.234 245 R C 2.179 178.515 176.300 0.059 0.000 1.136 245 R CA 1.457 57.595 56.100 0.063 0.000 0.935 245 R CB -1.468 28.867 30.300 0.059 0.000 0.842 245 R HN 0.775 nan 8.270 nan 0.000 0.430 246 K N 0.372 120.804 120.400 0.054 0.000 2.117 246 K HA -0.253 4.077 4.320 0.017 0.000 0.215 246 K C 2.239 178.878 176.600 0.065 0.000 1.053 246 K CA 2.408 58.727 56.287 0.054 0.000 0.935 246 K CB -0.902 31.634 32.500 0.061 0.000 0.719 246 K HN 0.237 nan 8.250 nan 0.000 0.460 247 V N 0.925 120.854 119.914 0.024 0.000 2.323 247 V HA -0.194 3.936 4.120 0.017 0.000 0.244 247 V C 2.400 178.546 176.094 0.085 0.000 1.041 247 V CA 1.519 63.821 62.300 0.004 0.000 1.025 247 V CB -0.474 31.228 31.823 -0.202 0.000 0.656 247 V HN 0.081 nan 8.190 nan 0.000 0.451 248 V N 0.531 120.494 119.914 0.082 0.000 2.278 248 V HA -0.340 3.790 4.120 0.017 0.000 0.251 248 V C 2.114 178.303 176.094 0.159 0.000 1.062 248 V CA 2.467 64.875 62.300 0.179 0.000 1.038 248 V CB -0.793 31.136 31.823 0.176 0.000 0.646 248 V HN 0.602 nan 8.190 nan 0.000 0.447 249 D N -0.473 119.998 120.400 0.118 0.000 2.347 249 D HA -0.031 4.620 4.640 0.017 0.000 0.215 249 D C 0.992 177.356 176.300 0.107 0.000 0.976 249 D CA 0.043 54.103 54.000 0.101 0.000 0.884 249 D CB -0.253 40.592 40.800 0.076 0.000 0.915 249 D HN 0.400 nan 8.370 nan 0.000 0.526 250 N N 1.234 120.015 118.700 0.135 0.000 2.292 250 N HA -0.118 4.632 4.740 0.017 0.000 0.258 250 N C 0.244 175.826 175.510 0.120 0.000 1.261 250 N CA 0.535 53.674 53.050 0.148 0.000 0.845 250 N CB 0.595 39.223 38.487 0.235 0.000 1.064 250 N HN -0.252 nan 8.380 nan 0.000 0.471 251 K N 2.186 122.639 120.400 0.089 0.000 2.562 251 K HA 0.176 4.506 4.320 0.017 0.000 0.201 251 K C -0.155 176.474 176.600 0.049 0.000 1.131 251 K CA -0.475 55.852 56.287 0.067 0.000 1.059 251 K CB -0.039 32.494 32.500 0.056 0.000 0.913 251 K HN 0.494 nan 8.250 nan 0.000 0.563 252 L N 2.246 123.499 121.223 0.050 0.000 2.494 252 L HA 0.500 4.851 4.340 0.017 0.000 0.251 252 L C -0.817 176.054 176.870 0.002 0.000 1.119 252 L CA -0.424 54.432 54.840 0.027 0.000 1.026 252 L CB -0.065 42.013 42.059 0.032 0.000 1.370 252 L HN 0.112 nan 8.230 nan 0.000 0.426 253 L N 4.262 125.482 121.223 -0.005 0.000 2.282 253 L HA 0.692 5.042 4.340 0.017 0.000 0.288 253 L C -0.612 176.239 176.870 -0.031 0.000 1.033 253 L CA -0.735 54.084 54.840 -0.035 0.000 0.807 253 L CB 1.548 43.598 42.059 -0.014 0.000 1.209 253 L HN 0.143 nan 8.230 nan 0.000 0.423 254 V N 3.152 123.035 119.914 -0.051 0.000 3.078 254 V HA 0.394 4.524 4.120 0.017 0.000 0.311 254 V C -0.309 175.760 176.094 -0.041 0.000 1.138 254 V CA -0.686 61.592 62.300 -0.037 0.000 1.007 254 V CB 2.786 34.590 31.823 -0.032 0.000 1.045 254 V HN 0.412 nan 8.190 nan 0.000 0.432 255 I N 5.072 125.626 120.570 -0.027 0.000 2.243 255 I HA 0.297 4.477 4.170 0.017 0.000 0.297 255 I C -1.482 174.621 176.117 -0.025 0.000 1.161 255 I CA -1.970 59.316 61.300 -0.023 0.000 1.298 255 I CB -0.699 37.294 38.000 -0.012 