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 2c39_1_H DATA FIRST_RESID 17 DATA SEQUENCE GKRTDGRKPD ELRSIKIELG VLKNADGSAI FEMGNTKAIA AVYGPKEMHP DATA SEQUENCE RHLSLPDRAV LRVRYHMTPF STDERKNPAP SRREIELSKV IREALESAVL DATA SEQUENCE VELFPRTAID VFTEILQADA GSRLVSLMAA SLALADAGIP MRDLIAGVAV DATA SEQUENCE GKXXGVIILD LNETEDMWGE ADMPIAMMPS LNQVTLFQLN GSMTPDEFRQ DATA SEQUENCE AFDLAVKGIN IIYNLEREAL KSKYVEFKEE GV 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 17 G C 0.000 174.904 174.900 0.006 0.000 0.946 17 G CA 0.000 45.102 45.100 0.004 0.000 0.502 18 K N 0.143 120.547 120.400 0.006 0.000 2.762 18 K HA 0.924 5.244 4.320 -0.000 0.000 0.292 18 K C 0.679 177.286 176.600 0.011 0.000 1.008 18 K CA -0.354 55.939 56.287 0.009 0.000 1.142 18 K CB 0.369 32.874 32.500 0.007 0.000 1.490 18 K HN 0.802 nan 8.250 nan 0.000 0.581 19 R N -0.728 119.781 120.500 0.014 0.000 2.843 19 R HA 0.342 4.682 4.340 -0.000 0.000 0.232 19 R C 1.861 178.172 176.300 0.018 0.000 1.305 19 R CA 0.182 56.294 56.100 0.019 0.000 1.096 19 R CB 0.969 31.285 30.300 0.026 0.000 1.455 19 R HN 0.852 nan 8.270 nan 0.000 0.520 20 T N -1.202 113.366 114.554 0.024 0.000 2.803 20 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 20 T C 1.031 175.744 174.700 0.023 0.000 1.052 20 T CA 1.691 63.806 62.100 0.024 0.000 1.136 20 T CB -0.320 68.570 68.868 0.037 0.000 0.864 20 T HN 0.703 nan 8.240 nan 0.000 0.467 21 D N 0.833 121.248 120.400 0.025 0.000 2.342 21 D HA 0.269 4.908 4.640 -0.000 0.000 0.221 21 D C 1.437 177.745 176.300 0.014 0.000 1.101 21 D CA 0.239 54.252 54.000 0.021 0.000 0.837 21 D CB -0.646 40.170 40.800 0.027 0.000 0.938 21 D HN 0.569 nan 8.370 nan 0.000 0.508 22 G N 0.700 109.506 108.800 0.012 0.000 2.143 22 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.248 22 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.248 22 G C 0.154 175.057 174.900 0.006 0.000 0.991 22 G CA -0.163 44.941 45.100 0.006 0.000 0.689 22 G HN 0.442 nan 8.290 nan 0.000 0.522 23 R N 0.205 120.712 120.500 0.011 0.000 2.486 23 R HA 0.482 4.822 4.340 -0.000 0.000 0.286 23 R C 0.697 177.006 176.300 0.015 0.000 0.999 23 R CA -0.651 55.456 56.100 0.013 0.000 0.993 23 R CB 0.961 31.273 30.300 0.020 0.000 1.084 23 R HN 0.198 nan 8.270 nan 0.000 0.487 24 K N 2.250 122.659 120.400 0.014 0.000 2.180 24 K HA 0.057 4.377 4.320 -0.000 0.000 0.251 24 K C -1.628 174.985 176.600 0.021 0.000 1.014 24 K CA -1.395 54.902 56.287 0.016 0.000 0.913 24 K CB 0.428 32.937 32.500 0.014 0.000 1.008 24 K HN 0.268 nan 8.250 nan 0.000 0.490 25 P HA -0.161 nan 4.420 nan 0.000 0.223 25 P C -0.155 177.160 177.300 0.024 0.000 1.144 25 P CA 1.313 64.426 63.100 0.022 0.000 0.783 25 P CB 0.119 31.831 31.700 0.019 0.000 0.771 26 D N -1.394 119.021 120.400 0.026 0.000 2.772 26 D HA 0.096 4.736 4.640 -0.000 0.000 0.272 26 D C -0.237 176.089 176.300 0.043 0.000 1.314 26 D CA -0.097 53.921 54.000 0.031 0.000 0.835 26 D CB 0.125 40.941 40.800 0.026 0.000 1.080 26 D HN 0.154 nan 8.370 nan 0.000 0.482 27 E N 0.579 120.807 120.200 0.045 0.000 2.199 27 E HA 0.432 4.782 4.350 -0.000 0.000 0.269 27 E C -0.151 176.494 176.600 0.075 0.000 0.899 27 E CA -0.838 55.597 56.400 0.059 0.000 0.772 27 E CB 2.694 32.417 29.700 0.038 0.000 1.155 27 E HN 0.124 nan 8.360 nan 0.000 0.408 28 L N 2.349 123.642 121.223 0.117 0.000 2.466 28 L HA 0.352 4.692 4.340 -0.000 0.000 0.257 28 L C 0.957 177.899 176.870 0.120 0.000 1.189 28 L CA -0.362 54.564 54.840 0.142 0.000 0.813 28 L CB 0.404 42.602 42.059 0.232 0.000 1.118 28 L HN 0.365 nan 8.230 nan 0.000 0.471 29 R N 0.090 120.660 120.500 0.116 0.000 2.738 29 R HA 0.184 4.524 4.340 -0.000 0.000 0.275 29 R C 0.091 176.458 176.300 0.112 0.000 1.121 29 R CA -0.461 55.693 56.100 0.089 0.000 1.207 29 R CB 0.572 30.925 30.300 0.088 0.000 1.141 29 R HN 0.763 nan 8.270 nan 0.000 0.571 30 S N 0.500 116.232 115.700 0.053 0.000 2.562 30 S HA 0.211 4.681 4.470 -0.000 0.000 0.281 30 S C 0.207 174.870 174.600 0.106 0.000 1.333 30 S CA -0.407 57.816 58.200 0.038 0.000 1.052 30 S CB 0.297 63.482 63.200 -0.025 0.000 0.884 30 S HN 0.358 nan 8.310 nan 0.000 0.506 31 I N 1.769 122.434 120.570 0.159 0.000 2.474 31 I HA 0.507 4.677 4.170 -0.000 0.000 0.294 31 I C -0.080 175.978 176.117 -0.097 0.000 1.005 31 I CA -0.510 60.814 61.300 0.041 0.000 1.113 31 I CB 2.022 40.061 38.000 0.065 0.000 1.289 31 I HN 0.700 nan 8.210 nan 0.000 0.436 32 K N 7.198 127.453 120.400 -0.241 0.000 2.471 32 K HA 0.696 5.016 4.320 -0.000 0.000 0.252 32 K C -1.753 174.595 176.600 -0.420 0.000 0.938 32 K CA -0.440 55.680 56.287 -0.279 0.000 0.796 32 K CB 1.578 33.995 32.500 -0.139 0.000 1.161 32 K HN 0.539 nan 8.250 nan 0.000 0.425 33 I N 4.117 124.441 120.570 -0.410 0.000 2.466 33 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 33 I C -0.807 175.238 176.117 -0.120 0.000 1.026 33 I CA -0.638 60.466 61.300 -0.327 0.000 1.078 33 I CB 2.077 39.862 38.000 -0.359 0.000 1.249 33 I HN 0.654 nan 8.210 nan 0.000 0.429 34 E N 6.522 126.743 120.200 0.034 0.000 2.314 34 E HA 0.718 5.068 4.350 -0.000 0.000 0.272 34 E C -1.824 174.834 176.600 0.096 0.000 0.884 34 E CA -0.938 55.554 56.400 0.155 0.000 0.753 34 E CB 2.809 32.707 29.700 0.330 0.000 1.213 34 E HN 0.275 nan 8.360 nan 0.000 0.432 35 L N 1.321 122.595 121.223 0.084 0.000 2.330 35 L HA 0.581 4.921 4.340 -0.000 0.000 0.271 35 L C 0.943 177.835 176.870 0.037 0.000 1.013 35 L CA 0.496 55.368 54.840 0.053 0.000 0.816 35 L CB 1.794 43.879 42.059 0.042 0.000 1.287 35 L HN 0.957 nan 8.230 nan 0.000 0.435 36 G N 1.635 110.448 108.800 0.021 0.000 2.295 36 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.287 36 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.287 36 G C 0.594 175.498 174.900 0.008 0.000 1.055 36 G CA 0.516 45.621 45.100 0.007 0.000 0.922 36 G HN 0.561 nan 8.290 nan 0.000 0.503 37 V N -0.512 119.411 119.914 0.014 0.000 2.878 37 V HA 0.330 4.450 4.120 -0.000 0.000 0.250 37 V C 1.428 177.529 176.094 0.011 0.000 1.075 37 V CA 1.172 63.480 62.300 0.015 0.000 1.096 37 V CB -0.011 31.829 31.823 0.029 0.000 0.724 37 V HN 0.432 nan 8.190 nan 0.000 0.467 38 L N 1.380 122.607 121.223 0.007 0.000 2.264 38 L HA 0.381 4.721 4.340 -0.000 0.000 0.289 38 L C 1.237 178.110 176.870 0.006 0.000 1.044 38 L CA -0.546 54.300 54.840 0.010 0.000 0.807 38 L CB 1.428 43.491 42.059 0.007 0.000 1.192 38 L HN 0.129 nan 8.230 nan 0.000 0.425 39 K N 1.696 122.105 120.400 0.016 0.000 2.031 39 K HA -0.043 4.276 4.320 -0.000 0.000 0.205 39 K C 0.922 177.540 176.600 0.030 0.000 1.049 39 K CA 1.155 57.452 56.287 0.016 0.000 0.939 39 K CB -0.096 32.413 32.500 0.015 0.000 0.717 39 K HN 0.548 nan 8.250 nan 0.000 0.438 40 N N 1.165 119.898 118.700 0.055 0.000 2.521 40 N HA 0.025 4.765 4.740 -0.000 0.000 0.188 40 N C 0.297 175.916 175.510 0.182 0.000 1.146 40 N CA 0.140 53.249 53.050 0.098 0.000 0.893 40 N CB 0.230 38.775 38.487 0.096 0.000 0.975 40 N HN 0.169 nan 8.380 nan 0.000 0.451 41 A N 0.205 123.067 122.820 0.070 0.000 2.279 41 A HA 0.242 4.562 4.320 -0.000 0.000 0.303 41 A C 0.810 178.323 177.584 -0.117 0.000 1.108 41 A CA -0.493 51.453 52.037 -0.152 0.000 0.830 41 A CB 1.013 19.800 19.000 -0.355 0.000 1.106 41 A HN -0.002 nan 8.150 nan 0.000 0.493 42 D N 0.201 120.491 120.400 -0.184 0.000 2.289 42 D HA 0.146 4.786 4.640 -0.000 0.000 0.207 42 D C 0.712 176.953 176.300 -0.097 0.000 0.966 42 D CA 1.534 55.481 54.000 -0.087 0.000 0.868 42 D CB 0.447 41.217 40.800 -0.049 0.000 0.943 42 D HN 0.686 nan 8.370 nan 0.000 0.514 43 G N -0.291 108.420 108.800 -0.148 0.000 2.759 43 G HA2 0.462 4.422 3.960 -0.000 0.000 0.297 43 G HA3 0.462 4.422 3.960 -0.000 0.000 0.297 43 G C -1.156 173.677 174.900 -0.111 0.000 1.434 43 G CA -0.381 44.660 45.100 -0.097 0.000 0.980 43 G HN 0.033 nan 8.290 nan 0.000 0.531 44 S N -0.699 114.967 115.700 -0.056 0.000 2.588 44 S HA 0.967 5.437 4.470 -0.000 0.000 0.275 44 S C -0.538 174.069 174.600 0.013 0.000 1.130 44 S CA -0.353 57.828 58.200 -0.032 0.000 0.855 44 S CB 2.116 65.296 63.200 -0.032 0.000 1.116 44 S HN 2.384 nan 8.310 