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 3m6y_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXTNIQKRFY KGRVALNVLA NNIENAKDIF EAAEGYVVVG VLSKDYPTVE DATA SEQUENCE EAVTAXKAYG KEIDDAVSIG LGAGDNRQAA VVAEIAKHYP GSHINQVFPS DATA SEQUENCE VGATRANLGE KDSWINSLVS PTGKVGYVNI STGPISAAGE EKAIVPIKTA DATA SEQUENCE IALVRDXGGN SLKYFPXKGL AHEEEYRAVA KACAEEGFAL EPTGGIDKEN DATA SEQUENCE FETIVRIALE ANVEQVIPHV YSSIIDKETG NTKVEAVREL LAVVKKLVDQ DATA SEQUENCE YA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.606 177.584 0.037 0.000 1.274 0 A CA 0.000 52.055 52.037 0.029 0.000 0.836 0 A CB 0.000 19.016 19.000 0.027 0.000 0.831 3 N N 0.505 119.247 118.700 0.069 0.000 2.069 3 N HA -0.029 4.710 4.740 -0.002 0.000 0.191 3 N C 1.755 177.297 175.510 0.053 0.000 1.031 3 N CA 1.644 54.726 53.050 0.053 0.000 0.852 3 N CB -0.422 38.083 38.487 0.030 0.000 1.018 3 N HN 0.691 nan 8.380 nan 0.000 0.423 4 I N 0.855 121.459 120.570 0.057 0.000 2.493 4 I HA -0.274 3.895 4.170 -0.002 0.000 0.254 4 I C 2.185 178.351 176.117 0.083 0.000 1.160 4 I CA 0.963 62.252 61.300 -0.017 0.000 1.445 4 I CB 0.067 38.008 38.000 -0.098 0.000 1.086 4 I HN 0.082 nan 8.210 nan 0.000 0.433 5 Q N 1.421 121.335 119.800 0.190 0.000 2.170 5 Q HA -0.234 4.105 4.340 -0.002 0.000 0.203 5 Q C 1.886 178.032 176.000 0.244 0.000 0.976 5 Q CA 1.707 57.677 55.803 0.278 0.000 0.858 5 Q CB -0.124 28.719 28.738 0.175 0.000 0.907 5 Q HN 0.391 nan 8.270 nan 0.000 0.433 6 K N -0.531 119.957 120.400 0.146 0.000 2.360 6 K HA -0.044 4.275 4.320 -0.002 0.000 0.201 6 K C 1.493 178.164 176.600 0.118 0.000 1.046 6 K CA 0.717 57.077 56.287 0.121 0.000 0.945 6 K CB 0.159 32.703 32.500 0.073 0.000 0.750 6 K HN 0.108 nan 8.250 nan 0.000 0.464 7 R N -0.056 120.482 120.500 0.064 0.000 2.300 7 R HA 0.117 4.456 4.340 -0.002 0.000 0.199 7 R C -0.032 176.282 176.300 0.024 0.000 0.920 7 R CA 0.243 56.327 56.100 -0.028 0.000 1.046 7 R CB 0.094 30.265 30.300 -0.214 0.000 0.984 7 R HN 0.050 nan 8.270 nan 0.000 0.493 8 F N 0.832 120.877 119.950 0.158 0.000 2.411 8 F HA 0.143 4.669 4.527 -0.001 0.000 0.355 8 F C 0.553 176.392 175.800 0.066 0.000 1.117 8 F CA -1.363 56.693 58.000 0.093 0.000 1.139 8 F CB 0.388 39.383 39.000 -0.008 0.000 1.120 8 F HN -0.075 nan 8.300 nan 0.000 0.493 9 Y N 5.199 125.423 120.300 -0.127 0.000 2.605 9 Y HA 0.069 4.618 4.550 -0.002 0.000 0.336 9 Y C 0.905 176.680 175.900 -0.209 0.000 1.111 9 Y CA -0.695 57.028 58.100 -0.628 0.000 1.422 9 Y CB 0.095 38.144 38.460 -0.686 0.000 1.193 9 Y HN 0.706 nan 8.280 nan 0.000 0.526 10 K N 4.454 124.376 120.400 -0.798 0.000 2.975 10 K HA -0.277 4.042 4.320 -0.002 0.000 0.257 10 K C 0.983 177.467 176.600 -0.195 0.000 1.005 10 K CA 0.809 56.801 56.287 -0.492 0.000 0.738 10 K CB -1.803 30.332 32.500 -0.608 0.000 1.236 10 K HN 1.272 nan 8.250 nan 0.000 0.483 11 G N -0.469 108.289 108.800 -0.070 0.000 2.184 11 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.264 11 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.264 11 G C 0.845 175.666 174.900 -0.133 0.000 0.975 11 G CA 0.659 45.723 45.100 -0.060 0.000 0.642 11 G HN 0.293 nan 8.290 nan 0.000 0.536 12 R N -0.946 119.558 120.500 0.008 0.000 2.164 12 R HA 0.426 4.765 4.340 -0.002 0.000 0.198 12 R C 0.586 177.021 176.300 0.226 0.000 1.028 12 R CA 1.055 57.168 56.100 0.022 0.000 1.083 12 R CB 0.216 30.531 30.300 0.026 0.000 1.026 12 R HN 0.522 nan 8.270 nan 0.000 0.514 13 V N 1.066 121.194 119.914 0.357 0.000 2.623 13 V HA 0.670 4.789 4.120 -0.002 0.000 0.304 13 V C -0.977 175.239 176.094 0.204 0.000 1.054 13 V CA -1.229 61.256 62.300 0.308 0.000 0.882 13 V CB 1.806 33.736 31.823 0.179 0.000 1.002 13 V HN 0.257 nan 8.190 nan 0.000 0.424 14 A N 5.426 128.221 122.820 -0.043 0.000 2.343 14 A HA 0.882 5.201 4.320 -0.002 0.000 0.316 14 A C -0.705 176.784 177.584 -0.158 0.000 1.104 14 A CA -0.572 51.292 52.037 -0.289 0.000 0.768 14 A CB 0.934 19.378 19.000 -0.927 0.000 1.213 14 A HN 0.813 nan 8.150 nan 0.000 0.456 15 L N 1.986 123.161 121.223 -0.081 0.000 2.436 15 L HA 0.305 4.644 4.340 -0.002 0.000 0.265 15 L C 0.364 177.130 176.870 -0.174 0.000 1.168 15 L CA -0.499 54.308 54.840 -0.055 0.000 0.815 15 L CB 0.566 42.615 42.059 -0.016 0.000 1.109 15 L HN 0.744 nan 8.230 nan 0.000 0.462 16 N N 1.825 120.406 118.700 -0.198 0.000 2.461 16 N HA 0.494 5.233 4.740 -0.002 0.000 0.284 16 N C -1.358 174.104 175.510 -0.080 0.000 1.049 16 N CA -0.308 52.557 53.050 -0.308 0.000 0.889 16 N CB 1.840 39.847 38.487 -0.801 0.000 1.365 16 N HN 0.398 nan 8.380 nan 0.000 0.499 17 V N 1.167 121.085 119.914 0.006 0.000 3.040 17 V HA 0.665 4.784 4.120 -0.002 0.000 0.312 17 V C -0.212 175.918 176.094 0.059 0.000 1.115 17 V CA -0.956 61.414 62.300 0.118 0.000 0.998 17 V CB 1.733 33.592 31.823 0.060 0.000 1.042 17 V HN 0.365 nan 8.190 nan 0.000 0.433 18 L N 2.243 123.485 121.223 0.032 0.000 2.439 18 L HA 0.884 5.223 4.340 -0.002 0.000 0.259 18 L C 0.510 177.370 176.870 -0.017 0.000 1.129 18 L CA -0.168 54.624 54.840 -0.080 0.000 0.803 18 L CB 1.330 43.279 42.059 -0.184 0.000 1.161 18 L HN 1.032 nan 8.230 nan 0.000 0.462 19 A N 0.474 123.285 122.820 -0.015 0.000 2.401 19 A HA 0.391 4.710 4.320 -0.002 0.000 0.310 19 A C 0.074 177.701 177.584 0.072 0.000 1.075 19 A CA -0.581 51.491 52.037 0.059 0.000 0.746 19 A CB 1.436 20.523 19.000 0.146 0.000 1.277 19 A HN 0.701 nan 8.150 nan 0.000 0.425 20 N N 0.526 119.272 118.700 0.076 0.000 2.333 20 N HA -0.004 4.735 4.740 -0.002 0.000 0.178 20 N C 0.080 175.654 175.510 0.106 0.000 1.018 20 N CA 1.605 54.693 53.050 0.063 0.000 0.882 20 N CB -0.148 38.360 38.487 0.034 0.000 0.984 20 N HN 0.886 nan 8.380 nan 0.000 0.434 21 N N -2.451 116.330 118.700 0.136 0.000 3.179 21 N HA 0.194 4.933 4.740 -0.002 0.000 0.250 21 N C 0.165 175.661 175.510 -0.024 0.000 1.507 21 N CA -0.631 52.467 53.050 0.079 0.000 0.883 21 N CB 0.387 38.875 38.487 0.002 0.000 1.435 21 N HN -0.185 nan 8.380 nan 0.000 0.532 22 I N -0.758 119.614 120.570 -0.330 0.000 2.226 22 I HA -0.181 3.988 4.170 -0.002 0.000 0.245 22 I C 2.146 178.169 176.117 -0.157 0.000 1.100 22 I CA 1.553 62.580 61.300 -0.456 0.000 1.374 22 