0.000 1.475 255 I HN 0.502 nan 8.210 nan 0.000 0.561 256 P HA -0.140 nan 4.420 nan 0.000 0.280 256 P C -0.156 177.129 177.300 -0.026 0.000 1.526 256 P CA 0.189 63.268 63.100 -0.036 0.000 1.189 256 P CB 0.407 32.079 31.700 -0.047 0.000 0.997 257 N N -1.857 116.828 118.700 -0.026 0.000 2.976 257 N HA 0.241 4.991 4.740 0.017 0.000 0.249 257 N C -3.066 172.431 175.510 -0.022 0.000 1.258 257 N CA -1.563 51.475 53.050 -0.020 0.000 0.864 257 N CB 0.394 38.872 38.487 -0.014 0.000 1.551 257 N HN 0.050 nan 8.380 nan 0.000 0.607 258 P HA 0.147 nan 4.420 nan 0.000 0.267 258 P C -0.127 177.161 177.300 -0.021 0.000 1.200 258 P CA -0.366 62.715 63.100 -0.032 0.000 0.772 258 P CB 0.780 32.459 31.700 -0.035 0.000 0.855 259 I N 1.082 121.640 120.570 -0.020 0.000 2.822 259 I HA 0.406 4.586 4.170 0.017 0.000 0.312 259 I C 0.195 176.313 176.117 0.002 0.000 1.011 259 I CA -0.551 60.745 61.300 -0.006 0.000 1.105 259 I CB 2.183 40.183 38.000 0.000 0.000 1.291 259 I HN 0.445 nan 8.210 nan 0.000 0.474 260 T N 2.646 117.208 114.554 0.014 0.000 2.732 260 T HA 0.112 4.472 4.350 0.017 0.000 0.287 260 T C 1.144 175.872 174.700 0.047 0.000 0.993 260 T CA -0.398 61.717 62.100 0.025 0.000 0.966 260 T CB 0.822 69.704 68.868 0.023 0.000 1.047 260 T HN 0.651 nan 8.240 nan 0.000 0.527 261 M N 0.566 120.203 119.600 0.062 0.000 2.062 261 M HA -0.001 4.490 4.480 0.017 0.000 0.259 261 M C 1.949 178.288 176.300 0.064 0.000 1.076 261 M CA 1.819 57.174 55.300 0.091 0.000 1.122 261 M CB -1.864 30.789 32.600 0.088 0.000 1.312 261 M HN 0.829 nan 8.290 nan 0.000 0.412 262 D N 0.207 120.633 120.400 0.043 0.000 2.412 262 D HA -0.265 4.385 4.640 0.017 0.000 0.191 262 D C 1.795 178.113 176.300 0.030 0.000 1.019 262 D CA 2.541 56.559 54.000 0.030 0.000 0.866 262 D CB -0.167 40.647 40.800 0.023 0.000 0.966 262 D HN 0.481 nan 8.370 nan 0.000 0.459 263 E N -0.199 120.019 120.200 0.029 0.000 2.086 263 E HA -0.223 4.137 4.350 0.017 0.000 0.200 263 E C 2.318 178.937 176.600 0.033 0.000 1.012 263 E CA 0.626 57.042 56.400 0.026 0.000 0.812 263 E CB -0.245 29.468 29.700 0.022 0.000 0.743 263 E HN 0.348 nan 8.360 nan 0.000 0.453 264 L N 1.108 122.358 121.223 0.046 0.000 2.131 264 L HA -0.196 4.154 4.340 0.017 0.000 0.210 264 L C 2.279 179.178 176.870 0.049 0.000 1.092 264 L CA 1.110 55.985 54.840 0.058 0.000 0.759 264 L CB -0.070 42.047 42.059 0.096 0.000 0.903 264 L HN 0.159 nan 8.230 nan 0.000 0.435 265 E N -0.175 120.049 120.200 0.041 0.000 2.051 265 E HA -0.249 4.111 4.350 0.017 0.000 0.192 265 E C 2.176 178.789 176.600 0.022 0.000 0.991 265 E CA 1.471 57.888 56.400 0.027 0.000 0.799 265 E CB -0.083 29.629 29.700 0.020 0.000 0.748 265 E HN 0.710 nan 8.360 nan 0.000 0.449 266 E N 2.224 122.436 120.200 0.021 0.000 2.012 266 E HA -0.198 4.162 4.350 0.017 0.000 0.197 266 E C 2.151 178.762 176.600 0.018 0.000 1.007 266 E CA 1.568 57.979 56.400 0.017 0.000 0.816 266 E CB -1.237 28.472 29.700 0.016 0.000 0.762 266 E HN 0.177 nan 8.360 nan 