nan 0.000 0.472 45 A N 0.944 123.788 122.820 0.039 0.000 2.594 45 A HA 0.738 5.058 4.320 -0.000 0.000 0.296 45 A C -1.552 176.091 177.584 0.098 0.000 1.061 45 A CA -0.764 51.317 52.037 0.073 0.000 0.689 45 A CB 0.866 19.923 19.000 0.095 0.000 1.280 45 A HN 0.858 nan 8.150 nan 0.000 0.406 46 I N 1.300 121.934 120.570 0.108 0.000 2.404 46 I HA 0.533 4.703 4.170 -0.000 0.000 0.293 46 I C -0.982 175.230 176.117 0.158 0.000 0.992 46 I CA -0.392 60.983 61.300 0.126 0.000 1.149 46 I CB 1.729 39.788 38.000 0.098 0.000 1.315 46 I HN 0.663 nan 8.210 nan 0.000 0.446 47 F N 4.852 124.827 119.950 0.042 0.000 2.540 47 F HA 0.478 5.005 4.527 -0.000 0.000 0.317 47 F C -0.644 175.180 175.800 0.040 0.000 1.104 47 F CA -0.330 57.691 58.000 0.036 0.000 0.913 47 F CB 1.674 40.694 39.000 0.033 0.000 1.170 47 F HN 0.411 nan 8.300 nan 0.000 0.450 48 E N 6.814 127.087 120.200 0.121 0.000 2.373 48 E HA 0.259 4.609 4.350 -0.000 0.000 0.251 48 E C -0.930 175.769 176.600 0.165 0.000 0.923 48 E CA -0.405 56.089 56.400 0.157 0.000 0.798 48 E CB 1.706 31.440 29.700 0.056 0.000 1.303 48 E HN 0.511 nan 8.360 nan 0.000 0.412 49 M N 2.950 122.720 119.600 0.284 0.000 2.151 49 M HA 0.249 4.729 4.480 -0.000 0.000 0.349 49 M C 0.998 177.381 176.300 0.138 0.000 1.284 49 M CA 0.240 55.678 55.300 0.230 0.000 1.173 49 M CB 0.498 33.255 32.600 0.262 0.000 1.469 49 M HN 0.893 nan 8.290 nan 0.000 0.439 50 G N 3.975 112.836 108.800 0.102 0.000 2.677 50 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.321 50 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.321 50 G C 0.626 175.566 174.900 0.066 0.000 1.181 50 G CA 0.583 45.725 45.100 0.070 0.000 0.965 50 G HN 0.657 nan 8.290 nan 0.000 0.548 51 N N 1.510 120.249 118.700 0.066 0.000 2.236 51 N HA 0.224 4.964 4.740 -0.000 0.000 0.196 51 N C 0.147 175.700 175.510 0.071 0.000 1.114 51 N CA 0.920 54.007 53.050 0.062 0.000 0.859 51 N CB 0.522 39.041 38.487 0.052 0.000 0.982 51 N HN 0.479 nan 8.380 nan 0.000 0.493 52 T N 1.380 115.985 114.554 0.086 0.000 2.762 52 T HA 0.309 4.659 4.350 -0.000 0.000 0.303 52 T C 0.061 174.833 174.700 0.120 0.000 0.977 52 T CA -0.333 61.822 62.100 0.092 0.000 0.961 52 T CB 0.758 69.679 68.868 0.088 0.000 0.944 52 T HN -0.085 nan 8.240 nan 0.000 0.481 53 K N 2.407 122.868 120.400 0.103 0.000 2.425 53 K HA 0.691 5.011 4.320 -0.000 0.000 0.259 53 K C -0.613 176.046 176.600 0.098 0.000 0.978 53 K CA -0.648 55.710 56.287 0.117 0.000 0.883 53 K CB 1.969 34.528 32.500 0.099 0.000 1.110 53 K HN 0.595 nan 8.250 nan 0.000 0.436 54 A N 3.727 126.620 122.820 0.122 0.000 2.337 54 A HA 0.649 4.969 4.320 -0.000 0.000 0.329 54 A C -0.954 176.691 177.584 0.102 0.000 1.146 54 A CA -0.811 51.276 52.037 0.083 0.000 0.800 54 A CB 0.732 19.771 19.000 0.065 0.000 1.220 54 A HN 0.846 nan 8.150 nan 0.000 0.472 55 I N 1.385 122.000 120.570 0.074 0.000 2.441 55 I HA 0.706 4.876 4.170 -0.000 0.000 0.295 55 I C -0.059 176.103 176.117 0.075 0.000 0.994 55 I CA -0.506 60.842 61.300 0.081 0.000 1.144 55 I CB 1.631 39.676 38.000 0.075 0.000 1.314 55 I HN 0.738 nan 8.210 nan 0.000 0.445 56 A N 6.240 129.104 122.820 0.074 0.000 2.356 56 A HA 0.899 5.218 4.320 -0.000 0.000 0.310 56 A C -1.084 176.524 177.584 0.039 0.000 1.075 56 A CA -0.467 51.611 52.037 0.069 0.000 0.746 56 A CB 1.449 20.484 19.000 0.058 0.000 1.221 56 A HN 0.858 nan 8.150 nan 0.000 0.443 57 A N 1.644 124.495 122.820 0.051 0.000 2.350 57 A HA 0.750 5.069 4.320 -0.000 0.000 0.324 57 A C -0.901 176.605 177.584 -0.130 0.000 1.118 57 A CA -0.502 51.486 52.037 -0.081 0.000 0.783 57 A CB 1.342 20.302 19.000 -0.066 0.000 1.236 57 A HN 1.187 nan 8.150 nan 0.000 0.457 58 V N 2.297 122.018 119.914 -0.322 0.000 2.487 58 V HA 0.352 4.471 4.120 -0.000 0.000 0.298 58 V C -1.452 174.356 176.094 -0.478 0.000 1.028 58 V CA -0.312 61.841 62.300 -0.244 0.000 0.860 58 V CB 1.211 32.956 31.823 -0.130 0.000 0.991 58 V HN 0.769 nan 8.190 nan 0.000 0.427 59 Y N 2.963 123.316 120.300 0.087 0.000 2.491 59 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 59 Y C 1.137 177.037 175.900 0.000 0.000 0.969 59 Y CA -0.420 57.714 58.100 0.058 0.000 1.241 59 Y CB 1.309 39.833 38.460 0.106 0.000 1.105 59 Y HN 0.765 nan 8.280 nan 0.000 0.503 60 G N 3.605 112.432 108.800 0.045 0.000 2.732 60 G HA2 0.162 4.122 3.960 -0.000 0.000 0.244 60 G HA3 0.162 4.122 3.960 -0.000 0.000 0.244 60 G C -2.557 172.287 174.900 -0.094 0.000 1.226 60 G CA -1.215 43.847 45.100 -0.063 0.000 0.860 60 G HN 0.336 nan 8.290 nan 0.000 0.583 61 P HA 0.090 nan 4.420 nan 0.000 0.258 61 P C -0.303 176.935 177.300 -0.104 0.000 1.172 61 P CA 0.825 63.768 63.100 -0.262 0.000 0.762 61 P CB 0.219 31.548 31.700 -0.618 0.000 0.764 62 K N 1.387 121.763 120.400 -0.040 0.000 2.556 62 K HA 0.395 4.715 4.320 -0.000 0.000 0.274 62 K C -0.843 175.765 176.600 0.013 0.000 0.966 62 K CA -1.032 55.255 56.287 -0.001 0.000 0.865 62 K CB 1.634 34.142 32.500 0.013 0.000 1.444 62 K HN 0.202 nan 8.250 nan 0.000 0.433 63 E N 1.484 121.695 120.200 0.020 0.000 2.534 63 E HA -0.100 4.250 4.350 -0.000 0.000 0.264 63 E C -0.451 176.159 176.600 0.016 0.000 0.981 63 E CA 0.490 56.903 56.400 0.022 0.000 0.948 63 E CB 0.466 30.179 29.700 0.022 0.000 0.934 63 E HN 0.356 nan 8.360 nan 0.000 0.459 64 M N 2.322 121.929 119.600 0.013 0.000 2.188 64 M HA 0.106 4.585 4.480 -0.000 0.000 0.357 64 M C 1.553 177.855 176.300 0.002 0.000 1.204 64 M CA 0.126 55.427 55.300 0.002 0.000 1.095 64 M CB 0.778 33.371 32.600 -0.011 0.000 1.604 64 M HN 0.889 nan 8.290 nan 0.000 0.464 65 H N 3.395 122.465 119.070 0.001 0.000 2.371 65 H HA -0.052 4.504 4.556 -0.000 0.000 0.292 65 H C -1.527 173.812 175.328 0.018 0.000 1.066 65 H CA 1.786 57.839 56.048 0.008 0.000 1.153 65 H CB -2.868 26.899 29.762 0.008 0.000 1.375 65 H HN 0.631 nan 8.280 nan 0.000 0.558 66 P HA 0.346 nan 4.420 nan 0.000 0.291 66 P C 0.272 177.579 177.300 0.011 0.000 1.378 66 P CA -0.364 62.772 63.100 0.058 0.000 0.853 66 P CB 1.104 32.861 31.700 0.094 0.000 1.002 67 R N 2.326 122.866 120.500 0.067 0.000 2.200 67 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 67 R C 1.939 178.260 176.300 0.036 0.000 1.127 67 R CA 1.184 57.308 56.100 0.039 0.000 0.989 67 R CB -0.200 30.132 30.300 0.054 0.000 0.869 67 R HN 0.635 nan 8.270 nan 0.000 0.459 68 H N -0.724 118.352 119.070 0.009 0.000 2.521 68 H HA -0.061 4.495 4.556 -0.000 0.000 0.286 68 H C 1.462 176.795 175.328 0.009 0.000 1.034 68 H CA 0.786 56.839 56.048 0.008 0.000 1.278 68 H CB -0.152 29.613 29.762 0.007 0.000 1.386 68 H HN 0.272 nan 8.280 nan 0.000 0.567 69 L N 1.818 122.724 121.223 -0.528 0.000 2.567 69 L HA 0.068 4.408 4.340 -0.000 0.000 0.225 69 L C 1.036 177.815 176.870 -0.152 0.000 1.119 69 L CA 0.029 54.646 54.840 -0.371 0.000 0.871 69 L CB 0.100 41.912 42.059 -0.412 0.000 1.036 69 L HN 0.203 nan 8.230 nan 0.000 0.459 70 S N -0.016 115.625 115.700 -0.097 0.000 2.645 70 S HA 0.515 4.985 4.470 -0.000 0.000 0.266 70 S C -0.340 174.249 174.600 -0.018 0.000 1.258 70 S CA -0.617 57.559 58.200 -0.039 0.000 0.990 70 S CB 1.279 64.469 63.200 -0.015 0.000 0.967 70 S HN 0.077 nan 8.310 nan 0.000 0.556 71 L N 1.519 122.741 121.223 -0.001 0.000 2.334 71 L HA 0.422 4.762 4.340 -0.000 0.000 0.276 71 L C -1.429 175.450 176.870 0.014 0.000 1.014 71 L CA -2.468 52.376 54.840 0.006 0.000 0.815 71 L CB 2.335 44.398 42.059 0.008 0.000 1.268 71 L HN 0.536 nan 8.230 nan 0.000 0.428 72 P HA -0.144 nan 4.420 nan 0.000 0.221 72 P C 0.251 177.558 177.300 0.012 0.000 1.150 72 P CA 1.300 64.408 63.100 0.014 0.000 0.800 72 P CB 0.276 31.983 31.700 0.011 0.000 0.787 73 D N -2.247 118.158 120.400 0.009 0.000 2.473 73 D HA 0.064 4.704 4.640 -0.000 0.000 0.230 73 D C 0.872 177.176 176.300 0.006 0.000 1.097 73 D CA 0.073 54.075 54.000 0.003 0.000 0.861 73 D CB 0.365 41.164 40.800 -0.002 0.000 1.114 73 D HN 0.117 nan 8.370 nan 0.000 0.500 74 R N 0.276 120.787 120.500 0.019 0.000 2.892 74 R HA 0.721 5.061 4.340 -0.000 0.000 0.265 74 R C -0.616 175.721 176.300 0.063 0.000 1.025 74 R CA -0.843 55.277 56.100 0.033 0.000 0.982 74 R