I CB -0.212 37.451 38.000 -0.561 0.000 1.057 22 I HN 0.717 nan 8.210 nan 0.000 0.413 23 E N 1.449 121.587 120.200 -0.104 0.000 2.077 23 E HA -0.269 4.080 4.350 -0.002 0.000 0.193 23 E C 1.830 178.426 176.600 -0.006 0.000 0.989 23 E CA 1.622 57.993 56.400 -0.048 0.000 0.800 23 E CB -0.236 29.441 29.700 -0.039 0.000 0.746 23 E HN 0.315 nan 8.360 nan 0.000 0.452 24 N N -0.088 118.619 118.700 0.011 0.000 2.084 24 N HA -0.143 4.596 4.740 -0.002 0.000 0.190 24 N C 1.573 177.123 175.510 0.067 0.000 1.030 24 N CA 1.885 54.958 53.050 0.039 0.000 0.849 24 N CB -0.554 37.961 38.487 0.047 0.000 1.012 24 N HN 0.240 nan 8.380 nan 0.000 0.423 25 A N 0.633 123.514 122.820 0.101 0.000 1.883 25 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 25 A C 2.142 179.790 177.584 0.107 0.000 1.186 25 A CA 1.782 53.901 52.037 0.138 0.000 0.624 25 A CB -0.598 18.557 19.000 0.259 0.000 0.822 25 A HN 0.416 nan 8.150 nan 0.000 0.444 26 K N -0.531 119.903 120.400 0.057 0.000 2.063 26 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 26 K C 1.631 178.294 176.600 0.105 0.000 1.048 26 K CA 1.532 57.861 56.287 0.069 0.000 0.928 26 K CB -0.265 32.244 32.500 0.016 0.000 0.713 26 K HN 0.418 nan 8.250 nan 0.000 0.442 27 D N 0.860 121.299 120.400 0.065 0.000 2.117 27 D HA -0.127 4.512 4.640 -0.002 0.000 0.197 27 D C 1.891 178.225 176.300 0.057 0.000 0.987 27 D CA 1.022 55.052 54.000 0.050 0.000 0.829 27 D CB -0.179 40.638 40.800 0.028 0.000 0.961 27 D HN 0.169 nan 8.370 nan 0.000 0.460 28 I N 0.059 120.673 120.570 0.074 0.000 2.179 28 I HA -0.265 3.904 4.170 -0.002 0.000 0.242 28 I C 2.231 178.403 176.117 0.092 0.000 1.088 28 I CA 0.769 62.110 61.300 0.068 0.000 1.357 28 I CB -0.206 37.842 38.000 0.079 0.000 1.051 28 I HN -0.096 nan 8.210 nan 0.000 0.409 29 F N 1.572 121.510 119.950 -0.021 0.000 2.171 29 F HA -0.240 4.287 4.527 -0.002 0.000 0.300 29 F C 2.533 178.305 175.800 -0.047 0.000 1.090 29 F CA 1.992 59.969 58.000 -0.038 0.000 1.293 29 F CB -0.227 38.755 39.000 -0.030 0.000 1.013 29 F HN 0.077 nan 8.300 nan 0.000 0.486 30 E N 0.013 120.238 120.200 0.041 0.000 2.047 30 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 30 E C 2.275 178.824 176.600 -0.085 0.000 0.987 30 E CA 1.018 57.389 56.400 -0.048 0.000 0.799 30 E CB -0.326 29.385 29.700 0.019 0.000 0.752 30 E HN 0.399 nan 8.360 nan 0.000 0.449 31 A N 0.949 123.741 122.820 -0.047 0.000 1.972 31 A HA -0.038 4.281 4.320 -0.002 0.000 0.219 31 A C 2.223 179.764 177.584 -0.070 0.000 1.169 31 A CA 1.588 53.596 52.037 -0.048 0.000 0.635 31 A CB -0.495 18.486 19.000 -0.031 0.000 0.810 31 A HN 0.378 nan 8.150 nan 0.000 0.446 32 A N -1.073 121.687 122.820 -0.100 0.000 2.251 32 A HA 0.313 4.632 4.320 -0.002 0.000 0.209 32 A C 0.614 178.117 177.584 -0.136 0.000 1.187 32 A CA 0.683 52.662 52.037 -0.096 0.000 0.823 32 A CB -0.531 18.415 19.000 -0.091 0.000 0.846 32 A HN 0.570 nan 8.150 nan 0.000 0.486 33 E N -2.264 117.801 120.200 -0.224 0.000 2.539 33 E HA -0.279 4.070 4.350 -0.002 0.000 0.253 33 E C 0.916 177.077 176.600 -0.731 0.000 1.145 33 E CA 0.453 56.663 56.400 -0.316 0.000 0.738 33 E CB -2.081 27.585 29.700 -0.057 0.000 1.308 33 E HN 1.495 nan 8.360 nan 0.000 0.409 34 G N -0.679 107.537 108.800 -0.974 0.000 2.184 34 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.264 34 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.264 34 G C 0.013 174.469 174.900 -0.741 0.000 0.975 34 G CA 0.546 44.826 45.100 -1.366 0.000 0.642 34 G HN 0.357 nan 8.290 nan 0.000 0.536 35 Y N -0.166 119.982 120.300 -0.253 0.000 2.903 35 Y HA 0.608 5.158 4.550 -0.002 0.000 0.387 35 Y C 0.733 176.545 175.900 -0.147 0.000 1.189 35 Y CA -0.171 57.849 58.100 -0.132 0.000 1.856 35 Y CB 0.319 38.764 38.460 -0.025 0.000 1.917 35 Y HN 0.305 nan 8.280 nan 0.000 0.448 36 V N 0.729 120.611 119.914 -0.054 0.000 3.098 36 V HA 0.670 4.789 4.120 -0.002 0.000 0.294 36 V C -1.385 174.690 176.094 -0.031 0.000 1.351 36 V CA -1.020 61.248 62.300 -0.054 0.000 0.999 36 V CB 2.299 34.117 31.823 -0.008 0.000 1.104 36 V HN 0.025 nan 8.190 nan 0.000 0.438 37 V N 3.836 123.669 119.914 -0.136 0.000 2.628 37 V HA 0.879 4.998 4.120 -0.002 0.000 0.306 37 V C -0.640 175.392 176.094 -0.103 0.000 1.045 37 V CA -0.656 61.569 62.300 -0.126 0.000 0.905 37 V CB 1.629 33.296 31.823 -0.259 0.000 0.997 37 V HN 0.683 nan 8.190 nan 0.000 0.436 38 V N 3.653 123.537 119.914 -0.050 0.000 2.370 38 V HA 0.681 4.800 4.120 -0.002 0.000 0.283 38 V C 1.076 177.116 176.094 -0.089 0.000 1.023 38 V CA 0.147 62.422 62.300 -0.043 0.000 0.857 38 V CB 1.296 33.125 31.823 0.011 0.000 0.985 38 V HN 1.231 nan 8.190 nan 0.000 0.443 39 G N 3.862 112.604 108.800 -0.097 0.000 2.378 39 G HA2 0.477 4.436 3.960 -0.002 0.000 0.255 39 G HA3 0.477 4.436 3.960 -0.002 0.000 0.255 39 G C -0.662 174.125 174.900 -0.189 0.000 1.270 39 G CA -0.094 44.936 45.100 -0.116 0.000 0.876 39 G HN 0.581 nan 8.290 nan 0.000 0.521 40 V N 3.987 123.791 119.914 -0.183 0.000 2.483 40 V HA 0.342 4.461 4.120 -0.002 0.000 0.297 40 V C 0.052 176.115 176.094 -0.052 0.000 1.027 40 V CA -0.650 61.520 62.300 -0.216 0.000 0.855 40 V CB 1.584 33.165 31.823 -0.403 0.000 0.995 40 V HN 0.621 nan 8.190 nan 0.000 0.424 41 L N 3.781 125.001 121.223 -0.004 0.000 2.276 41 L HA 0.330 4.669 4.340 -0.002 0.000 0.286 41 L C 1.703 178.652 176.870 0.132 0.000 1.061 41 L CA -0.174 54.679 54.840 0.021 0.000 0.807 41 L CB 1.878 43.912 42.059 -0.042 0.000 1.177 41 L HN 0.871 nan 8.230 nan 0.000 0.429 42 S N 1.687 117.459 115.700 0.119 0.000 2.400 42 S HA -0.226 4.243 4.470 -0.002 0.000 0.232 42 S C 1.692 176.385 174.600 0.154 0.000 1.025 42 S CA 1.064 59.367 58.200 0.172 0.000 0.993 42 S CB -0.197 63.065 63.200 0.103 0.000 0.808 42 S HN 0.715 nan 8.310 nan 0.000 0.478 43 K N 1.039 121.475 120.400 0.060 0.000 2.362 43 K HA -0.081 4.238 4.320 -0.002 0.000 0.200 43 K C 0.599 177.167 176.600 -0.052 0.000 1.046 43 K CA 1.250 57.545 56.287 0.013 0.000 0.952 43 K CB -0.199 32.298 32.500 -0.006 0.000 0.753 43 K HN 0.294 nan 8.250 nan 0.000 0.466 44 D N -0.327 119.993 120.400 -0.133 0.000 2.363 44 D HA -0.049 4.590 4.640 -0.002 0.000 0.226 