0.000 0.451 267 L N -0.133 121.103 121.223 0.022 0.000 2.011 267 L HA -0.285 4.066 4.340 0.017 0.000 0.225 267 L C 3.030 179.914 176.870 0.023 0.000 1.084 267 L CA 1.966 56.820 54.840 0.023 0.000 0.791 267 L CB -1.071 41.005 42.059 0.028 0.000 0.898 267 L HN 0.325 nan 8.230 nan 0.000 0.440 268 L N -0.992 120.247 121.223 0.026 0.000 1.978 268 L HA -0.312 4.039 4.340 0.017 0.000 0.218 268 L C 2.778 179.659 176.870 0.017 0.000 1.075 268 L CA 1.851 56.705 54.840 0.023 0.000 0.767 268 L CB -0.413 41.660 42.059 0.022 0.000 0.890 268 L HN 0.339 nan 8.230 nan 0.000 0.434 269 M N -0.396 119.213 119.600 0.014 0.000 2.399 269 M HA -0.298 4.192 4.480 0.017 0.000 0.263 269 M C 2.343 178.650 176.300 0.011 0.000 1.067 269 M CA 2.530 57.837 55.300 0.011 0.000 1.084 269 M CB -0.323 32.283 32.600 0.010 0.000 1.252 269 M HN 0.149 nan 8.290 nan 0.000 0.454 270 E N -0.778 119.430 120.200 0.012 0.000 2.037 270 E HA -0.272 4.088 4.350 0.017 0.000 0.214 270 E C 1.723 178.331 176.600 0.013 0.000 1.041 270 E CA 2.098 58.505 56.400 0.012 0.000 0.872 270 E CB -1.594 28.113 29.700 0.012 0.000 0.785 270 E HN 0.613 nan 8.360 nan 0.000 0.476 271 F N 0.107 120.066 119.950 0.016 0.000 2.605 271 F HA 0.208 4.746 4.527 0.017 0.000 0.296 271 F C 1.830 177.640 175.800 0.016 0.000 1.146 271 F CA 0.391 58.402 58.000 0.017 0.000 1.478 271 F CB -1.234 37.779 39.000 0.023 0.000 1.107 271 F HN 0.678 nan 8.300 nan 0.000 0.600 272 G N 0.090 108.898 108.800 0.014 0.000 2.684 272 G HA2 -0.228 3.742 3.960 0.017 0.000 0.229 272 G HA3 -0.228 3.742 3.960 0.017 0.000 0.229 272 G C 0.137 175.045 174.900 0.012 0.000 0.927 272 G CA 0.241 45.348 45.100 0.011 0.000 1.147 272 G HN 0.604 nan 8.290 nan 0.000 0.402 273 I N 1.253 121.830 120.570 0.011 0.000 5.409 273 I HA 0.194 4.374 4.170 0.017 0.000 0.367 273 I C 0.855 176.976 176.117 0.006 0.000 1.127 273 I CA 0.341 61.647 61.300 0.011 0.000 1.619 273 I CB 0.163 38.173 38.000 0.016 0.000 2.019 273 I HN 0.587 nan 8.210 nan 0.000 0.684 274 M N 1.482 121.086 119.600 0.006 0.000 2.325 274 M HA 0.607 5.097 4.480 0.017 0.000 0.305 274 M C 0.069 176.369 176.300 0.001 0.000 1.047 274 M CA -0.261 55.040 55.300 0.001 0.000 0.981 274 M CB 0.534 33.133 32.600 -0.000 0.000 1.307 274 M HN 0.021 nan 8.290 nan 0.000 0.418 275 E N 1.956 122.156 120.200 0.000 0.000 2.760 275 E HA 0.231 4.592 4.350 0.017 0.000 0.268 275 E C 0.014 176.614 176.600 -0.000 0.000 0.935 275 E CA 0.276 56.676 56.400 0.000 0.000 0.960 275 E CB -0.333 29.367 29.700 -0.001 0.000 0.931 275 E HN 0.675 nan 8.360 nan 0.000 0.483 276 V N 2.840 122.754 119.914 0.001 0.000 3.061 276 V HA 0.094 4.224 4.120 0.017 0.000 0.306 276 V C 0.732 176.825 176.094 -0.001 0.000 1.118 276 V CA 0.443 62.743 62.300 0.001 0.000 1.231 276 V CB 0.421 32.245 31.823 0.001 0.000 0.956 276 V HN 0.874 nan 8.190 nan 0.000 0.499 277 E N 1.583 121.783 120.200 -0.001 0.000 2.288 277 E HA 0.497 4.858 4.350 0.017 0.000 0.268 277 E C -0.988 175.611 176.600 -0.001 0.000 