CB 2.077 32.392 30.300 0.025 0.000 1.185 74 R HN 0.019 nan 8.270 nan 0.000 0.484 75 A N 1.114 123.995 122.820 0.102 0.000 2.340 75 A HA 0.405 4.725 4.320 -0.000 0.000 0.268 75 A C -0.275 177.342 177.584 0.055 0.000 1.100 75 A CA -0.443 51.659 52.037 0.109 0.000 0.803 75 A CB 0.783 19.890 19.000 0.178 0.000 1.043 75 A HN 0.365 nan 8.150 nan 0.000 0.488 76 V N 3.589 123.520 119.914 0.029 0.000 2.364 76 V HA 0.205 4.325 4.120 -0.000 0.000 0.272 76 V C 0.138 176.228 176.094 -0.007 0.000 1.036 76 V CA -0.181 62.121 62.300 0.004 0.000 0.880 76 V CB 0.855 32.671 31.823 -0.013 0.000 0.991 76 V HN 0.710 nan 8.190 nan 0.000 0.460 77 L N 6.123 127.339 121.223 -0.012 0.000 2.349 77 L HA 0.479 4.819 4.340 -0.000 0.000 0.275 77 L C 0.368 177.204 176.870 -0.056 0.000 1.115 77 L CA -0.184 54.638 54.840 -0.031 0.000 0.820 77 L CB 0.727 42.772 42.059 -0.023 0.000 1.135 77 L HN 0.563 nan 8.230 nan 0.000 0.445 78 R N 2.611 123.055 120.500 -0.093 0.000 2.371 78 R HA 0.524 4.864 4.340 -0.000 0.000 0.312 78 R C -1.296 174.869 176.300 -0.226 0.000 0.980 78 R CA -0.394 55.621 56.100 -0.141 0.000 0.867 78 R CB 1.836 32.046 30.300 -0.150 0.000 1.163 78 R HN 0.308 nan 8.270 nan 0.000 0.492 79 V N 3.287 123.101 119.914 -0.166 0.000 2.555 79 V HA 0.517 4.637 4.120 -0.000 0.000 0.302 79 V C -0.182 175.842 176.094 -0.117 0.000 1.038 79 V CA -0.832 61.376 62.300 -0.154 0.000 0.887 79 V CB 1.925 33.708 31.823 -0.067 0.000 0.991 79 V HN 0.607 nan 8.190 nan 0.000 0.434 80 R N 3.272 123.706 120.500 -0.109 0.000 2.473 80 R HA 0.381 4.721 4.340 -0.000 0.000 0.303 80 R C -1.836 174.542 176.300 0.130 0.000 1.002 80 R CA -0.606 55.507 56.100 0.022 0.000 0.884 80 R CB 1.324 31.653 30.300 0.048 0.000 1.173 80 R HN 0.786 nan 8.270 nan 0.000 0.464 81 Y N 4.797 125.126 120.300 0.048 0.000 2.327 81 Y HA 0.315 4.865 4.550 -0.000 0.000 0.336 81 Y C -1.096 174.887 175.900 0.138 0.000 1.035 81 Y CA -0.086 58.054 58.100 0.067 0.000 1.165 81 Y CB 0.582 39.056 38.460 0.023 0.000 1.181 81 Y HN 0.556 nan 8.280 nan 0.000 0.494 82 H N 7.505 126.295 119.070 -0.467 0.000 2.974 82 H HA 0.411 4.967 4.556 -0.000 0.000 0.366 82 H C -1.559 173.508 175.328 -0.435 0.000 1.155 82 H CA -0.999 54.865 56.048 -0.307 0.000 1.186 82 H CB 1.596 31.292 29.762 -0.110 0.000 1.799 82 H HN 0.765 nan 8.280 nan 0.000 0.541 83 M N 3.749 122.791 119.600 -0.929 0.000 2.205 83 M HA 0.151 4.631 4.480 -0.000 0.000 0.344 83 M C 0.369 176.173 176.300 -0.826 0.000 1.085 83 M CA -0.966 53.921 55.300 -0.688 0.000 1.001 83 M CB 1.638 34.007 32.600 -0.384 0.000 1.626 83 M HN 0.659 nan 8.290 nan 0.000 0.442 84 T N 0.104 114.305 114.554 -0.589 0.000 2.940 84 T HA 0.151 4.500 4.350 -0.000 0.000 0.309 84 T C -2.042 172.276 174.700 -0.636 0.000 1.056 84 T CA -1.155 60.544 62.100 -0.668 0.000 1.137 84 T CB 0.282 68.553 68.868 -0.995 0.000 0.976 84 T HN 0.403 nan 8.240 nan 0.000 0.547 85 P HA -0.043 nan 4.420 nan 0.000 0.220 85 P C 0.599 177.799 177.300 -0.167 0.000 1.144 85 P CA 0.868 63.812 63.100 -0.261 0.000 0.800 85 P CB -0.223 31.412 31.700 -0.108 0.000 0.772 86 F N -2.478 117.461 119.950 -0.019 0.000 2.750 86 F HA 0.406 4.933 4.527 -0.000 0.000 0.297 86 F C 1.273 177.063 175.800 -0.015 0.000 1.138 86 F CA -0.511 57.482 58.000 -0.011 0.000 1.346 86 F CB -1.359 37.639 39.000 -0.003 0.000 0.965 86 F HN -0.172 nan 8.300 nan 0.000 0.514 87 S N -1.327 114.351 115.700 -0.037 0.000 2.503 87 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 87 S C 0.869 175.483 174.600 0.022 0.000 0.999 87 S CA 0.530 58.728 58.200 -0.002 0.000 0.914 87 S CB -0.771 62.358 63.200 -0.118 0.000 0.782 87 S HN 0.460 nan 8.310 nan 0.000 0.520 88 T N -0.429 114.134 114.554 0.016 0.000 2.905 88 T HA 0.497 4.847 4.350 -0.000 0.000 0.283 88 T C 0.008 174.730 174.700 0.036 0.000 1.031 88 T CA -0.331 61.779 62.100 0.018 0.000 1.002 88 T CB 0.964 69.828 68.868 -0.006 0.000 1.200 88 T HN -0.031 nan 8.240 nan 0.000 0.560 89 D N 0.297 120.714 120.400 0.028 0.000 2.088 89 D HA -0.013 4.627 4.640 -0.000 0.000 0.191 89 D C 0.419 176.737 176.300 0.031 0.000 0.992 89 D CA 1.296 55.315 54.000 0.032 0.000 0.831 89 D CB -0.232 40.584 40.800 0.027 0.000 0.973 89 D HN 0.731 nan 8.370 nan 0.000 0.447 90 E N 0.041 120.254 120.200 0.021 0.000 2.166 90 E HA 0.234 4.584 4.350 -0.000 0.000 0.275 90 E C -0.371 176.238 176.600 0.015 0.000 0.941 90 E CA -0.825 55.587 56.400 0.020 0.000 0.784 90 E CB 1.794 31.503 29.700 0.015 0.000 1.115 90 E HN -0.014 nan 8.360 nan 0.000 0.399 91 R N 2.367 122.881 120.500 0.022 0.000 2.633 91 R HA -0.049 4.291 4.340 -0.000 0.000 0.357 91 R C -0.238 176.060 176.300 -0.004 0.000 0.923 91 R CA 0.256 56.367 56.100 0.018 0.000 1.046 91 R CB -0.338 29.982 30.300 0.033 0.000 0.924 91 R HN 0.431 nan 8.270 nan 0.000 0.413 92 K N 4.183 124.566 120.400 -0.028 0.000 2.448 92 K HA -0.055 4.265 4.320 -0.000 0.000 0.278 92 K C 0.194 176.771 176.600 -0.038 0.000 1.009 92 K CA -0.130 56.131 56.287 -0.043 0.000 0.995 92 K CB 0.145 32.598 32.500 -0.078 0.000 0.917 92 K HN 0.748 nan 8.250 nan 0.000 0.481 93 N N 3.392 122.082 118.700 -0.016 0.000 2.483 93 N HA 0.038 4.778 4.740 -0.000 0.000 0.264 93 N C -1.352 174.166 175.510 0.015 0.000 1.197 93 N CA -1.700 51.352 53.050 0.003 0.000 0.927 93 N CB 1.422 39.916 38.487 0.012 0.000 1.065 93 N HN 0.439 nan 8.380 nan 0.000 0.461 94 P HA -0.049 nan 4.420 nan 0.000 0.218 94 P C -0.049 177.347 177.300 0.159 0.000 1.149 94 P CA 0.551 63.725 63.100 0.124 0.000 0.817 94 P CB -0.013 31.742 31.700 0.091 0.000 0.785 95 A N 1.893 124.761 122.820 0.080 0.000 2.540 95 A HA 0.240 4.559 4.320 -0.000 0.000 0.239 95 A C -2.050 175.584 177.584 0.083 0.000 1.061 95 A CA -0.695 51.379 52.037 0.063 0.000 0.758 95 A CB -1.232 17.791 19.000 0.037 0.000 0.991 95 A HN 0.125 nan 8.150 nan 0.000 0.502 96 P HA 0.182 nan 4.420 nan 0.000 0.271 96 P C -0.122 177.221 177.300 0.071 0.000 1.220 96 P CA 0.043 63.207 63.100 0.106 0.000 0.768 96 P CB 0.829 32.583 31.700 0.090 0.000 0.848 97 S N 2.825 118.568 115.700 0.072 0.000 2.616 97 S HA 0.327 4.797 4.470 -0.000 0.000 0.277 97 S C 1.219 175.841 174.600 0.036 0.000 1.234 97 S CA -0.807 57.419 58.200 0.044 0.000 1.028 97 S CB 1.367 64.588 63.200 0.034 0.000 0.988 97 S HN 0.295 nan 8.310 nan 0.000 0.522 98 R N 0.715 121.226 120.500 0.018 0.000 2.117 98 R HA -0.145 4.195 4.340 -0.000 0.000 0.243 98 R C 2.446 178.744 176.300 -0.003 0.000 1.143 98 R CA 1.617 57.721 56.100 0.006 0.000 0.968 98 R CB -0.425 29.874 30.300 -0.002 0.000 0.863 98 R HN 0.712 nan 8.270 nan 0.000 0.444 99 R N 1.645 122.142 120.500 -0.006 0.000 2.092 99 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 99 R C 1.541 177.819 176.300 -0.037 0.000 1.119 99 R CA 1.559 57.641 56.100 -0.030 0.000 0.970 99 R CB 0.001 30.284 30.300 -0.027 0.000 0.864 99 R HN 0.343 nan 8.270 nan 0.000 0.440 100 E N 0.299 120.524 120.200 0.041 0.000 2.106 100 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 100 E C 2.087 178.735 176.600 0.081 0.000 0.984 100 E CA 1.284 57.765 56.400 0.135 0.000 0.806 100 E CB -0.072 29.767 29.700 0.231 0.000 0.750 100 E HN 0.387 nan 8.360 nan 0.000 0.458 101 I N 1.186 121.784 120.570 0.046 0.000 2.179 101 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 101 I C 2.683 178.794 176.117 -0.010 0.000 1.088 101 I CA 1.133 62.449 61.300 0.026 0.000 1.357 101 I CB -0.157 37.856 38.000 0.020 0.000 1.051 101 I HN 0.124 nan 8.210 nan 0.000 0.409 102 E N 1.247 121.426 120.200 -0.035 0.000 2.051 102 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 102 E C 2.384 178.925 176.600 -0.098 0.000 0.991 102 E CA 1.278 57.643 56.400 -0.058 0.000 0.799 102 E CB -0.047 29.615 29.700 -0.063 0.000 0.748 102 E HN 0.448 nan 8.360 nan 0.000 0.449 103 L N 0.649 121.768 121.223 -0.173 0.000 2.127 103 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 103 L C 2.677 179.425 176.870 -0.203 0.000 1.089 103 L CA 0.982 55.635 54.840 -0.311 0.000 0.757 103 L CB -0.353 41.257 42.059 -0.749 0.000 0.899 103 L HN 0.129 nan 8.230 nan 0.000 0.434 104 S N -0.459 115.196 115.700 -0.075 0.000 