44 D C -0.593 175.282 176.300 -0.709 0.000 1.020 44 D CA 0.769 54.522 54.000 -0.412 0.000 0.892 44 D CB 0.093 40.593 40.800 -0.500 0.000 0.900 44 D HN 0.161 nan 8.370 nan 0.000 0.531 45 Y N -0.599 119.697 120.300 -0.005 0.000 2.425 45 Y HA 0.285 4.834 4.550 -0.002 0.000 0.344 45 Y C -1.569 174.330 175.900 -0.002 0.000 0.969 45 Y CA -2.026 56.072 58.100 -0.003 0.000 1.052 45 Y CB 1.947 40.404 38.460 -0.004 0.000 1.215 45 Y HN -0.246 nan 8.280 nan 0.000 0.451 46 P HA 0.035 nan 4.420 nan 0.000 0.240 46 P C -0.042 177.299 177.300 0.068 0.000 1.190 46 P CA 0.588 63.728 63.100 0.066 0.000 0.781 46 P CB 0.603 32.327 31.700 0.040 0.000 0.931 47 T N -4.723 109.881 114.554 0.084 0.000 2.896 47 T HA 0.358 4.707 4.350 -0.002 0.000 0.297 47 T C 0.970 175.699 174.700 0.048 0.000 1.108 47 T CA -0.657 61.474 62.100 0.051 0.000 1.004 47 T CB 1.699 70.583 68.868 0.025 0.000 1.159 47 T HN -0.307 nan 8.240 nan 0.000 0.499 48 V N 1.357 121.289 119.914 0.030 0.000 2.332 48 V HA -0.127 3.992 4.120 -0.002 0.000 0.248 48 V C 2.600 178.670 176.094 -0.040 0.000 1.055 48 V CA 2.194 64.507 62.300 0.022 0.000 1.038 48 V CB -0.967 30.890 31.823 0.055 0.000 0.651 48 V HN 0.930 nan 8.190 nan 0.000 0.450 49 E N -0.018 120.142 120.200 -0.068 0.000 2.077 49 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 49 E C 2.223 178.760 176.600 -0.106 0.000 0.989 49 E CA 1.283 57.614 56.400 -0.115 0.000 0.800 49 E CB -0.230 29.409 29.700 -0.102 0.000 0.746 49 E HN 0.651 nan 8.360 nan 0.000 0.452 50 E N 0.121 120.283 120.200 -0.062 0.000 2.072 50 E HA -0.131 4.218 4.350 -0.002 0.000 0.191 50 E C 2.063 178.507 176.600 -0.260 0.000 0.985 50 E CA 0.850 57.214 56.400 -0.060 0.000 0.801 50 E CB -0.136 29.611 29.700 0.079 0.000 0.750 50 E HN 0.269 nan 8.360 nan 0.000 0.452 51 A N 0.985 123.630 122.820 -0.291 0.000 1.902 51 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 51 A C 2.497 179.813 177.584 -0.448 0.000 1.181 51 A CA 1.178 52.847 52.037 -0.613 0.000 0.623 51 A CB -0.684 18.188 19.000 -0.213 0.000 0.818 51 A HN 0.110 nan 8.150 nan 0.000 0.443 52 V N -0.269 119.501 119.914 -0.240 0.000 2.295 52 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 52 V C 2.760 178.684 176.094 -0.284 0.000 1.049 52 V CA 2.516 64.697 62.300 -0.198 0.000 1.024 52 V CB -1.289 30.483 31.823 -0.085 0.000 0.648 52 V HN 0.614 nan 8.190 nan 0.000 0.447 53 T N 0.164 114.577 114.554 -0.235 0.000 2.684 53 T HA -0.047 4.302 4.350 -0.002 0.000 0.267 53 T C 1.122 175.687 174.700 -0.225 0.000 1.036 53 T CA 1.175 63.156 62.100 -0.199 0.000 1.148 53 T CB -0.330 68.457 68.868 -0.135 0.000 0.863 53 T HN 0.619 nan 8.240 nan 0.000 0.436 57 A N 0.766 123.492 122.820 -0.157 0.000 1.930 57 A HA -0.103 4.215 4.320 -0.002 0.000 0.217 57 A C 1.714 179.241 177.584 -0.095 0.000 1.175 57 A CA 1.360 53.329 52.037 -0.113 0.000 0.627 57 A CB -0.615 18.312 19.000 -0.121 0.000 0.815 57 A HN 0.302 nan 8.150 nan 0.000 0.443 58 Y N 0.110 120.327 120.300 -0.139 0.000 2.145 58 Y HA -0.095 4.454 4.550 -0.002 0.000 0.286 58 Y C 2.817 178.651 175.900 -0.111 0.000 1.145 58 Y CA 1.298 59.334 58.100 -0.106 0.000 1.148 58 Y CB -0.870 37.540 38.460 -0.083 0.000 0.981 58 Y HN 0.332 nan 8.280 nan 0.000 0.507 59 G N -0.373 108.472 108.800 0.074 0.000 2.450 59 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.220 59 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.220 59 G C 1.667 176.559 174.900 -0.013 0.000 1.130 59 G CA 1.109 46.243 45.100 0.057 0.000 0.760 59 G HN 0.341 nan 8.290 nan 0.000 0.557 60 K N 0.184 120.565 120.400 -0.033 0.000 2.209 60 K HA -0.090 4.229 4.320 -0.002 0.000 0.204 60 K C 1.993 178.549 176.600 -0.072 0.000 1.048 60 K CA 1.276 57.535 56.287 -0.046 0.000 0.940 60 K CB 0.057 32.525 32.500 -0.053 0.000 0.729 60 K HN 0.195 nan 8.250 nan 0.000 0.451 61 E N 0.139 120.280 120.200 -0.098 0.000 2.340 61 E HA -0.005 4.344 4.350 -0.002 0.000 0.194 61 E C 1.206 177.688 176.600 -0.197 0.000 0.996 61 E CA 0.581 56.911 56.400 -0.116 0.000 0.869 61 E CB 0.479 30.111 29.700 -0.114 0.000 0.835 61 E HN 0.568 nan 8.360 nan 0.000 0.493 62 I N -1.893 118.489 120.570 -0.313 0.000 3.241 62 I HA 0.343 4.512 4.170 -0.002 0.000 0.333 62 I C -0.528 175.124 176.117 -0.775 0.000 1.534 62 I CA -0.393 60.438 61.300 -0.781 0.000 0.979 62 I CB 0.339 37.870 38.000 -0.782 0.000 1.497 62 I HN -0.274 nan 8.210 nan 0.000 0.530 63 D N 2.513 122.699 120.400 -0.356 0.000 2.708 63 D HA -0.273 4.366 4.640 -0.002 0.000 0.236 63 D C 0.345 176.579 176.300 -0.110 0.000 1.146 63 D CA 1.586 55.487 54.000 -0.165 0.000 0.662 63 D CB -0.852 39.914 40.800 -0.055 0.000 1.059 63 D HN 0.769 nan 8.370 nan 0.000 0.428 64 D N -2.448 117.905 120.400 -0.079 0.000 2.911 64 D HA -0.230 4.410 4.640 -0.002 0.000 0.227 64 D C 0.417 176.712 176.300 -0.007 0.000 1.164 64 D CA 1.221 55.232 54.000 0.019 0.000 0.782 64 D CB -1.396 39.435 40.800 0.051 0.000 1.094 64 D HN 0.637 nan 8.370 nan 0.000 0.425 65 A N 0.350 123.113 122.820 -0.095 0.000 3.033 65 A HA 0.370 4.689 4.320 -0.002 0.000 0.250 65 A C 0.623 178.192 177.584 -0.024 0.000 1.633 65 A CA -0.135 51.871 52.037 -0.051 0.000 1.290 65 A CB 0.198 19.185 19.000 -0.021 0.000 1.048 65 A HN 0.082 nan 8.150 nan 0.000 0.648 66 V N 0.494 120.424 119.914 0.026 0.000 2.481 66 V HA 0.394 4.513 4.120 -0.002 0.000 0.286 66 V C 0.637 176.766 176.094 0.059 0.000 1.042 66 V CA -0.308 62.019 62.300 0.046 0.000 0.928 66 V CB 1.731 33.652 31.823 0.163 0.000 0.986 66 V HN 0.487 nan 8.190 nan 0.000 0.462 67 S N 5.694 121.417 115.700 0.038 0.000 2.448 67 S HA 0.543 5.012 4.470 -0.002 0.000 0.320 67 S C -0.378 174.294 174.600 0.121 0.000 1.071 67 S CA -0.661 57.624 58.200 0.140 0.000 1.113 67 S CB 0.062 63.298 63.200 0.061 0.000 0.972 67 S HN 0.511 nan 8.310 nan 0.000 0.465 68 I N 4.965 125.621 120.570 0.142 0.000 2.452 68 I HA 0.307 4.476 4.170 -0.002 0.000 0.287 68 I C 1.188 177.366 176.117 0.101 0.000 1.079 68 I CA -0.144 61.218 61.300 0.103 0.000 1.387 68 I CB 0.487 38.547 38.000 0.101 0.000 1.404 68 I HN 0.664 nan 8.210 nan 0.000 0.522 69 G N 5.021 113.861 108.800 0.066 0.000 2.441 69 G HA2 0.520 4.479 3.960 -0.002 