0.885 277 E CA -0.631 55.767 56.400 -0.002 0.000 0.767 277 E CB 2.839 32.537 29.700 -0.003 0.000 1.220 277 E HN 0.831 nan 8.360 nan 0.000 0.427 278 D N 0.255 120.654 120.400 -0.002 0.000 2.449 278 D HA 0.098 4.748 4.640 0.017 0.000 0.250 278 D C -0.332 175.967 176.300 -0.002 0.000 1.050 278 D CA -0.453 53.547 54.000 -0.001 0.000 1.024 278 D CB 1.254 42.053 40.800 -0.001 0.000 1.218 278 D HN 0.248 nan 8.370 nan 0.000 0.566 279 E N 0.466 120.665 120.200 -0.001 0.000 2.424 279 E HA 0.161 4.521 4.350 0.017 0.000 0.237 279 E C 0.225 176.824 176.600 -0.002 0.000 1.381 279 E CA 0.065 56.465 56.400 -0.001 0.000 1.587 279 E CB -0.295 29.405 29.700 -0.001 0.000 1.398 279 E HN 0.299 nan 8.360 nan 0.000 0.439 280 S N -0.285 115.413 115.700 -0.002 0.000 2.350 280 S HA -0.121 4.359 4.470 0.017 0.000 0.193 280 S C 1.207 175.805 174.600 -0.002 0.000 1.322 280 S CA 1.378 59.577 58.200 -0.002 0.000 2.111 280 S CB -0.000 63.198 63.200 -0.003 0.000 0.690 280 S HN 0.481 nan 8.310 nan 0.000 0.359 281 I N -1.488 119.080 120.570 -0.003 0.000 5.447 281 I HA -0.141 4.039 4.170 0.017 0.000 0.154 281 I C -0.097 176.018 176.117 -0.003 0.000 1.813 281 I CA 0.420 61.718 61.300 -0.003 0.000 2.037 281 I CB -2.339 35.659 38.000 -0.003 0.000 3.343 281 I HN 0.271 nan 8.210 nan 0.000 0.169 282 V N -1.631 118.281 119.914 -0.003 0.000 3.181 282 V HA 0.829 4.959 4.120 0.017 0.000 0.307 282 V C 1.428 177.521 176.094 -0.002 0.000 1.310 282 V CA 0.580 62.879 62.300 -0.003 0.000 1.067 282 V CB 1.568 33.390 31.823 -0.002 0.000 1.081 282 V HN 1.416 nan 8.190 nan 0.000 0.453 283 G N 0.087 108.886 108.800 -0.002 0.000 2.507 283 G HA2 -0.159 3.811 3.960 0.017 0.000 0.240 283 G HA3 -0.159 3.811 3.960 0.017 0.000 0.240 283 G C 0.818 175.717 174.900 -0.002 0.000 1.119 283 G CA 1.253 46.352 45.100 -0.002 0.000 0.664 283 G HN 2.391 nan 8.290 nan 0.000 0.516 284 K N 1.237 121.636 120.400 -0.002 0.000 5.393 284 K HA 0.484 4.814 4.320 0.017 0.000 0.381 284 K C 1.419 178.018 176.600 -0.002 0.000 1.015 284 K CA 2.000 58.286 56.287 -0.002 0.000 1.190 284 K CB -2.750 29.748 32.500 -0.003 0.000 1.752 284 K HN 3.041 nan 8.250 nan 0.000 0.409 285 T N -2.351 112.202 114.554 -0.002 0.000 10.649 285 T HA -0.030 4.330 4.350 0.017 0.000 0.405 285 T C 2.170 176.869 174.700 -0.002 0.000 1.545 285 T CA 3.642 65.741 62.100 -0.002 0.000 2.508 285 T CB -2.311 66.556 68.868 -0.002 0.000 2.850 285 T HN 2.544 nan 8.240 nan 0.000 1.062 286 A N 1.016 123.836 122.820 -0.002 0.000 2.121 286 A HA 0.500 4.830 4.320 0.017 0.000 0.218 286 A C 1.791 179.374 177.584 -0.001 0.000 1.154 286 A CA 2.254 54.291 52.037 -0.001 0.000 0.679 286 A CB -1.255 17.744 19.000 -0.001 0.000 0.795 286 A HN 2.648 nan 8.150 nan 0.000 0.458 287 E N 0.000 120.199 120.200 -0.001 0.000 2.725 287 E HA 0.000 4.360 4.350 0.017 0.000 0.291 287 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 287 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 287 E HN 0.000 nan 8.360 nan 0.000 0.440