2.368 104 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 104 S C 2.008 176.599 174.600 -0.016 0.000 1.030 104 S CA 1.221 59.430 58.200 0.015 0.000 0.999 104 S CB -0.121 63.116 63.200 0.061 0.000 0.844 104 S HN 0.321 nan 8.310 nan 0.000 0.459 105 K N 1.175 121.558 120.400 -0.028 0.000 2.097 105 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 105 K C 1.947 178.528 176.600 -0.032 0.000 1.050 105 K CA 1.050 57.322 56.287 -0.026 0.000 0.938 105 K CB -0.219 32.266 32.500 -0.024 0.000 0.718 105 K HN 0.217 nan 8.250 nan 0.000 0.442 106 V N 1.676 121.560 119.914 -0.049 0.000 2.307 106 V HA -0.233 3.886 4.120 -0.000 0.000 0.245 106 V C 2.345 178.414 176.094 -0.040 0.000 1.045 106 V CA 1.553 63.824 62.300 -0.048 0.000 1.024 106 V CB -0.287 31.493 31.823 -0.072 0.000 0.651 106 V HN 0.275 nan 8.190 nan 0.000 0.449 107 I N -0.411 120.131 120.570 -0.048 0.000 2.286 107 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 107 I C 2.743 178.851 176.117 -0.015 0.000 1.115 107 I CA 1.558 62.843 61.300 -0.026 0.000 1.392 107 I CB -0.416 37.583 38.000 -0.002 0.000 1.065 107 I HN 0.213 nan 8.210 nan 0.000 0.418 108 R N 1.164 121.654 120.500 -0.017 0.000 2.062 108 R HA -0.180 4.160 4.340 -0.000 0.000 0.231 108 R C 2.134 178.426 176.300 -0.013 0.000 1.136 108 R CA 1.649 57.739 56.100 -0.018 0.000 0.948 108 R CB -0.136 30.150 30.300 -0.023 0.000 0.845 108 R HN 0.377 nan 8.270 nan 0.000 0.430 109 E N -0.129 120.064 120.200 -0.012 0.000 2.118 109 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 109 E C 1.897 178.496 176.600 -0.003 0.000 0.992 109 E CA 1.086 57.482 56.400 -0.007 0.000 0.804 109 E CB -0.078 29.618 29.700 -0.007 0.000 0.741 109 E HN 0.447 nan 8.360 nan 0.000 0.458 110 A N 1.305 124.122 122.820 -0.005 0.000 1.865 110 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 110 A C 2.193 179.777 177.584 0.000 0.000 1.191 110 A CA 1.162 53.199 52.037 -0.001 0.000 0.623 110 A CB -0.721 18.275 19.000 -0.007 0.000 0.826 110 A HN 0.149 nan 8.150 nan 0.000 0.444 111 L N -0.971 120.251 121.223 -0.001 0.000 2.131 111 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 111 L C 2.544 179.419 176.870 0.009 0.000 1.092 111 L CA 1.478 56.320 54.840 0.003 0.000 0.759 111 L CB -0.533 41.525 42.059 -0.001 0.000 0.903 111 L HN 0.489 nan 8.230 nan 0.000 0.435 112 E N -0.164 120.039 120.200 0.005 0.000 2.204 112 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 112 E C 2.225 178.832 176.600 0.011 0.000 0.990 112 E CA 1.419 57.825 56.400 0.010 0.000 0.821 112 E CB 0.068 29.770 29.700 0.004 0.000 0.750 112 E HN 0.527 nan 8.360 nan 0.000 0.477 113 S N -0.283 115.422 115.700 0.008 0.000 2.461 113 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 113 S C 1.904 176.510 174.600 0.010 0.000 1.005 113 S CA 0.600 58.804 58.200 0.006 0.000 0.942 113 S CB 0.387 63.589 63.200 0.003 0.000 0.776 113 S HN 0.257 nan 8.310 nan 0.000 0.514 114 A N 1.307 124.137 122.820 0.015 0.000 1.920 114 A HA 0.500 4.820 4.320 -0.000 0.000 0.209 114 A C 0.952 178.557 177.584 0.034 0.000 1.229 114 A CA 0.230 52.281 52.037 0.022 0.000 0.671 114 A CB -0.421 18.593 19.000 0.024 0.000 0.886 114 A HN 0.354 nan 8.150 nan 0.000 0.461 115 V N 1.760 121.698 119.914 0.039 0.000 2.555 115 V HA 0.115 4.235 4.120 -0.000 0.000 0.286 115 V C 0.149 176.284 176.094 0.069 0.000 1.044 115 V CA -0.003 62.334 62.300 0.062 0.000 1.026 115 V CB 0.998 32.859 31.823 0.063 0.000 0.981 115 V HN 0.426 nan 8.190 nan 0.000 0.480 116 L N 6.266 127.541 121.223 0.086 0.000 2.391 116 L HA 0.079 4.419 4.340 -0.000 0.000 0.249 116 L C 1.429 178.345 176.870 0.075 0.000 1.308 116 L CA -0.205 54.667 54.840 0.054 0.000 1.209 116 L CB 0.057 42.129 42.059 0.021 0.000 1.401 116 L HN 0.777 nan 8.230 nan 0.000 0.416 117 V N -1.888 118.078 119.914 0.087 0.000 2.720 117 V HA -0.192 3.928 4.120 -0.000 0.000 0.256 117 V C 1.722 177.846 176.094 0.050 0.000 1.082 117 V CA 1.199 63.574 62.300 0.126 0.000 1.101 117 V CB -0.513 31.363 31.823 0.089 0.000 0.693 117 V HN 0.580 nan 8.190 nan 0.000 0.479 118 E N 0.460 120.649 120.200 -0.020 0.000 2.515 118 E HA 0.021 4.371 4.350 -0.000 0.000 0.201 118 E C 1.560 178.070 176.600 -0.150 0.000 1.071 118 E CA 0.535 56.900 56.400 -0.058 0.000 0.880 118 E CB -0.218 29.453 29.700 -0.049 0.000 0.828 118 E HN 0.514 nan 8.360 nan 0.000 0.540 119 L N -1.159 119.881 121.223 -0.305 0.000 2.477 119 L HA 0.137 4.477 4.340 -0.000 0.000 0.220 119 L C -0.054 176.323 176.870 -0.822 0.000 1.106 119 L CA 0.702 55.148 54.840 -0.657 0.000 0.851 119 L CB 0.325 41.770 42.059 -1.022 0.000 0.994 119 L HN 0.043 nan 8.230 nan 0.000 0.462 120 F N -0.058 119.895 119.950 0.005 0.000 2.531 120 F HA 0.406 4.933 4.527 -0.000 0.000 0.333 120 F C -2.297 173.506 175.800 0.004 0.000 1.292 120 F CA -2.364 55.639 58.000 0.006 0.000 1.184 120 F CB 0.148 39.153 39.000 0.008 0.000 1.426 120 F HN -0.158 nan 8.300 nan 0.000 0.559 121 P HA 0.220 nan 4.420 nan 0.000 0.274 121 P C 0.263 177.608 177.300 0.074 0.000 1.231 121 P CA -0.154 62.985 63.100 0.065 0.000 0.790 121 P CB 0.704 32.420 31.700 0.026 0.000 0.951 122 R N -2.200 118.332 120.500 0.054 0.000 3.989 122 R HA -0.111 4.229 4.340 -0.000 0.000 0.377 122 R C 0.390 176.719 176.300 0.048 0.000 1.158 122 R CA 1.447 57.572 56.100 0.043 0.000 1.035 122 R CB -3.131 27.192 30.300 0.038 0.000 1.557 122 R HN 0.762 nan 8.270 nan 0.000 0.551 123 T N -3.382 111.212 114.554 0.067 0.000 2.940 123 T HA 0.870 5.220 4.350 -0.000 0.000 0.288 123 T C -0.326 174.394 174.700 0.034 0.000 1.045 123 T CA -0.175 61.957 62.100 0.054 0.000 1.018 123 T CB 2.920 71.834 68.868 0.076 0.000 1.151 123 T HN 0.350 nan 8.240 nan 0.000 0.529 124 A N 1.451 124.278 122.820 0.011 0.000 2.356 124 A HA 0.749 5.069 4.320 -0.000 0.000 0.310 124 A C -0.625 176.950 177.584 -0.016 0.000 1.075 124 A CA -0.985 51.051 52.037 -0.001 0.000 0.746 124 A CB 0.658 19.656 19.000 -0.003 0.000 1.221 124 A HN 0.873 nan 8.150 nan 0.000 0.443 125 I N 2.450 123.003 120.570 -0.027 0.000 2.321 125 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 125 I C -0.906 175.189 176.117 -0.037 0.000 0.998 125 I CA -0.481 60.795 61.300 -0.040 0.000 1.227 125 I CB 1.570 39.532 38.000 -0.064 0.000 1.368 125 I HN 0.471 nan 8.210 nan 0.000 0.466 126 D N 6.704 127.108 120.400 0.007 0.000 2.280 126 D HA 0.322 4.962 4.640 -0.000 0.000 0.236 126 D C -0.524 175.734 176.300 -0.070 0.000 1.082 126 D CA -0.132 53.837 54.000 -0.051 0.000 0.834 126 D CB 2.395 43.288 40.800 0.156 0.000 1.100 126 D HN 0.060 nan 8.370 nan 0.000 0.486 127 V N 3.975 123.738 119.914 -0.253 0.000 2.304 127 V HA 0.332 4.452 4.120 -0.000 0.000 0.278 127 V C -0.419 175.514 176.094 -0.269 0.000 1.018 127 V CA -0.715 61.491 62.300 -0.156 0.000 0.814 127 V CB 0.080 31.849 31.823 -0.090 0.000 1.021 127 V HN 0.305 nan 8.190 nan 0.000 0.440 128 F N 2.126 122.120 119.950 0.072 0.000 2.421 128 F HA 0.664 5.191 4.527 -0.000 0.000 0.337 128 F C 0.755 176.582 175.800 0.045 0.000 1.105 128 F CA -0.292 57.752 58.000 0.074 0.000 1.049 128 F CB 2.066 41.139 39.000 0.122 0.000 1.139 128 F HN 0.261 nan 8.300 nan 0.000 0.479 129 T N 3.170 117.842 114.554 0.198 0.000 2.937 129 T HA 0.316 4.666 4.350 -0.000 0.000 0.297 129 T C -1.070 173.649 174.700 0.032 0.000 0.991 129 T CA -0.772 61.383 62.100 0.092 0.000 0.990 129 T CB 0.981 69.885 68.868 0.060 0.000 0.991 129 T HN 0.407 nan 8.240 nan 0.000 0.440 130 E N 2.926 123.135 120.200 0.014 0.000 2.210 130 E HA 0.383 4.733 4.350 -0.000 0.000 0.266 130 E C -0.787 175.753 176.600 -0.100 0.000 0.883 130 E CA -0.877 55.498 56.400 -0.041 0.000 0.761 130 E CB 2.567 32.293 29.700 0.044 0.000 1.156 130 E HN 0.398 nan 8.360 nan 0.000 0.412 131 I N 3.254 123.690 120.570 -0.222 0.000 2.379 131 I HA 0.005 4.175 4.170 -0.000 0.000 0.290 131 I C 1.348 177.398 176.117 -0.112 0.000 1.063 131 I CA 0.329 61.533 61.300 -0.161 0.000 1.351 131 I CB 0.475 38.346 38.000 -0.214 0.000 1.410 131 I HN 0.503 nan 8.210 nan 0.000 0.505 132 L N 5.000 126.216 121.223 -0.012 0.000 2.354 132 L HA 0.206 4.546 4.340 -0.000 0.000 