0.000 0.334 69 G HA3 0.520 4.479 3.960 -0.002 0.000 0.334 69 G C 0.299 175.223 174.900 0.041 0.000 1.161 69 G CA -0.569 44.564 45.100 0.055 0.000 0.935 69 G HN 0.448 nan 8.290 nan 0.000 0.488 70 L N 1.167 122.408 121.223 0.030 0.000 1.982 70 L HA 0.424 4.763 4.340 -0.002 0.000 0.206 70 L C 1.580 178.454 176.870 0.007 0.000 1.078 70 L CA 2.078 56.931 54.840 0.022 0.000 0.749 70 L CB -0.807 41.261 42.059 0.015 0.000 0.894 70 L HN 1.057 nan 8.230 nan 0.000 0.436 71 G N -2.776 106.014 108.800 -0.017 0.000 3.239 71 G HA2 0.473 4.432 3.960 -0.002 0.000 0.666 71 G HA3 0.473 4.432 3.960 -0.002 0.000 0.666 71 G C 0.250 175.138 174.900 -0.020 0.000 1.313 71 G CA -0.740 44.340 45.100 -0.033 0.000 1.001 71 G HN 1.049 nan 8.290 nan 0.000 0.573 72 A N 0.630 123.436 122.820 -0.023 0.000 2.899 72 A HA 0.349 4.668 4.320 -0.002 0.000 0.257 72 A C 2.677 180.282 177.584 0.035 0.000 1.335 72 A CA 1.847 53.891 52.037 0.011 0.000 0.924 72 A CB -1.465 17.541 19.000 0.009 0.000 1.105 72 A HN 3.182 nan 8.150 nan 0.000 0.765 73 G N -1.149 107.656 108.800 0.007 0.000 2.203 73 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.263 73 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.263 73 G C -0.090 174.836 174.900 0.042 0.000 1.012 73 G CA 1.128 46.242 45.100 0.022 0.000 0.749 73 G HN 1.656 nan 8.290 nan 0.000 0.512 74 D N 0.671 121.087 120.400 0.028 0.000 2.374 74 D HA 0.247 4.886 4.640 -0.002 0.000 0.240 74 D C 1.651 177.971 176.300 0.034 0.000 1.229 74 D CA -0.222 53.798 54.000 0.033 0.000 0.895 74 D CB -0.026 40.789 40.800 0.024 0.000 1.046 74 D HN 0.343 nan 8.370 nan 0.000 0.498 75 N N 3.385 122.110 118.700 0.042 0.000 2.573 75 N HA -0.138 4.601 4.740 -0.002 0.000 0.187 75 N C 1.098 176.632 175.510 0.040 0.000 1.107 75 N CA 0.550 53.627 53.050 0.045 0.000 0.918 75 N CB -0.178 38.342 38.487 0.056 0.000 0.966 75 N HN 0.306 nan 8.380 nan 0.000 0.448 76 R N -0.340 120.181 120.500 0.035 0.000 2.237 76 R HA 0.071 4.410 4.340 -0.002 0.000 0.219 76 R C 1.110 177.429 176.300 0.032 0.000 1.080 76 R CA 0.709 56.828 56.100 0.032 0.000 0.995 76 R CB -0.045 30.272 30.300 0.028 0.000 0.875 76 R HN 0.329 nan 8.270 nan 0.000 0.462 77 Q N -0.190 119.630 119.800 0.033 0.000 2.451 77 Q HA 0.110 4.449 4.340 -0.002 0.000 0.206 77 Q C 1.852 177.874 176.000 0.037 0.000 0.947 77 Q CA 0.719 56.543 55.803 0.035 0.000 0.937 77 Q CB 0.334 29.092 28.738 0.033 0.000 1.025 77 Q HN 0.314 nan 8.270 nan 0.000 0.511 78 A N 1.175 124.016 122.820 0.036 0.000 1.908 78 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 78 A C 2.280 179.882 177.584 0.030 0.000 1.181 78 A CA 1.838 53.896 52.037 0.034 0.000 0.627 78 A CB -0.514 18.509 19.000 0.038 0.000 0.818 78 A HN 0.353 nan 8.150 nan 0.000 0.445 79 A N -0.724 122.115 122.820 0.030 0.000 1.969 79 A HA 0.081 4.400 4.320 -0.002 0.000 0.218 79 A C 2.194 179.799 177.584 0.034 0.000 1.169 79 A CA 1.601 53.655 52.037 0.028 0.000 0.635 79 A CB -0.737 18.279 19.000 0.027 0.000 0.810 79 A HN 0.367 nan 8.150 nan 0.000 0.445 80 V N -0.455 119.484 119.914 0.040 0.000 2.307 80 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 80 V C 2.553 178.680 176.094 0.054 0.000 1.045 80 V CA 1.927 64.257 62.300 0.050 0.000 1.024 80 V CB -0.797 31.058 31.823 0.054 0.000 0.651 80 V HN 0.359 nan 8.190 nan 0.000 0.449 81 V N 0.467 120.410 119.914 0.048 0.000 2.343 81 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 81 V C 2.739 178.853 176.094 0.033 0.000 1.051 81 V CA 2.034 64.362 62.300 0.046 0.000 1.036 81 V CB -1.171 30.677 31.823 0.041 0.000 0.654 81 V HN 0.561 nan 8.190 nan 0.000 0.451 82 A N -0.168 122.665 122.820 0.021 0.000 1.940 82 A HA -0.286 4.033 4.320 -0.002 0.000 0.219 82 A C 2.204 179.788 177.584 0.001 0.000 1.176 82 A CA 2.209 54.249 52.037 0.004 0.000 0.631 82 A CB -0.473 18.527 19.000 -0.001 0.000 0.814 82 A HN 0.591 nan 8.150 nan 0.000 0.446 83 E N 0.045 120.260 120.200 0.025 0.000 2.072 83 E HA -0.088 4.261 4.350 -0.002 0.000 0.190 83 E C 1.715 178.359 176.600 0.073 0.000 0.982 83 E CA 1.114 57.538 56.400 0.039 0.000 0.803 83 E CB -0.353 29.392 29.700 0.076 0.000 0.755 83 E HN 0.620 nan 8.360 nan 0.000 0.453 84 I N 0.667 121.301 120.570 0.107 0.000 2.248 84 I HA -0.321 3.848 4.170 -0.002 0.000 0.248 84 I C 2.274 178.450 176.117 0.099 0.000 1.107 84 I CA 1.163 62.558 61.300 0.158 0.000 1.373 84 I CB -0.374 37.699 38.000 0.121 0.000 1.055 84 I HN 0.205 nan 8.210 nan 0.000 0.418 85 A N 0.474 123.305 122.820 0.019 0.000 2.125 85 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 85 A C 2.211 179.733 177.584 -0.104 0.000 1.156 85 A CA 1.374 53.393 52.037 -0.031 0.000 0.671 85 A CB -0.457 18.519 19.000 -0.039 0.000 0.794 85 A HN 0.380 nan 8.150 nan 0.000 0.459 86 K N -1.121 119.144 120.400 -0.225 0.000 2.209 86 K HA -0.128 4.191 4.320 -0.002 0.000 0.204 86 K C 1.297 177.614 176.600 -0.471 0.000 1.048 86 K CA 1.430 57.462 56.287 -0.426 0.000 0.940 86 K CB -0.153 31.929 32.500 -0.697 0.000 0.729 86 K HN 0.684 nan 8.250 nan 0.000 0.451 87 H N -2.853 116.245 119.070 0.046 0.000 2.855 87 H HA 0.109 4.664 4.556 -0.001 0.000 0.259 87 H C -0.479 174.935 175.328 0.143 0.000 0.972 87 H CA 0.194 56.284 56.048 0.071 0.000 1.213 87 H CB 0.624 30.422 29.762 0.060 0.000 1.451 87 H HN 0.021 nan 8.280 nan 0.000 0.484 88 Y N 2.221 122.564 120.300 0.072 0.000 2.399 88 Y HA 0.291 4.841 4.550 -0.001 0.000 0.327 88 Y C -2.489 173.422 175.900 0.018 0.000 1.111 88 Y CA -2.230 55.893 58.100 0.039 0.000 1.047 88 Y CB 2.290 40.767 38.460 0.029 0.000 1.259 88 Y HN -0.189 nan 8.280 nan 0.000 0.434 89 P HA 0.219 nan 4.420 nan 0.000 0.245 89 P C 0.782 177.749 177.300 -0.555 0.000 1.199 89 P CA 1.264 64.104 63.100 -0.433 0.000 0.807 89 P CB 0.880 32.417 31.700 -0.271 0.000 1.002 90 G N 0.885 108.970 108.800 -1.191 0.000 2.578 90 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.284 90 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.284 90 G C 0.895 175.659 174.900 -0.226 0.000 1.283 90 G CA 0.490 45.254 45.100 -0.559 0.000 0.944 90 G HN 0.224 nan 8.290 nan 0.000 0.558 91 S N -0.558 115.111 115.700 -0.052 0.000 2.506 91 S HA 0.230 4.699 4.470 -0.002 0.000 0.219 91 S C 0.446 175.111 174.600 0.108 0.000 1.031 91 S CA 0.960 59.167 58.200 0.012 0.000 0.911 91 S CB 0.150 63.353 63.200 0.004 0.000 0.812 91 S HN 0.903 nan 8.310 nan 0.000 0.497 92 H N -0.126 118.942 119.070 -0.002 0.000 3.038 92 H HA 0.517 5.072 4.556 -0.002 0.000 0.362 92 H C -2.043 173.340 175.328 0.092 0.000 1.167 92 H CA -0.559 55.530 56.048 0.070 0.000 1.197 92 H CB 1.008 30.747 29.762 -0.037 0.000 1.840 92 H HN 0.071 nan 8.280 nan 0.000 0.540 93 I N 4.043 124.475 120.570 -0.231 0.000 2.499 93 I HA 0.176 4.345 4.170 -0.002 0.000 0.288 93 I C -0.319 175.720 176.117 -0.130 0.000 1.048 93 I CA -0.839 60.411 61.300 -0.083 0.000 1.062 93 I CB 1.925 39.902 38.000 -0.039 0.000 1.238 93 I HN 0.412 nan 8.210 nan 0.000 0.426 94 N N 5.519 124.242 118.700 0.039 0.000 2.472 94 N HA 0.346 5.085 4.740 -0.002 0.000 0.277 94 N C -0.677 174.862 175.510 0.049 0.000 1.081 94 N CA -0.282 52.823 53.050 0.092 0.000 0.973 94 N CB 1.855 40.446 38.487 0.173 0.000 1.105 94 N HN 0.467 nan 8.380 nan 0.000 0.470 95 Q N 0.839 120.665 119.800 0.043 0.000 2.462 95 Q HA 0.345 4.684 4.340 -0.002 0.000 0.285 95 Q C -1.126 174.908 176.000 0.057 0.000 1.035 95 Q CA -0.857 54.966 55.803 0.034 0.000 0.799 95 Q CB 1.808 30.549 28.738 0.005 0.000 1.452 95 Q HN 0.392 nan 8.270 nan 0.000 0.404 96 V N 1.177 121.130 119.914 0.064 0.000 2.881 96 V HA 0.350 4.469 4.120 -0.002 0.000 0.303 96 V C 1.138 177.313 176.094 0.136 0.000 1.070 96 V CA -0.162 62.204 62.300 0.110 0.000 1.074 96 V CB 0.599 32.485 31.823 0.104 0.000 1.012 96 V HN 0.921 nan 8.190 nan 0.000 0.482 97 F N 4.328 124.304 119.950 0.044 0.000 2.063 97 F HA -0.039 4.487 4.527 -0.002 0.000 0.298 97 F C -0.369 175.447 175.800 0.027 0.000 1.109 97 F CA 2.671 60.696 58.000 0.041 0.000 1.212 97 F CB -0.957 38.071 39.000 0.048 0.000 0.973 97 F HN 0.547 nan 8.300 nan 0.000 0.480 98 P HA 0.007 nan 4.420 nan 0.000 0.241 98 P C 0.879 178.161 177.300 -0.030 0.000 1.191 98 P CA 1.071 64.202 63.100 0.053 0.000 0.771 98 P CB 0.197 31.989 31.700 0.153 0.000 0.929 99 S N -0.981 114.705 115.700 -0.023 0.000 2.540 99 S HA 0.066 4.535 4.470 -0.002 0.000 0.218 99 S C 1.753 176.318 174.600 -0.059 0.000 0.977 99 S CA -0.145 58.039 58.200 -0.026 0.000 0.918 99 S CB -0.403 62.800 63.200 0.005 0.000 0.806 99 S HN -0.065 nan 8.310 nan 0.000 0.496 100 V N 1.834 121.681 119.914 -0.110 0.000 2.295 100 V HA -0.157 3.962 4.120 -0.002 0.000 0.246 100 V C 2.629 178.659 176.094 -0.108 0.000 1.049 100 V CA 2.228 64.457 62.300 -0.119 0.000 1.024 100 V CB -1.292 30.423 31.823 -0.179 0.000 0.648 100 V HN 0.573 nan 8.190 nan 0.000 0.447 101 G N -0.519 108.208 108.800 -0.121 0.000 2.418 101 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.217 101 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.217 101 G C 1.770 176.630 174.900 -0.066 0.000 1.158 101 G CA 1.012 46.055 45.100 -0.094 0.000 0.771 101 G HN 0.610 nan 8.290 nan 0.000 0.545 102 A N 0.291 123.078 122.820 -0.055 0.000 1.933 102 A HA -0.007 4.312 4.320 -0.002 0.000 0.218 102 A C 2.532 180.090 177.584 -0.042 0.000 1.175 102 A CA 2.437 54.450 52.037 -0.041 0.000 0.628 102 A CB -0.875 18.108 19.000 -0.028 0.000 0.814 102 A HN 0.304 nan 8.150 nan 0.000 0.444 103 T N -0.583 113.944 114.554 -0.045 0.000 2.737 103 T HA -0.134 4.215 4.350 -0.002 0.000 0.265 103 T C 2.117 176.786 174.700 -0.051 0.000 1.038 103 T CA 1.673 63.747 62.100 -0.043 0.000 1.144 103 T CB -0.221 68.623 68.868 -0.039 0.000 0.866 103 T HN 0.506 nan 8.240 nan 0.000 0.434 104 R N 1.941 122.407 120.500 -0.057 0.000 2.081 104 R HA 0.090 4.429 4.340 -0.002 0.000 0.235 104 R C 2.389 178.659 176.300 -0.050 0.000 1.131 104 R CA 1.787 57.854 56.100 -0.056 0.000 0.960 104 R CB -1.084 29.179 30.300 -0.062 0.000 0.856 104 R HN 0.333 nan 8.270 nan 0.000 0.436 105 A N 0.675 123.466 122.820 -0.049 0.000 1.908 105 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 105 A C 1.849 179.405 177.584 -0.047 0.000 1.181 105 A CA 1.895 53.906 52.037 -0.044 0.000 0.627 105 A CB -0.694 18.283 19.000 -0.040 0.000 0.818 105 A HN 0.468 nan 8.150 nan 0.000 0.445 106 N N 0.002 118.670 118.700 -0.054 0.000 2.309 106 N HA -0.033 4.706 4.740 -0.002 0.000 0.182 106 N C 1.524 176.987 175.510 -0.079 0.000 1.018 106 N CA 0.860 53.868 53.050 -0.070 0.000 0.876 106 N CB -0.492 37.951 38.487 -0.074 0.000 0.972 106 N HN 0.519 nan 8.380 nan 0.000 0.434 107 L N 0.169 121.353 121.223 -0.065 0.000 2.127 107 L HA -0.129 4.210 4.340 -0.002 0.000 0.211 107 L C 1.792 178.630 176.870 -0.054 0.000 1.089 107 L CA 0.963 55.766 54.840 -0.062 0.000 0.757 107 L CB -0.948 41.079 42.059 -0.052 0.000 0.899 107 L HN 0.265 nan 8.230 nan 0.000 0.434 108 G N 0.935 109.707 108.800 -0.047 0.000 2.629 108 G HA2 -0.429 3.530 3.960 -0.002 0.000 0.313 108 G HA3 -0.429 3.530 3.960 -0.002 0.000 0.313 108 G C 0.876 175.759 174.900 -0.028 0.000 1.217 108 G CA 0.543 45.621 45.100 -0.036 0.000 0.994 108 G HN 0.460 nan 8.290 nan 0.000 0.549 109 E N 2.066 122.252 120.200 -0.022 0.000 2.418 109 E HA 0.020 4.369 4.350 -0.002 0.000 0.197 109 E C 0.896 177.487 176.600 -0.015 0.000 1.026 109 E CA 1.087 57.478 56.400 -0.015 0.000 0.862 109 E CB -0.129 29.565 29.700 -0.010 0.000 0.799 109 E HN 0.672 nan 8.360 nan 0.000 0.518 110 K N 1.243 121.629 120.400 -0.024 0.000 2.185 110 K HA 0.176 4.495 4.320 -0.002 0.000 0.271 110 K C -0.452 176.133 176.600 -0.025 0.000 1.013 110 K CA -0.552 55.718 56.287 -0.028 0.000 0.943 110 K CB 0.662 33.135 32.500 -0.045 0.000 0.998 110 K HN -0.100 nan 8.250 nan 0.000 0.468 111 D N 0.621 121.010 120.400 -0.019 0.000 2.198 111 D HA 0.294 4.933 4.640 -0.002 0.000 0.245 111 D C -0.992 175.308 176.300 -0.000 0.000 1.079 111 D CA 0.159 54.161 54.000 0.003 0.000 0.854 111 D CB 1.218 42.030 40.800 0.020 0.000 1.148 111 D HN 0.341 nan 8.370 nan 0.000 0.456 112 S N 2.731 118.448 115.700 0.027 0.000 2.636 112 S HA 0.459 4.928 4.470 -0.002 0.000 0.268 112 S C -2.102 172.585 174.600 0.145 0.000 1.159 112 S CA -0.900 57.340 58.200 0.065 0.000 0.815 112 S CB 0.604 63.804 63.200 0.001 0.000 1.130 112 S HN 0.484 nan 8.310 nan 0.000 0.471 113 W N 