0.212 132 L C 0.426 177.354 176.870 0.096 0.000 1.091 132 L CA 0.410 55.289 54.840 0.067 0.000 0.828 132 L CB -0.218 41.916 42.059 0.125 0.000 0.973 132 L HN 0.559 nan 8.230 nan 0.000 0.461 133 Q N -0.111 119.726 119.800 0.061 0.000 2.271 133 Q HA 0.610 4.950 4.340 -0.000 0.000 0.268 133 Q C -1.233 174.792 176.000 0.042 0.000 1.021 133 Q CA -0.336 55.506 55.803 0.064 0.000 0.802 133 Q CB 2.882 31.666 28.738 0.076 0.000 1.282 133 Q HN 0.159 nan 8.270 nan 0.000 0.431 134 A N 1.307 124.145 122.820 0.030 0.000 2.271 134 A HA 0.670 4.990 4.320 -0.000 0.000 0.317 134 A C -0.078 177.527 177.584 0.035 0.000 1.245 134 A CA 0.227 52.281 52.037 0.029 0.000 0.857 134 A CB 0.433 19.440 19.000 0.012 0.000 1.175 134 A HN 0.884 nan 8.150 nan 0.000 0.512 135 D N 1.202 121.627 120.400 0.041 0.000 2.785 135 D HA 0.694 5.333 4.640 -0.000 0.000 0.324 135 D C 0.198 176.519 176.300 0.035 0.000 1.523 135 D CA 0.736 54.759 54.000 0.039 0.000 0.789 135 D CB -0.340 40.488 40.800 0.047 0.000 1.171 135 D HN 2.530 nan 8.370 nan 0.000 0.447 136 A N -1.623 121.214 122.820 0.028 0.000 2.435 136 A HA 0.495 4.815 4.320 -0.000 0.000 0.686 136 A C 1.729 179.328 177.584 0.024 0.000 0.138 136 A CA 0.729 52.777 52.037 0.018 0.000 0.024 136 A CB -1.084 17.923 19.000 0.010 0.000 3.974 136 A HN 2.125 nan 8.150 nan 0.000 0.548 137 G N -0.170 108.634 108.800 0.008 0.000 2.153 137 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.252 137 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.252 137 G C 1.655 176.564 174.900 0.015 0.000 0.994 137 G CA 1.845 46.946 45.100 0.001 0.000 0.698 137 G HN 2.611 nan 8.290 nan 0.000 0.521 138 S N 0.299 116.027 115.700 0.048 0.000 2.423 138 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 138 S C 2.221 176.929 174.600 0.180 0.000 1.014 138 S CA 1.403 59.669 58.200 0.111 0.000 0.965 138 S CB -0.296 62.997 63.200 0.155 0.000 0.785 138 S HN 1.015 nan 8.310 nan 0.000 0.495 139 R N 1.075 121.617 120.500 0.070 0.000 2.148 139 R HA 0.141 4.481 4.340 -0.000 0.000 0.223 139 R C 1.991 178.280 176.300 -0.018 0.000 1.088 139 R CA 1.178 57.267 56.100 -0.018 0.000 0.985 139 R CB -0.624 29.565 30.300 -0.185 0.000 0.880 139 R HN 0.430 nan 8.270 nan 0.000 0.451 140 L N 0.682 121.878 121.223 -0.045 0.000 2.168 140 L HA 0.010 4.350 4.340 -0.000 0.000 0.203 140 L C 2.424 179.190 176.870 -0.174 0.000 1.078 140 L CA 0.279 55.060 54.840 -0.098 0.000 0.780 140 L CB -0.102 41.899 42.059 -0.096 0.000 0.939 140 L HN -0.041 nan 8.230 nan 0.000 0.451 141 V N -0.707 119.120 119.914 -0.146 0.000 2.407 141 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 141 V C 2.726 178.722 176.094 -0.163 0.000 1.055 141 V CA 1.994 64.154 62.300 -0.234 0.000 1.049 141 V CB -0.422 31.388 31.823 -0.021 0.000 0.662 141 V HN 0.530 nan 8.190 nan 0.000 0.455 142 S N 0.143 115.832 115.700 -0.019 0.000 2.355 142 S HA -0.189 4.281 4.470 -0.000 0.000 0.222 142 S C 1.995 176.593 174.600 -0.003 0.000 1.031 142 S CA 1.910 60.135 58.200 0.042 0.000 0.993 142 S CB -0.338 62.987 63.200 0.208 0.000 0.859 142 S HN 0.434 nan 8.310 nan 0.000 0.453 143 L N 1.247 122.450 121.223 -0.034 0.000 2.046 143 L HA 0.108 4.448 4.340 -0.000 0.000 0.208 143 L C 2.419 179.241 176.870 -0.081 0.000 1.077 143 L CA 1.989 56.802 54.840 -0.044 0.000 0.747 143 L CB -0.636 41.392 42.059 -0.051 0.000 0.896 143 L HN 0.401 nan 8.230 nan 0.000 0.432 144 M N -1.088 118.397 119.600 -0.192 0.000 2.156 144 M HA -0.110 4.369 4.480 -0.000 0.000 0.264 144 M C 2.317 178.561 176.300 -0.093 0.000 1.067 144 M CA 1.492 56.655 55.300 -0.228 0.000 1.131 144 M CB -0.553 31.682 32.600 -0.608 0.000 1.368 144 M HN 0.441 nan 8.290 nan 0.000 0.416 145 A N 0.710 123.477 122.820 -0.087 0.000 1.908 145 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 145 A C 2.375 179.995 177.584 0.059 0.000 1.181 145 A CA 2.123 54.211 52.037 0.085 0.000 0.627 145 A CB -0.973 18.088 19.000 0.102 0.000 0.818 145 A HN 0.499 nan 8.150 nan 0.000 0.445 146 A N -0.973 121.862 122.820 0.024 0.000 1.858 146 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 146 A C 2.495 180.090 177.584 0.019 0.000 1.190 146 A CA 2.234 54.282 52.037 0.020 0.000 0.617 146 A CB -1.144 17.863 19.000 0.012 0.000 0.827 146 A HN 0.569 nan 8.150 nan 0.000 0.443 147 S N -0.604 115.106 115.700 0.018 0.000 2.374 147 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 147 S C 1.920 176.547 174.600 0.045 0.000 1.037 147 S CA 1.684 59.902 58.200 0.030 0.000 1.024 147 S CB -0.487 62.733 63.200 0.034 0.000 0.861 147 S HN 0.464 nan 8.310 nan 0.000 0.456 148 L N 0.750 122.011 121.223 0.063 0.000 2.109 148 L HA 0.006 4.346 4.340 -0.000 0.000 0.207 148 L C 2.848 179.746 176.870 0.046 0.000 1.086 148 L CA 1.131 56.014 54.840 0.072 0.000 0.760 148 L CB -0.570 41.562 42.059 0.121 0.000 0.910 148 L HN 0.387 nan 8.230 nan 0.000 0.437 149 A N -0.119 122.724 122.820 0.037 0.000 1.969 149 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 149 A C 2.240 179.817 177.584 -0.012 0.000 1.169 149 A CA 1.246 53.288 52.037 0.008 0.000 0.635 149 A CB -0.579 18.421 19.000 -0.001 0.000 0.810 149 A HN 0.340 nan 8.150 nan 0.000 0.445 150 L N -0.796 120.425 121.223 -0.003 0.000 2.017 150 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 150 L C 3.114 179.986 176.870 0.003 0.000 1.073 150 L CA 1.154 55.990 54.840 -0.007 0.000 0.745 150 L CB -0.554 41.508 42.059 0.005 0.000 0.894 150 L HN 0.414 nan 8.230 nan 0.000 0.432 151 A N -0.273 122.559 122.820 0.019 0.000 1.940 151 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 151 A C 1.948 179.541 177.584 0.014 0.000 1.176 151 A CA 2.249 54.300 52.037 0.024 0.000 0.631 151 A CB -0.678 18.340 19.000 0.032 0.000 0.814 151 A HN 0.469 nan 8.150 nan 0.000 0.446 152 D N -0.342 120.063 120.400 0.008 0.000 2.144 152 D HA 0.038 4.678 4.640 -0.000 0.000 0.200 152 D C 1.830 178.123 176.300 -0.012 0.000 0.978 152 D CA 1.254 55.255 54.000 0.000 0.000 0.833 152 D CB -0.179 40.621 40.800 0.000 0.000 0.961 152 D HN 0.339 nan 8.370 nan 0.000 0.470 153 A N -0.554 122.251 122.820 -0.025 0.000 2.239 153 A HA 0.327 4.647 4.320 -0.000 0.000 0.209 153 A C 1.785 179.353 177.584 -0.026 0.000 1.171 153 A CA 1.070 53.082 52.037 -0.040 0.000 0.768 153 A CB -0.857 18.102 19.000 -0.067 0.000 0.790 153 A HN 0.460 nan 8.150 nan 0.000 0.478 154 G N -0.862 107.936 108.800 -0.005 0.000 2.221 154 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.265 154 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.265 154 G C -0.005 174.913 174.900 0.031 0.000 1.041 154 G CA 0.409 45.518 45.100 0.015 0.000 0.807 154 G HN 0.505 nan 8.290 nan 0.000 0.502 155 I N 1.330 121.914 120.570 0.023 0.000 2.342 155 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 155 I C -1.737 174.443 176.117 0.106 0.000 1.010 155 I CA -2.401 58.932 61.300 0.054 0.000 1.308 155 I CB 1.362 39.353 38.000 -0.015 0.000 1.400 155 I HN -0.114 nan 8.210 nan 0.000 0.488 156 P HA 0.227 nan 4.420 nan 0.000 0.267 156 P C -0.889 176.474 177.300 0.105 0.000 1.205 156 P CA 0.151 63.326 63.100 0.126 0.000 0.765 156 P CB 0.499 32.276 31.700 0.128 0.000 0.828 157 M N 1.896 121.540 119.600 0.073 0.000 2.550 157 M HA 0.373 4.853 4.480 -0.000 0.000 0.292 157 M C 1.316 177.646 176.300 0.049 0.000 1.221 157 M CA -0.794 54.543 55.300 0.061 0.000 0.873 157 M CB 2.780 35.416 32.600 0.059 0.000 1.727 157 M HN 0.182 nan 8.290 nan 0.000 0.459 158 R N 0.330 120.854 120.500 0.039 0.000 2.091 158 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 158 R C 0.051 176.376 176.300 0.040 0.000 1.136 158 R CA 1.325 57.444 56.100 0.030 0.000 0.959 158 R CB -0.020 30.291 30.300 0.018 0.000 0.856 158 R HN 0.591 nan 8.270 nan 0.000 0.437 159 D N -2.369 118.061 120.400 0.051 0.000 2.710 159 D HA 0.237 4.877 4.640 -0.000 0.000 0.276 159 D C -1.246 175.116 176.300 0.102 0.000 1.267 159 D CA -0.624 53.425 54.000 0.082 0.000 0.772 159 D CB 0.911 41.738 40.800 0.044 0.000 1.299 159 D HN -0.176 nan 8.370 nan 0.000 0.421 160 L N 0.909 122.244 121.223 0.186 0.000 2.453 160 L HA 0.421 4.761 4.340 -0.000 0.000 0.261 160 L C 0.257 177.216 176.870 0.148 0.000 1.179 160 L CA -0.398 54.556 54.840 0.190 0.000 0.813 160 L CB 0.490 42.707 42.059 0.264 0.000 1.110 160 L HN 0.315 nan 8.230 nan 0.000 0.466 161 I N 1.818 122.447 120.570 0.100 0.000 2.339 161 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 161 I C -0.031 176.120 176.117 0.057 0.000 0.994 161 I CA -0.183 61.145 61.300 0.047 0.000 1.191 161 I CB 1.568 39.575 38.000 0.012 0.000 1.343 161 I HN 0.586 nan 8.210 nan 0.000 0.458 162 A N 4.690 127.536 122.820 0.044 0.000 2.365 162 A HA 0.958 5.278 4.320 -0.000 0.000 0.318 162 A C -0.263 177.316 177.584 -0.008 0.000 1.091 162 A CA -0.561 51.505 52.037 0.049 0.000 0.763 162 A CB 1.650 20.729 19.000 0.133 0.000 1.248 162 A HN 0.822 nan 8.150 nan 0.000 0.442 163 G N -0.142 108.640 108.800 -0.030 0.000 2.742 163 G HA2 0.686 4.646 3.960 -0.000 0.000 0.296 163 G HA3 0.686 4.646 3.960 -0.000 0.000 0.296 163 G C -1.092 173.787 174.900 -0.035 0.000 1.436 163 G CA 0.077 45.153 45.100 -0.040 0.000 0.928 163 G HN 1.751 nan 8.290 nan 0.000 0.520 164 V N -1.216 118.683 119.914 -0.025 0.000 3.040 164 V HA 0.944 5.064 4.120 -0.000 0.000 0.312 164 V C 0.278 176.348 176.094 -0.039 0.000 1.115 164 V CA -1.117 61.173 62.300 -0.016 0.000 0.998 164 V CB 1.499 33.325 31.823 0.005 0.000 1.042 164 V HN 1.639 nan 8.190 nan 0.000 0.433 165 A N 1.975 124.775 122.820 -0.033 0.000 2.274 165 A HA 0.790 5.110 4.320 -0.000 0.000 0.309 165 A C -0.418 177.146 177.584 -0.033 0.000 1.226 165 A CA -0.554 51.453 52.037 -0.050 0.000 0.853 165 A CB 1.151 20.125 19.000 -0.043 0.000 1.146 165 A HN 1.409 nan 8.150 nan 0.000 0.518 166 V N 2.526 122.411 119.914 -0.049 0.000 2.667 166 V HA 0.915 5.035 4.120 -0.000 0.000 0.308 166 V C 0.526 176.606 176.094 -0.024 0.000 1.048 166 V CA 0.753 63.036 62.300 -0.028 0.000 0.928 166 V CB 1.925 33.730 31.823 -0.029 0.000 1.004 166 V HN 1.429 nan 8.190 nan 0.000 0.444 167 G N 4.263 113.061 108.800 -0.004 0.000 2.731 167 G HA2 0.542 4.502 3.960 -0.000 0.000 0.309 167 G HA3 0.542 4.502 3.960 -0.000 0.000 0.309 167 G C -1.577 173.335 174.900 0.020 0.000 1.273 167 G CA -0.562 44.542 45.100 0.006 0.000 0.798 167 G HN 0.716 nan 8.290 nan 0.000 0.509 172 V N 2.243 122.172 119.914 0.025 0.000 2.435 172 V HA 0.513 4.633 4.120 -0.000 0.000 0.290 172 V C 0.187 176.296 176.094 0.025 0.000 1.030 172 V CA -0.729 61.585 62.300 0.023 0.000 0.881 172 V CB 1.822 33.657 31.823 0.020 0.000 0.983 172 V HN 0.227 nan 8.190 nan 0.000 0.445 173 I N 6.139 126.722 120.570 0.022 0.000 2.471 173 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 173 I C 0.046 176.174 176.117 0.018 0.000 1.079 173 I CA 0.387 61.699 61.300 0.020 0.000 1.398 173 I CB 0.466 38.476 38.000 0.017 0.000 1.403 173 I HN 0.576 nan 8.210 nan 0.000 0.530 174 I N 4.559 125.140 120.570 0.019 0.000 2.785 174 I HA 0.638 4.808 4.170 -0.000 0.000 0.302 174 I C -1.179 174.948 176.117 0.018 0.000 1.069 174 I CA -1.165 60.148 61.300 0.021 0.000 1.045 174 I CB 2.056 40.072 38.000 0.026 0.000 1.236 174 I HN 0.327 nan 8.210 nan 0.000 0.429 175 L N 3.660 124.897 121.223 0.023 0.000 2.322 175 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 175 L C -0.838 176.051 176.870 0.032 0.000 1.014 175 L CA 0.354 55.208 54.840 0.024 0.000 0.815 175 L CB 1.115 43.192 42.059 0.029 0.000 1.247 175 L HN 0.809 nan 8.230 nan 0.000 0.421 176 D N 3.494 123.910 120.400 0.027 0.000 4.621 176 D HA -0.171 4.469 4.640 -0.000 0.000 0.241 176 D C -1.237 175.084 176.300 0.035 0.000 1.065 176 D CA 0.832 54.853 54.000 0.035 0.000 1.247 176 D CB -0.171 40.664 40.800 0.058 0.000 0.793 176 D HN 0.493 nan 8.370 nan 0.000 0.391 177 L N 2.515 123.754 121.223 0.026 0.000 2.399 177 L HA 0.460 4.800 4.340 -0.000 0.000 0.266 177 L C 1.507 178.397 176.870 0.034 0.000 1.114 177 L CA -0.773 54.084 54.840 0.028 0.000 0.804 177 L CB 0.989 43.058 42.059 0.017 0.000 1.146 177 L HN 0.344 nan 8.230 nan 0.000 0.451 178 N N -0.289 118.436 118.700 0.041 0.000 2.538 178 N HA 0.163 4.903 4.740 -0.000 0.000 0.292 178 N C 1.032 176.566 175.510 0.040 0.000 1.262 178 N CA 0.244 53.320 53.050 0.045 0.000 0.976 178 N CB 0.858 39.376 38.487 0.052 0.000 1.161 178 N HN 0.716 nan 8.380 nan 0.000 0.598 179 E N -0.684 119.541 120.200 0.042 0.000 2.265 179 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 179 E C 1.457 178.080 176.600 0.037 0.000 0.996 179 E CA 1.833 58.252 56.400 0.031 0.000 0.832 179 E CB -0.951 28.771 29.700 0.036 0.000 0.756 179 E HN 0.628 nan 8.360 nan 0.000 0.491 180 T N -0.425 114.180 114.554 0.085 0.000 3.010 180 T HA 0.073 4.422 4.350 -0.000 0.000 0.252 180 T C 1.851 176.668 174.700 0.196 0.000 1.047 180 T CA 0.773 62.980 62.100 0.179 0.000 1.140 180 T CB 0.100 69.082 68.868 0.190 0.000 0.885 180 T HN 0.540 nan 8.240 nan 0.000 0.464 181 E N 1.266 121.537 120.200 0.117 0.000 2.107 181 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 181 E C 1.985 178.619 176.600 0.056 0.000 0.982 181 E CA 0.699 57.160 56.400 0.101 0.000 0.809 181 E CB -0.004 29.738 29.700 0.069 0.000 0.756 181 E HN 0.298 nan 8.360 nan 0.000 0.459 182 D N 0.226 120.634 120.400 0.013 0.000 2.117 182 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 182 D C 1.966 178.209 176.300 -0.095 0.000 0.987 182 D CA 1.828 55.808 54.000 -0.034 0.000 0.829 182 D CB 0.201 40.977 40.800 -0.040 0.000 0.961 182 D HN 0.194 nan 8.370 nan 0.000 0.460 183 M N -1.581 117.918 119.600 -0.169 0.000 2.506 183 M HA 0.095 4.575 4.480 -0.000 0.000 0.260 183 M C 1.462 177.367 176.300 -0.658 0.000 1.104 183 M CA 0.775 55.803 55.300 -0.454 0.000 1.112 183 M CB -1.128 31.112 32.600 -0.599 0.000 1.401 183 M HN 0.249 nan 8.290 nan 0.000 0.473 184 W N -0.581 120.721 121.300 0.002 0.000 2.555 184 W HA 0.523 5.183 4.660 -0.000 0.000 0.324 184 W C 1.147 177.668 176.519 0.003 0.000 0.973 184 W CA -0.354 56.993 57.345 0.003 0.000 1.481 184 W CB 0.097 29.559 29.460 0.004 0.000 1.064 184 W HN 0.440 nan 8.180 nan 0.000 0.543 185 G N 0.951 109.848 108.800 0.162 0.000 2.527 185 G HA2 0.090 4.050 3.960 -0.000 0.000 0.248 185 G HA3 0.090 4.050 3.960 -0.000 0.000 0.248 185 G C 0.466 175.408 174.900 0.070 0.000 1.231 185 G CA -0.147 45.015 45.100 0.103 0.000 0.838 185 G HN 0.097 nan 8.290 nan 0.000 0.570 186 E N -0.089 120.148 120.200 0.061 0.000 2.274 186 E HA 0.235 4.585 4.350 -0.000 0.000 0.194 186 E C 1.012 177.629 176.600 0.028 0.000 0.996 186 E CA 1.200 57.627 56.400 0.045 0.000 0.840 186 E CB 0.088 29.815 29.700 0.045 0.000 0.772 186 E HN 0.692 nan 8.360 nan 0.000 0.491 187 A N -0.222 122.613 122.820 0.024 0.000 2.594 187 A HA 0.571 4.890 4.320 -0.000 0.000 0.295 187 A C -1.698 175.885 177.584 -0.001 0.000 1.071 187 A CA -0.440 51.604 52.037 0.011 0.000 0.685 187 A CB 1.543 20.558 19.000 0.025 0.000 1.285 187 A HN 0.093 nan 8.150 nan 0.000 0.405 188 D N 0.841 121.228 120.400 -0.021 0.000 2.602 188 D HA 0.464 5.104 4.640 -0.000 0.000 0.245 188 D C -0.984 175.274 176.300 -0.071 0.000 1.325 188 D CA 0.000 53.977 54.000 -0.040 0.000 0.952 188 D CB 0.942 41.715 40.800 -0.045 0.000 1.317 188 D HN 0.513 nan 8.370 nan 0.000 0.577 189 M N 5.726 125.272 119.600 -0.091 0.000 1.987 189 M HA 0.419 4.899 4.480 -0.000 0.000 0.298 189 M C -2.752 173.420 176.300 -0.213 0.000 0.892 189 M CA -1.901 53.296 55.300 -0.172 0.000 0.885 189 M CB 1.692 34.202 32.600 -0.150 0.000 1.469 189 M HN 0.100 nan 8.290 nan 0.000 0.389 190 P HA 0.281 nan 4.420 nan 0.000 0.276 190 P C -1.135 176.008 177.300 -0.262 0.000 1.235 190 P CA 0.207 63.196 63.100 -0.185 0.000 0.772 190 P CB 0.746 32.361 31.700 -0.142 0.000 0.871 191 I N 2.212 122.678 120.570 -0.174 0.000 2.499 191 I HA 0.572 4.742 4.170 -0.000 0.000 0.288 191 I C -0.257 175.846 176.117 -0.023 0.000 1.048 191 I CA -0.877 60.361 61.300 -0.105 0.000 1.062 191 I CB 2.230 40.203 38.000 -0.045 0.000 1.238 191 I HN 0.282 nan 8.210 nan 0.000 0.426 192 A N 7.822 130.653 122.820 0.018 0.000 2.343 192 A HA 0.932 5.252 4.320 -0.000 0.000 0.316 192 A C -0.687 176.907 177.584 0.017 0.000 1.104 192 A CA -0.567 51.471 52.037 