4.016 125.293 121.300 -0.039 0.000 2.429 113 W HA 0.653 5.312 4.660 -0.002 0.000 0.314 113 W C -2.070 174.362 176.519 -0.145 0.000 1.062 113 W CA -0.940 56.380 57.345 -0.041 0.000 1.211 113 W CB 0.473 29.959 29.460 0.043 0.000 1.305 113 W HN 0.530 nan 8.180 nan 0.000 0.476 114 I N 7.141 127.623 120.570 -0.147 0.000 2.406 114 I HA 0.144 4.313 4.170 -0.002 0.000 0.290 114 I C 0.190 176.189 176.117 -0.196 0.000 0.999 114 I CA -0.785 60.433 61.300 -0.137 0.000 1.124 114 I CB 1.531 39.465 38.000 -0.110 0.000 1.289 114 I HN 0.401 nan 8.210 nan 0.000 0.441 115 N N 3.947 122.600 118.700 -0.077 0.000 2.458 115 N HA 0.381 5.120 4.740 -0.002 0.000 0.271 115 N C -0.729 174.806 175.510 0.041 0.000 1.210 115 N CA -0.568 52.493 53.050 0.019 0.000 0.978 115 N CB 1.633 40.234 38.487 0.190 0.000 1.206 115 N HN 0.440 nan 8.380 nan 0.000 0.536 116 S N 0.369 116.134 115.700 0.108 0.000 2.659 116 S HA 0.345 4.814 4.470 -0.002 0.000 0.312 116 S C -0.819 173.909 174.600 0.213 0.000 1.114 116 S CA -0.918 57.373 58.200 0.151 0.000 1.063 116 S CB -0.140 63.167 63.200 0.178 0.000 0.996 116 S HN 0.569 nan 8.310 nan 0.000 0.478 117 L N 6.842 128.182 121.223 0.194 0.000 2.433 117 L HA 0.535 4.874 4.340 -0.002 0.000 0.275 117 L C -0.356 176.649 176.870 0.225 0.000 1.128 117 L CA -0.079 54.875 54.840 0.189 0.000 0.875 117 L CB 0.457 42.599 42.059 0.138 0.000 1.171 117 L HN 0.603 nan 8.230 nan 0.000 0.463 118 V N 1.033 121.082 119.914 0.225 0.000 3.040 118 V HA 0.734 4.853 4.120 -0.002 0.000 0.312 118 V C -0.353 175.840 176.094 0.165 0.000 1.115 118 V CA -0.557 61.850 62.300 0.179 0.000 0.998 118 V CB 2.104 34.040 31.823 0.188 0.000 1.042 118 V HN 0.676 nan 8.190 nan 0.000 0.433 119 S N 2.899 118.643 115.700 0.073 0.000 2.566 119 S HA 0.772 5.241 4.470 -0.002 0.000 0.298 119 S C -2.834 171.704 174.600 -0.103 0.000 1.083 119 S CA -1.171 56.976 58.200 -0.089 0.000 0.978 119 S CB 1.990 65.140 63.200 -0.083 0.000 1.073 119 S HN 0.822 nan 8.310 nan 0.000 0.491 120 P HA 0.157 nan 4.420 nan 0.000 0.270 120 P C 0.560 177.768 177.300 -0.153 0.000 1.223 120 P CA 0.006 62.924 63.100 -0.303 0.000 0.785 120 P CB 0.372 31.522 31.700 -0.917 0.000 0.923 121 T N -3.649 110.889 114.554 -0.028 0.000 3.009 121 T HA 0.336 4.685 4.350 -0.002 0.000 0.267 121 T C 1.238 175.970 174.700 0.052 0.000 0.942 121 T CA 0.450 62.562 62.100 0.020 0.000 0.883 121 T CB -0.481 68.425 68.868 0.062 0.000 1.192 121 T HN 0.610 nan 8.240 nan 0.000 0.524 122 G N 1.694 110.558 108.800 0.108 0.000 2.162 122 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 122 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 122 G C -0.085 174.873 174.900 0.097 0.000 0.976 122 G CA 0.446 45.623 45.100 0.129 0.000 0.655 122 G HN 0.831 nan 8.290 nan 0.000 0.533 123 K N 0.825 121.290 120.400 0.108 0.000 2.559 123 K HA 0.554 4.873 4.320 -0.002 0.000 0.249 123 K C 0.426 177.156 176.600 0.217 0.000 0.958 123 K CA -0.771 55.581 56.287 0.107 0.000 0.901 123 K CB 1.441 33.938 32.500 -0.005 0.000 1.124 123 K HN 0.039 nan 8.250 nan 0.000 0.437 124 V N 3.409 123.432 119.914 0.183 0.000 2.557 124 V HA 0.113 4.232 4.120 -0.002 0.000 0.301 124 V C 1.391 177.612 176.094 0.213 0.000 1.026 124 V CA 1.752 64.153 62.300 0.167 0.000 1.137 124 V CB 0.634 32.523 31.823 0.110 0.000 0.917 124 V HN 1.162 nan 8.190 nan 0.000 0.484 125 G N 4.085 112.941 108.800 0.094 0.000 2.195 125 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.224 125 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.224 125 G C -0.310 174.355 174.900 -0.392 0.000 0.990 125 G CA -0.122 44.901 45.100 -0.129 0.000 0.639 125 G HN 0.645 nan 8.290 nan 0.000 0.514 126 Y N -0.330 119.977 120.300 0.010 0.000 2.477 126 Y HA 0.614 5.163 4.550 -0.002 0.000 0.347 126 Y C 0.330 176.248 175.900 0.031 0.000 0.981 126 Y CA -0.636 57.469 58.100 0.008 0.000 1.033 126 Y CB 2.484 40.946 38.460 0.004 0.000 1.245 126 Y HN 0.595 nan 8.280 nan 0.000 0.455 127 V N -0.326 119.673 119.914 0.140 0.000 3.001 127 V HA 0.646 4.765 4.120 -0.002 0.000 0.314 127 V C -1.004 175.122 176.094 0.053 0.000 1.099 127 V CA -0.970 61.403 62.300 0.122 0.000 0.989 127 V CB 2.058 33.955 31.823 0.123 0.000 1.040 127 V HN 0.776 nan 8.190 nan 0.000 0.434 128 N N 2.270 120.985 118.700 0.025 0.000 2.426 128 N HA 0.408 5.147 4.740 -0.002 0.000 0.257 128 N C 0.340 175.791 175.510 -0.099 0.000 1.002 128 N CA -0.540 52.489 53.050 -0.035 0.000 0.942 128 N CB 1.022 39.496 38.487 -0.023 0.000 1.112 128 N HN 0.905 nan 8.380 nan 0.000 0.499 129 I N -0.187 120.239 120.570 -0.239 0.000 3.883 129 I HA 0.315 4.484 4.170 -0.002 0.000 0.326 129 I C -0.092 175.821 176.117 -0.340 0.000 1.283 129 I CA -0.246 60.743 61.300 -0.519 0.000 1.161 129 I CB 0.195 37.469 38.000 -1.209 0.000 1.012 129 I HN 0.156 nan 8.210 nan 0.000 0.421 130 S N 2.155 117.768 115.700 -0.144 0.000 4.183 130 S HA 0.126 4.595 4.470 -0.002 0.000 0.195 130 S C 1.206 175.817 174.600 0.017 0.000 1.421 130 S CA 0.294 58.469 58.200 -0.041 0.000 0.920 130 S CB -0.551 62.632 63.200 -0.029 0.000 1.525 130 S HN 0.654 nan 8.310 nan 0.000 0.447 131 T N -1.859 112.732 114.554 0.063 0.000 3.132 131 T HA 0.356 4.705 4.350 -0.002 0.000 0.274 131 T C 0.840 175.604 174.700 0.106 0.000 1.011 131 T CA -0.385 61.770 62.100 0.092 0.000 0.899 131 T CB 0.444 69.384 68.868 0.119 0.000 1.089 131 T HN 0.368 nan 8.240 nan 0.000 0.543 132 G N 1.941 110.803 108.800 0.104 0.000 2.522 132 G HA2 0.528 4.487 3.960 -0.002 0.000 0.304 132 G HA3 0.528 4.487 3.960 -0.002 0.000 0.304 132 G C -1.738 173.200 174.900 0.064 0.000 1.210 132 G CA -1.776 43.377 45.100 0.088 0.000 0.960 132 G HN -0.059 nan 8.290 nan 0.000 0.497 133 P HA -0.092 nan 4.420 nan 0.000 0.215 133 P C 1.824 179.148 177.300 0.039 0.000 1.157 133 P CA 1.058 64.184 63.100 0.044 0.000 0.868 133 P CB 0.178 31.901 31.700 0.038 0.000 0.788 134 I N -0.564 120.029 120.570 0.039 0.000 2.277 134 I HA -0.176 3.993 4.170 -0.002 0.000 0.243 134 I C 2.477 178.614 176.117 0.033 0.000 1.094 134 I CA 1.682 63.002 61.300 0.033 0.000 1.393 134 I CB -0.858 37.161 38.000 0.031 0.000 1.078 134 I HN 0.016 nan 8.210 nan 0.000 0.417 135 S N 1.673 117.398 115.700 0.041 0.000 2.382 135 S HA -0.149 4.320 4.470 -0.002 0.000 0.228 135 S C 2.187 176.804 174.600 0.029 0.000 1.027 135 S CA 0.955 59.177 58.200 0.036 0.000 0.991 135 S CB -0.656 62.573 63.200 0.049 0.000 0.823 135 S HN 0.399 nan 8.310 nan 0.000 0.469 136 A N 1.300 124.141 122.820 0.036 0.000 2.121 136 A HA 0.517 4.836 4.320 -0.002 0.000 0.218 136 A C 2.173 179.773 177.584 0.025 0.000 1.154 136 A CA 1.149 53.205 52.037 0.032 0.000 0.679 136 A CB -0.878 18.149 19.000 0.045 0.000 0.795 136 A HN 0.858 nan 8.150 nan 0.000 0.458 137 A N -0.389 122.445 122.820 0.024 0.000 2.275 137 A HA 0.490 4.809 4.320 -0.002 0.000 0.212 137 A C 1.313 178.906 177.584 0.015 0.000 1.201 137 A CA 0.500 52.549 52.037 0.020 0.000 0.843 137 A CB -0.710 18.303 19.000 0.021 0.000 0.873 137 A HN 0.626 nan 8.150 nan 0.000 0.492 138 G N -0.753 108.055 108.800 0.014 0.000 2.594 138 G HA2 0.302 4.261 3.960 -0.002 0.000 0.243 138 G HA3 0.302 4.261 3.960 -0.002 0.000 0.243 138 G C 0.420 175.323 174.900 0.005 0.000 1.229 138 G CA -0.186 44.919 45.100 0.009 0.000 0.843 138 G HN 0.473 nan 8.290 nan 0.000 0.578 139 E N -0.213 119.989 120.200 0.004 0.000 2.150 139 E HA -0.037 4.312 4.350 -0.002 0.000 0.193 139 E C 0.864 177.463 176.600 -0.003 0.000 0.985 139 E CA 0.865 57.266 56.400 0.001 0.000 0.814 139 E CB 0.326 30.026 29.700 0.001 0.000 0.752 139 E HN 0.632 nan 8.360 nan 0.000 0.466 140 E N -0.205 119.993 120.200 -0.003 0.000 2.359 140 E HA 0.228 4.577 4.350 -0.002 0.000 0.266 140 E C -1.066 175.529 176.600 -0.009 0.000 0.920 140 E CA -0.846 55.549 56.400 -0.008 0.000 0.788 140 E CB 1.207 30.902 29.700 -0.009 0.000 1.279 140 E HN -0.247 nan 8.360 nan 0.000 0.438 141 K N 0.410 120.801 120.400 -0.015 0.000 2.267 141 K HA 0.539 4.858 4.320 -0.002 0.000 0.246 141 K C -1.145 175.440 176.600 -0.026 0.000 0.954 141 K CA -0.901 55.374 56.287 -0.020 0.000 0.824 141 K CB 1.948 34.435 32.500 -0.021 0.000 1.167 141 K HN 0.506 nan 8.250 nan 0.000 0.431 142 A N 3.289 126.085 122.820 -0.040 0.000 2.437 142 A HA 0.380 4.699 4.320 -0.002 0.000 0.303 142 A C -0.098 177.455 177.584 -0.052 0.000 1.324 142 A CA -0.291 51.716 52.037 -0.049 0.000 0.983 142 A CB -0.766 18.188 19.000 -0.076 0.000 1.142 142 A HN 0.619 nan 8.150 nan 0.000 0.541 143 I N 4.179 124.741 120.570 -0.013 0.000 2.330 143 I HA 0.421 4.590 4.170 -0.002 0.000 0.289 143 I C -0.172 176.014 176.117 0.115 0.000 1.001 143 I CA -0.518 60.801 61.300 0.032 0.000 1.193 143 I CB 1.574 39.579 38.000 0.007 0.000 1.345 143 I HN 0.514 nan 8.210 nan 0.000 0.461 144 V N 4.387 124.387 119.914 0.144 0.000 3.040 144 V HA 0.709 4.828 4.120 -0.002 0.000 0.312 144 V C -2.870 173.254 176.094 0.050 0.000 1.115 144 V CA -2.758 59.621 62.300 0.132 0.000 0.998 144 V CB 1.780 33.606 31.823 0.004 0.000 1.042 144 V HN 0.344 nan 8.190 nan 0.000 0.433 145 P HA 0.360 nan 4.420 nan 0.000 0.269 145 P C 1.016 178.179 177.300 -0.228 0.000 1.209 145 P CA 0.103 62.946 63.100 -0.428 0.000 0.776 145 P CB 0.574 32.068 31.700 -0.343 0.000 0.876 146 I N 1.873 122.298 120.570 -0.241 0.000 2.151 146 I HA -0.325 3.845 4.170 -0.002 0.000 0.243 146 I C 2.070 178.115 176.117 -0.120 0.000 1.080 146 I CA 1.907 63.122 61.300 -0.142 0.000 1.339 146 I CB -0.609 37.304 38.000 -0.145 0.000 1.039 146 I HN 0.421 nan 8.210 nan 0.000 0.409 147 K N 0.137 120.454 120.400 -0.139 0.000 2.147 147 K HA -0.155 4.164 4.320 -0.002 0.000 0.205 147 K C 2.194 178.722 176.600 -0.121 0.000 1.049 147 K CA 1.905 58.113 56.287 -0.132 0.000 0.936 147 K CB -0.397 32.030 32.500 -0.121 0.000 0.722 147 K HN 0.569 nan 8.250 nan 0.000 0.446 148 T N -0.945 113.550 114.554 -0.097 0.000 2.867 148 T HA -0.041 4.308 4.350 -0.002 0.000 0.268 148 T C 2.116 176.799 174.700 -0.029 0.000 1.057 148 T CA 0.980 63.043 62.100 -0.062 0.000 1.136 148 T CB -0.149 68.692 68.868 -0.045 0.000 0.874 148 T HN 0.143 nan 8.240 nan 0.000 0.466 149 A N 1.674 124.479 122.820 -0.026 0.000 1.877 149 A HA 0.136 4.455 4.320 -0.002 0.000 0.216 149 A C 2.406 180.012 177.584 0.036 0.000 1.186 149 A CA 1.380 53.452 52.037 0.057 0.000 0.620 149 A CB -0.848 18.169 19.000 0.028 0.000 0.822 149 A HN 0.593 nan 8.150 nan 0.000 0.443 150 I N -0.180 120.314 120.570 -0.126 0.000 2.163 150 I HA -0.320 3.849 4.170 -0.002 0.000 0.243 150 I C 2.970 178.832 176.117 -0.425 0.000 1.085 150 I CA 1.241 62.283 61.300 -0.429 0.000 1.347 150 I CB -0.363 37.307 38.000 -0.549 0.000 1.044 150 I HN 0.369 nan 8.210 nan 0.000 0.408 151 A N 0.709 123.381 122.820 -0.247 0.000 1.930 151 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 151 A C 2.296 179.809 177.584 -0.119 0.000 1.175 151 A CA 1.263 53.187 52.037 -0.187 0.000 0.627 151 A CB -0.754 18.174 19.000 -0.121 0.000 0.815 151 A HN 0.365 nan 8.150 nan 0.000 0.443 152 L N -0.599 120.601 121.223 -0.038 0.000 2.017 152 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 152 L C 2.544 179.362 176.870 -0.086 0.000 1.073 152 L CA 1.162 56.007 54.840 0.008 0.000 0.745 152 L CB -0.555 41.627 42.059 0.204 0.000 0.894 152 L HN 0.243 nan 8.230 nan 0.000 0.432 153 V N -0.216 119.655 119.914 -0.072 0.000 2.332 153 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 153 V C 2.617 178.654 176.094 -0.095 0.000 1.055 153 V CA 1.799 64.034 62.300 -0.107 0.000 1.038 153 V CB -0.667 31.190 31.823 0.057 0.000 0.651 153 V HN 0.411 nan 8.190 nan 0.000 0.450 154 R N -0.283 120.133 120.500 -0.140 0.000 2.091 154 R HA -0.096 4.243 4.340 -0.002 0.000 0.238 154 R C 1.017 177.266 176.300 -0.085 0.000 1.136 154 R CA 1.069 57.108 56.100 -0.101 0.000 0.959 154 R CB -0.332 29.875 30.300 -0.154 0.000 0.856 154 R HN 0.522 nan 8.270 nan 0.000 0.437 158 G N -0.141 108.610 108.800 -0.082 0.000 2.488 158 G HA2 0.482 4.441 3.960 -0.002 0.000 0.318 158 G HA3 0.482 4.441 3.960 -0.002 0.000 0.318 158 G C 0.285 175.117 174.900 -0.113 0.000 1.188 158 G CA -0.479 44.558 45.100 -0.104 0.000 0.944 158 G HN 0.098 nan 8.290 nan 0.000 0.495 159 N N -1.488 116.962 118.700 -0.417 0.000 2.257 159 N HA 0.198 4.937 4.740 -0.002 0.000 0.200 159 N C 0.151 174.838 175.510 -1.372 0.000 1.163 159 N CA 0.331 52.833 53.050 -0.913 