0.002 0.000 0.768 192 A CB 1.568 20.558 19.000 -0.017 0.000 1.213 192 A HN 0.700 nan 8.150 nan 0.000 0.456 193 M N 1.827 121.419 119.600 -0.013 0.000 2.644 193 M HA 0.464 4.944 4.480 -0.000 0.000 0.304 193 M C -0.748 175.508 176.300 -0.072 0.000 1.215 193 M CA -0.346 54.931 55.300 -0.038 0.000 0.871 193 M CB 2.260 34.823 32.600 -0.063 0.000 1.740 193 M HN 0.683 nan 8.290 nan 0.000 0.464 194 M N 2.463 122.010 119.600 -0.088 0.000 2.495 194 M HA 0.223 4.703 4.480 -0.000 0.000 0.346 194 M C -1.906 174.253 176.300 -0.234 0.000 1.251 194 M CA -1.614 53.610 55.300 -0.126 0.000 1.249 194 M CB 0.442 33.004 32.600 -0.063 0.000 1.229 194 M HN 0.207 nan 8.290 nan 0.000 0.450 195 P HA -0.108 nan 4.420 nan 0.000 0.216 195 P C 1.081 178.148 177.300 -0.390 0.000 1.150 195 P CA 1.337 64.127 63.100 -0.517 0.000 0.837 195 P CB 0.269 31.379 31.700 -0.984 0.000 0.786 196 S N -1.142 114.318 115.700 -0.400 0.000 2.453 196 S HA 0.018 4.488 4.470 -0.000 0.000 0.231 196 S C 1.546 176.097 174.600 -0.081 0.000 1.005 196 S CA 0.863 58.978 58.200 -0.141 0.000 0.949 196 S CB -0.677 62.525 63.200 0.005 0.000 0.774 196 S HN 0.143 nan 8.310 nan 0.000 0.510 197 L N 0.491 121.657 121.223 -0.094 0.000 2.616 197 L HA 0.281 4.621 4.340 -0.000 0.000 0.229 197 L C -0.073 176.760 176.870 -0.063 0.000 1.110 197 L CA -0.057 54.748 54.840 -0.058 0.000 0.884 197 L CB -0.466 41.567 42.059 -0.044 0.000 1.115 197 L HN 0.213 nan 8.230 nan 0.000 0.481 198 N N 0.599 119.247 118.700 -0.087 0.000 2.735 198 N HA -0.177 4.563 4.740 -0.000 0.000 0.248 198 N C -0.416 175.058 175.510 -0.060 0.000 1.083 198 N CA 0.270 53.274 53.050 -0.075 0.000 0.703 198 N CB -0.530 37.922 38.487 -0.058 0.000 1.005 198 N HN 0.295 nan 8.380 nan 0.000 0.550 199 Q N 0.511 120.275 119.800 -0.061 0.000 2.325 199 Q HA 0.372 4.712 4.340 -0.000 0.000 0.262 199 Q C -0.355 175.627 176.000 -0.031 0.000 0.968 199 Q CA -0.486 55.291 55.803 -0.043 0.000 0.877 199 Q CB 1.941 30.658 28.738 -0.036 0.000 1.253 199 Q HN 0.092 nan 8.270 nan 0.000 0.448 200 V N 3.214 123.117 119.914 -0.018 0.000 2.405 200 V HA 0.071 4.191 4.120 -0.000 0.000 0.264 200 V C 1.243 177.353 176.094 0.026 0.000 1.048 200 V CA 0.283 62.595 62.300 0.019 0.000 0.966 200 V CB 0.925 32.764 31.823 0.026 0.000 1.015 200 V HN 0.824 nan 8.190 nan 0.000 0.477 201 T N 4.700 119.274 114.554 0.032 0.000 2.939 201 T HA 0.225 4.575 4.350 -0.000 0.000 0.254 201 T C 0.365 175.089 174.700 0.041 0.000 1.041 201 T CA 0.779 62.893 62.100 0.024 0.000 1.142 201 T CB 0.065 68.938 68.868 0.008 0.000 0.874 201 T HN 0.396 nan 8.240 nan 0.000 0.452 202 L N 0.670 121.932 121.223 0.065 0.000 2.408 202 L HA 0.674 5.014 4.340 -0.000 0.000 0.268 202 L C -2.036 174.933 176.870 0.165 0.000 0.986 202 L CA -1.080 53.804 54.840 0.073 0.000 0.820 202 L CB 2.242 44.308 42.059 0.011 0.000 1.303 202 L HN 0.146 nan 8.230 nan 0.000 0.411 203 F N 3.488 123.431 119.950 -0.011 0.000 2.722 203 F HA 0.468 4.994 4.527 -0.000 0.000 0.336 203 F C -1.009 174.794 175.800 0.005 0.000 1.216 203 F CA -0.090 57.914 58.000 0.007 0.000 1.065 203 F CB 1.572 40.589 39.000 0.027 0.000 1.325 203 F HN 0.474 nan 8.300 nan 0.000 0.524 204 Q N 4.327 123.952 119.800 -0.291 0.000 2.456 204 Q HA 0.770 5.110 4.340 -0.000 0.000 0.283 204 Q C -2.073 173.778 176.000 -0.248 0.000 1.084 204 Q CA -1.318 54.389 55.803 -0.160 0.000 0.801 204 Q CB 3.503 32.174 28.738 -0.112 0.000 1.434 204 Q HN 0.626 nan 8.270 nan 0.000 0.419 205 L N 1.821 122.981 121.223 -0.104 0.000 2.516 205 L HA 0.504 4.844 4.340 -0.000 0.000 0.267 205 L C -2.058 174.782 176.870 -0.049 0.000 0.957 205 L CA -0.175 54.616 54.840 -0.080 0.000 0.860 205 L CB 1.805 43.850 42.059 -0.022 0.000 1.265 205 L HN 0.746 nan 8.230 nan 0.000 0.403 206 N N 3.745 122.413 118.700 -0.053 0.000 2.372 206 N HA 0.948 5.688 4.740 -0.000 0.000 0.291 206 N C 0.060 175.551 175.510 -0.031 0.000 1.024 206 N CA -0.063 52.962 53.050 -0.042 0.000 0.873 206 N CB 2.169 40.626 38.487 -0.051 0.000 1.206 206 N HN 1.034 nan 8.380 nan 0.000 0.486 207 G N -0.084 108.703 108.800 -0.022 0.000 2.297 207 G HA2 0.133 4.093 3.960 -0.000 0.000 0.209 207 G HA3 0.133 4.093 3.960 -0.000 0.000 0.209 207 G C -1.445 173.454 174.900 -0.003 0.000 1.267 207 G CA -0.512 44.582 45.100 -0.010 0.000 1.127 207 G HN 0.811 nan 8.290 nan 0.000 0.498 208 S N -0.442 115.264 115.700 0.009 0.000 2.547 208 S HA 0.837 5.307 4.470 -0.000 0.000 0.281 208 S C -0.428 174.189 174.600 0.029 0.000 1.118 208 S CA -0.321 57.887 58.200 0.013 0.000 0.947 208 S CB 0.964 64.172 63.200 0.013 0.000 1.053 208 S HN 0.708 nan 8.310 nan 0.000 0.482 209 M N 2.583 122.203 119.600 0.033 0.000 2.465 209 M HA 0.306 4.786 4.480 -0.000 0.000 0.284 209 M C -0.364 175.969 176.300 0.056 0.000 1.212 209 M CA -0.664 54.672 55.300 0.061 0.000 0.910 209 M CB 2.547 35.214 32.600 0.111 0.000 1.725 209 M HN 0.745 nan 8.290 nan 0.000 0.477 210 T N -1.357 113.238 114.554 0.069 0.000 2.899 210 T HA 0.361 4.711 4.350 -0.000 0.000 0.295 210 T C -2.203 172.565 174.700 0.112 0.000 1.033 210 T CA -1.367 60.772 62.100 0.065 0.000 1.084 210 T CB 0.781 69.681 68.868 0.055 0.000 0.979 210 T HN 0.354 nan 8.240 nan 0.000 0.532 211 P HA -0.110 nan 4.420 nan 0.000 0.217 211 P C 1.056 178.497 177.300 0.236 0.000 1.148 211 P CA 1.112 64.310 63.100 0.164 0.000 0.828 211 P CB 0.042 31.797 31.700 0.092 0.000 0.783 212 D N -0.176 120.307 120.400 0.138 0.000 2.097 212 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 212 D C 1.826 178.181 176.300 0.093 0.000 0.984 212 D CA 1.041 55.100 54.000 0.099 0.000 0.826 212 D CB -0.727 40.109 40.800 0.061 0.000 0.973 212 D HN 0.297 nan 8.370 nan 0.000 0.460 213 E N 0.016 120.278 120.200 0.105 0.000 2.072 213 E HA -0.130 4.219 4.350 -0.000 0.000 0.191 213 E C 1.923 178.592 176.600 0.114 0.000 0.985 213 E CA 0.312 56.764 56.400 0.088 0.000 0.801 213 E CB -0.252 29.498 29.700 0.083 0.000 0.750 213 E HN 0.215 nan 8.360 nan 0.000 0.452 214 F N 1.824 121.796 119.950 0.037 0.000 2.120 214 F HA -0.245 4.282 4.527 -0.000 0.000 0.300 214 F C 2.156 177.996 175.800 0.066 0.000 1.095 214 F CA 1.657 59.692 58.000 0.059 0.000 1.249 214 F CB -0.068 38.973 39.000 0.068 0.000 0.995 214 F HN -0.208 nan 8.300 nan 0.000 0.480 215 R N -0.231 120.132 120.500 -0.229 0.000 2.148 215 R HA -0.107 4.233 4.340 -0.000 0.000 0.223 215 R C 2.322 178.509 176.300 -0.189 0.000 1.088 215 R CA 1.524 57.428 56.100 -0.326 0.000 0.985 215 R CB -0.214 30.020 30.300 -0.110 0.000 0.880 215 R HN 0.499 nan 8.270 nan 0.000 0.451 216 Q N -0.517 119.229 119.800 -0.091 0.000 2.020 216 Q HA -0.046 4.294 4.340 -0.000 0.000 0.198 216 Q C 2.189 178.151 176.000 -0.064 0.000 0.974 216 Q CA 1.410 57.180 55.803 -0.056 0.000 0.829 216 Q CB -0.096 28.633 28.738 -0.015 0.000 0.894 216 Q HN 0.317 nan 8.270 nan 0.000 0.433 217 A N 0.688 123.474 122.820 -0.057 0.000 1.948 217 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 217 A C 2.362 179.902 177.584 -0.073 0.000 1.177 217 A CA 2.011 54.022 52.037 -0.044 0.000 0.636 217 A CB -1.549 17.447 19.000 -0.006 0.000 0.815 217 A HN 0.478 nan 8.150 nan 0.000 0.449 218 F N -0.353 119.506 119.950 -0.152 0.000 2.186 218 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 218 F C 2.099 177.850 175.800 -0.083 0.000 1.090 218 F CA 1.960 59.882 58.000 -0.130 0.000 1.307 218 F CB -1.025 37.807 39.000 -0.280 0.000 1.019 218 F HN 0.350 nan 8.300 nan 0.000 0.489 219 D N -0.410 119.935 120.400 -0.091 0.000 2.219 219 D HA -0.039 4.600 4.640 -0.000 0.000 0.205 219 D C 2.072 178.352 176.300 -0.033 0.000 0.970 219 D CA 1.043 55.009 54.000 -0.057 0.000 0.851 219 D CB -0.234 40.534 40.800 -0.054 0.000 0.943 219 D HN 0.432 nan 8.370 nan 0.000 0.488 220 L N 0.332 121.538 121.223 -0.029 0.000 2.095 220 L HA 0.131 4.471 4.340 -0.000 0.000 0.204 220 L C 2.063 178.929 176.870 -0.008 0.000 1.080 220 L CA 1.409 56.241 54.840 -0.012 0.000 0.759 220 L CB -0.732 41.323 42.059 -0.008 0.000 0.914 220 L HN -0.054 nan 8.230 nan 0.000 0.439 221 A N -0.768 122.043 122.820 -0.014 0.000 1.908 221 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 221 A C 2.266 179.848 177.584 -0.004 0.000 1.181 221 A CA 2.182 54.214 52.037 -0.008 0.000 0.627 221 A CB -1.221 17.773 19.000 -0.011 0.000 0.818 221 A HN 0.305 nan 8.150 nan 0.000 0.445 222 V N 0.269 120.177 119.914 -0.009 0.000 2.287 222 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 222 V C 2.488 178.577 176.094 -0.008 0.000 1.053 222 V CA 2.522 64.814 62.300 -0.014 0.000 1.027 222 V CB -0.732 31.077 31.823 -0.023 0.000 0.646 222 V HN 0.591 nan 8.190 nan 0.000 0.447 223 K N 0.095 120.493 120.400 -0.003 0.000 2.063 223 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 223 K C 2.258 178.867 176.600 0.015 0.000 1.048 223 K CA 1.528 57.818 56.287 0.006 0.000 0.928 223 K CB -0.680 31.825 32.500 0.009 0.000 0.713 223 K HN 0.572 nan 8.250 nan 0.000 0.442 224 G N 1.608 110.419 108.800 0.017 0.000 2.404 224 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 224 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 224 G C 1.541 176.455 174.900 0.025 0.000 1.174 224 G CA 0.620 45.736 45.100 0.027 0.000 0.780 224 G HN 0.126 nan 8.290 nan 0.000 0.537 225 I N 1.123 121.704 120.570 0.018 0.000 2.208 225 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 225 I C 2.519 178.663 176.117 0.044 0.000 1.097 225 I CA 0.919 62.232 61.300 0.021 0.000 1.363 225 I CB -0.189 37.807 38.000 -0.007 0.000 1.051 225 I HN 0.074 nan 8.210 nan 0.000 0.413 226 N N 0.811 119.528 118.700 0.029 0.000 2.149 226 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 226 N C 1.863 177.415 175.510 0.070 0.000 1.019 226 N CA 1.440 54.526 53.050 0.061 0.000 0.857 226 N CB -0.279 38.227 38.487 0.031 0.000 0.997 226 N HN 0.373 nan 8.380 nan 0.000 0.426 227 I N 0.660 121.236 120.570 0.010 0.000 2.286 227 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 227 I C 1.979 178.016 176.117 -0.134 0.000 1.104 227 I CA 0.700 61.955 61.300 -0.075 0.000 1.397 227 I CB -0.091 37.856 38.000 -0.088 0.000 1.072 227 I HN 0.023 nan 8.210 nan 0.000 0.417 228 I N -0.389 120.151 120.570 -0.051 0.000 2.226 228 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 228 I C 2.596 178.749 176.117 0.060 0.000 1.100 228 I CA 1.445 62.742 61.300 -0.006 0.000 1.374 228 I CB -0.500 37.559 38.000 0.098 0.000 1.057 228 I HN 0.216 nan 8.210 nan 0.000 0.413 229 Y N 2.538 122.820 120.300 -0.031 0.000 2.165 229 Y HA -0.308 4.242 4.550 -0.000 0.000 0.286 229 Y C 2.339 178.218 175.900 -0.035 0.000 1.155 229 Y CA 1.683 59.773 58.100 -0.016 0.000 1.164 229 Y CB -0.523 37.928 38.460 -0.016 0.000 0.978 229 Y HN 0.214 nan 8.280 nan 0.000 0.513 230 N N 0.240 118.883 118.700 -0.094 0.000 2.166 230 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 230 N C 1.886 177.274 175.510 -0.203 0.000 1.019 230 N CA 1.719 54.658 53.050 -0.186 0.000 0.856 230 N CB -0.575 37.844 38.487 -0.113 0.000 0.993 230 N HN 0.422 nan 8.380 nan 0.000 0.426 231 L N 0.925 122.033 121.223 -0.192 0.000 2.109 231 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 231 L C 2.097 178.881 176.870 -0.145 0.000 1.086 231 L CA 0.918 55.644 54.840 -0.190 0.000 0.760 231 L CB -0.301 41.610 42.059 -0.246 0.000 0.910 231 L HN 0.165 nan 8.230 nan 0.000 0.437 232 E N 0.372 120.508 120.200 -0.107 0.000 2.051 232 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 232 E C 2.573 179.092 176.600 -0.135 0.000 0.991 232 E CA 1.527 57.890 56.400 -0.061 0.000 0.799 232 E CB -0.159 29.552 29.700 0.018 0.000 0.748 232 E HN 0.495 nan 8.360 nan 0.000 0.449 233 R N 1.293 121.633 120.500 -0.266 0.000 2.237 233 R HA -0.113 4.227 4.340 -0.000 0.000 0.219 233 R C 1.740 177.942 176.300 -0.163 0.000 1.080 233 R CA 1.762 57.697 56.100 -0.276 0.000 0.995 233 R CB -0.695 29.331 30.300 -0.457 0.000 0.875 233 R HN 0.166 nan 8.270 nan 0.000 0.462 234 E N -0.443 119.671 120.200 -0.142 0.000 2.127 234 E HA 0.216 4.566 4.350 -0.000 0.000 0.191 234 E C 2.229 178.785 176.600 -0.073 0.000 0.964 234 E CA 0.970 57.311 56.400 -0.097 0.000 0.832 234 E CB -0.159 29.483 29.700 -0.097 0.000 0.790 234 E HN 0.418 nan 8.360 nan 0.000 0.465 235 A N 0.513 123.284 122.820 -0.081 0.000 2.076 235 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 235 A C 1.992 179.562 177.584 -0.024 0.000 1.160 235 A CA 1.073 53.075 52.037 -0.057 0.000 0.653 235 A CB -0.509 18.447 19.000 -0.074 0.000 0.801 235 A HN 0.356 nan 8.150 nan 0.000 0.455 236 L N -0.659 120.545 121.223 -0.033 0.000 2.131 236 L HA -0.022 4.318 4.340 -0.000 0.000 0.206 236 L C 2.238 179.101 176.870 -0.012 0.000 1.087 236 L CA 1.884 56.714 54.840 -0.018 0.000 0.767 236 L CB -0.409 41.633 42.059 -0.029 0.000 0.917 236 L HN 0.331 nan 8.230 nan 0.000 0.441 237 K N -1.082 119.305 120.400 -0.021 0.000 2.007 237 K HA -0.039 4.280 4.320 -0.000 0.000 0.206 237 K C 1.857 178.457 176.600 -0.000 0.000 1.047 237 K CA 1.627 57.906 56.287 -0.013 0.000 0.937 237 K CB -0.219 32.268 32.500 -0.022 0.000 0.718 237 K HN 0.394 nan 8.250 nan 0.000 0.438 238 S N -0.379 115.323 115.700 0.004 0.000 2.539 238 S HA 0.227 4.697 4.470 -0.000 0.000 0.221 238 S C 0.556 175.188 174.600 0.053 0.000 0.987 238 S CA -0.083 58.132 58.200 0.025 0.000 0.929 238 S CB 0.486 63.701 63.200 0.025 0.000 0.832 238 S HN 0.134 nan 8.310 nan 0.000 0.492 239 K N -1.009 119.419 120.400 0.047 0.000 3.606 239 K HA -0.203 4.117 4.320 -0.000 0.000 0.289 239 K C -0.694 175.998 176.600 0.152 0.000 1.221 239 K CA 1.776 58.106 56.287 0.073 0.000 1.028 239 K CB -1.731 30.805 32.500 0.059 0.000 1.299 239 K HN 0.706 nan 8.250 nan 0.000 0.454 240 Y N -0.760 119.524 120.300 -0.027 0.000 2.362 240 Y HA 0.556 5.106 4.550 -0.000 0.000 0.326 240 Y C -1.469 174.410 175.900 -0.035 0.000 1.083 240 Y CA -1.076 57.005 58.100 -0.032 0.000 1.073 240 Y CB 1.777 40.224 38.460 -0.022 0.000 1.211 240 Y HN -0.217 nan 8.280 nan 0.000 0.433 241 V N 4.551 124.126 119.914 -0.566 0.000 2.686 241 V HA 0.843 4.963 4.120 -0.000 0.000 0.306 241 V C -0.815 174.960 176.094 -0.531 0.000 1.065 241 V CA -0.219 61.820 62.300 -0.434 0.000 0.894 241 V CB 1.615 33.291 31.823 -0.244 0.000 1.004 241 V HN 0.816 nan 8.190 nan 0.000 0.424 242 E N 3.463 123.453 120.200 -0.349 0.000 2.248 242 E HA 0.791 5.141 4.350 -0.000 0.000 0.267 242 E C -1.674 174.924 176.600 -0.005 0.000 0.877 242 E CA -0.637 55.638 56.400 -0.209 0.000 0.759 242 E CB 2.372 31.950 29.700 -0.203 0.000 1.182 242 E HN 0.808 nan 8.360 nan 0.000 0.418 243 F N 1.470 121.334 119.950 -0.144 0.000 2.612 243 F HA 0.612 5.139 4.527 -0.000 0.000 0.332 243 F C 0.219 175.981 175.800 -0.062 0.000 1.167 243 F CA -0.709 57.235 58.000 -0.093 0.000 0.970 243 F CB 1.091 40.036 39.000 -0.091 0.000 1.234 243 F HN 0.676 nan 8.300 nan 0.000 0.453 244 K N 3.024 123.087 120.400 -0.561 0.000 2.401 244 K HA 0.547 4.867 4.320 -0.000 0.000 0.278 244 K C 0.353 176.467 176.600 -0.810 0.000 1.018 244 K CA 0.190 56.176 56.287 -0.502 0.000 0.981 244 K CB -0.542 31.767 32.500 -0.320 0.000 0.933 244 K HN 1.120 nan 8.250 nan 0.000 0.477 245 E N 0.591 120.540 120.200 -0.418 0.000 2.608 245 E HA 0.421 4.771 4.350 -0.000 0.000 0.259 245 E C 0.404 176.844 176.600 -0.267 0.000 0.951 245 E CA 0.566 56.805 56.400 -0.268 0.000 0.945 245 E CB -0.650 28.996 29.700 -0.091 0.000 0.916 245 E HN 1.385 nan 8.360 nan 0.000 0.477 246 E N 0.416 120.545 120.200 -0.117 0.000 2.408 246 E HA 0.692 5.042 4.350 -0.000 0.000 0.275 246 E C 0.356 177.008 176.600 0.087 0.000 0.935 246 E CA -0.493 55.894 56.400 -0.021 0.000 0.775 246 E CB 1.342 31.046 29.700 0.006 0.000 1.277 246 E HN 1.346 nan 8.360 nan 0.000 0.455 247 G N 0.021 108.858 108.800 0.061 0.000 2.398 247 G HA2 0.485 4.445 3.960 -0.000 0.000 0.246 247 G HA3 0.485 4.445 3.960 -0.000 0.000 0.246 247 G C 0.072 175.023 174.900 0.084 0.000 1.289 247 G CA 0.372 45.509 45.100 0.062 0.000 0.869 247 G HN 0.732 nan 8.290 nan 0.000 0.543 248 V N 0.000 119.956 119.914 0.070 0.000 2.409 248 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 248 V CA 0.000 62.339 62.300 0.066 0.000 1.235 248 V CB 0.000 31.864 31.823 0.068 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556