0.000 0.891 159 N CB 1.002 38.454 38.487 -1.725 0.000 1.067 159 N HN 0.593 nan 8.380 nan 0.000 0.497 160 S N -0.725 114.420 115.700 -0.925 0.000 2.615 160 S HA 0.490 4.959 4.470 -0.002 0.000 0.269 160 S C -1.620 172.941 174.600 -0.065 0.000 1.161 160 S CA -1.041 56.686 58.200 -0.789 0.000 0.817 160 S CB 0.999 64.111 63.200 -0.147 0.000 1.131 160 S HN -0.032 nan 8.310 nan 0.000 0.467 161 L N 1.532 122.838 121.223 0.139 0.000 2.275 161 L HA 0.542 4.881 4.340 -0.002 0.000 0.288 161 L C 0.174 177.185 176.870 0.235 0.000 1.046 161 L CA -0.631 54.368 54.840 0.265 0.000 0.805 161 L CB 1.328 43.563 42.059 0.293 0.000 1.193 161 L HN 0.749 nan 8.230 nan 0.000 0.426 162 K N 3.359 123.895 120.400 0.226 0.000 2.267 162 K HA 0.161 4.480 4.320 -0.002 0.000 0.282 162 K C -1.280 175.475 176.600 0.259 0.000 1.078 162 K CA -0.500 55.898 56.287 0.185 0.000 0.903 162 K CB 0.498 33.056 32.500 0.097 0.000 1.111 162 K HN 0.373 nan 8.250 nan 0.000 0.475 163 Y N 6.276 126.645 120.300 0.115 0.000 2.454 163 Y HA 0.360 4.909 4.550 -0.002 0.000 0.345 163 Y C -1.652 174.331 175.900 0.138 0.000 0.970 163 Y CA -1.015 57.160 58.100 0.125 0.000 1.204 163 Y CB 0.310 38.856 38.460 0.144 0.000 1.122 163 Y HN 0.571 nan 8.280 nan 0.000 0.514 164 F N 9.002 128.785 119.950 -0.278 0.000 2.650 164 F HA 0.668 5.194 4.527 -0.002 0.000 0.310 164 F C -2.909 172.733 175.800 -0.263 0.000 1.112 164 F CA -2.171 55.679 58.000 -0.251 0.000 0.986 164 F CB 1.924 40.853 39.000 -0.118 0.000 1.285 164 F HN 0.281 nan 8.300 nan 0.000 0.440 168 G N 1.459 110.237 108.800 -0.036 0.000 2.646 168 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.324 168 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.324 168 G C 0.470 175.348 174.900 -0.038 0.000 1.195 168 G CA 0.617 45.697 45.100 -0.032 0.000 0.976 168 G HN 0.243 nan 8.290 nan 0.000 0.546 169 L N 2.104 123.316 121.223 -0.017 0.000 2.700 169 L HA 0.462 4.801 4.340 -0.002 0.000 0.234 169 L C 2.867 179.734 176.870 -0.005 0.000 1.156 169 L CA 0.752 55.595 54.840 0.005 0.000 0.946 169 L CB 0.036 42.107 42.059 0.020 0.000 1.216 169 L HN 0.675 nan 8.230 nan 0.000 0.493 170 A N -0.649 122.139 122.820 -0.052 0.000 1.978 170 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 170 A C 1.524 178.964 177.584 -0.241 0.000 1.170 170 A CA 1.268 53.206 52.037 -0.165 0.000 0.636 170 A CB -0.399 18.451 19.000 -0.250 0.000 0.810 170 A HN 0.457 nan 8.150 nan 0.000 0.448 171 H N -1.261 117.823 119.070 0.023 0.000 2.490 171 H HA 0.173 4.728 4.556 -0.002 0.000 0.285 171 H C 1.254 176.675 175.328 0.155 0.000 1.127 171 H CA 0.289 56.385 56.048 0.080 0.000 0.993 171 H CB 0.137 29.946 29.762 0.078 0.000 1.653 171 H HN 0.788 nan 8.280 nan 0.000 0.557 172 E N 1.457 121.772 120.200 0.191 0.000 2.070 172 E HA -0.223 4.126 4.350 -0.002 0.000 0.197 172 E C 0.957 177.689 176.600 0.221 0.000 1.004 172 E CA 1.578 58.111 56.400 0.221 0.000 0.805 172 E CB 0.478 30.260 29.700 0.136 0.000 0.744 172 E HN 0.430 nan 8.360 nan 0.000 0.451 173 E N 0.551 120.846 120.200 0.158 0.000 2.072 173 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 173 E C 2.004 178.683 176.600 0.131 0.000 0.985 173 E CA 1.351 57.820 56.400 0.116 0.000 0.801 173 E CB -0.044 29.709 29.700 0.088 0.000 0.750 173 E HN 0.340 nan 8.360 nan 0.000 0.452 174 E N -0.348 119.972 120.200 0.200 0.000 2.077 174 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 174 E C 1.869 178.579 176.600 0.183 0.000 0.989 174 E CA 1.069 57.596 56.400 0.212 0.000 0.800 174 E CB -0.223 29.663 29.700 0.311 0.000 0.746 174 E HN 0.286 nan 8.360 nan 0.000 0.452 175 Y N 1.889 122.275 120.300 0.142 0.000 2.165 175 Y HA -0.228 4.321 4.550 -0.002 0.000 0.286 175 Y C 2.312 178.184 175.900 -0.047 0.000 1.155 175 Y CA 1.596 59.720 58.100 0.041 0.000 1.164 175 Y CB -0.125 38.439 38.460 0.173 0.000 0.978 175 Y HN -0.160 nan 8.280 nan 0.000 0.513 176 R N 0.897 121.312 120.500 -0.140 0.000 2.091 176 R HA -0.165 4.174 4.340 -0.002 0.000 0.238 176 R C 2.193 178.369 176.300 -0.207 0.000 1.136 176 R CA 1.476 57.428 56.100 -0.247 0.000 0.959 176 R CB -0.842 29.403 30.300 -0.090 0.000 0.856 176 R HN 0.479 nan 8.270 nan 0.000 0.437 177 A N 0.350 123.098 122.820 -0.121 0.000 1.902 177 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 177 A C 2.447 179.931 177.584 -0.167 0.000 1.181 177 A CA 1.571 53.541 52.037 -0.112 0.000 0.623 177 A CB -0.559 18.407 19.000 -0.058 0.000 0.818 177 A HN 0.197 nan 8.150 nan 0.000 0.443 178 V N -0.092 119.683 119.914 -0.232 0.000 2.295 178 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 178 V C 3.065 179.010 176.094 -0.250 0.000 1.049 178 V CA 2.014 64.140 62.300 -0.290 0.000 1.024 178 V CB -1.292 30.206 31.823 -0.541 0.000 0.648 178 V HN 0.624 nan 8.190 nan 0.000 0.447 179 A N 0.040 122.654 122.820 -0.343 0.000 1.877 179 A HA -0.277 4.042 4.320 -0.002 0.000 0.216 179 A C 2.236 179.710 177.584 -0.183 0.000 1.186 179 A CA 2.377 54.232 52.037 -0.303 0.000 0.620 179 A CB -0.539 18.179 19.000 -0.471 0.000 0.822 179 A HN 0.459 nan 8.150 nan 0.000 0.443 180 K N 0.175 120.474 120.400 -0.169 0.000 2.097 180 K HA 0.016 4.335 4.320 -0.002 0.000 0.206 180 K C 1.960 178.506 176.600 -0.090 0.000 1.049 180 K CA 1.638 57.857 56.287 -0.113 0.000 0.933 180 K CB -0.592 31.849 32.500 -0.099 0.000 0.717 180 K HN 0.340 nan 8.250 nan 0.000 0.442 181 A N -0.062 122.698 122.820 -0.101 0.000 1.898 181 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 181 A C 2.518 180.071 177.584 -0.051 0.000 1.181 181 A CA 1.689 53.675 52.037 -0.085 0.000 0.620 181 A CB -1.138 17.799 19.000 -0.105 0.000 0.819 181 A HN 0.499 nan 8.150 nan 0.000 0.442 182 C N -1.010 118.272 119.300 -0.030 0.000 2.429 182 C HA 0.021 4.480 4.460 -0.002 0.000 0.277 182 C C 3.327 178.339 174.990 0.036 0.000 1.262 182 C CA 0.818 59.868 59.018 0.053 0.000 1.733 182 C CB -1.355 26.428 27.740 0.072 0.000 2.010 182 C HN 0.703 nan 8.230 nan 0.000 0.483 183 A N 0.529 123.339 122.820 -0.018 0.000 1.883 183 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 183 A C 1.985 179.559 177.584 -0.016 0.000 1.186 183 A CA 1.901 53.925 52.037 -0.023 0.000 0.624 183 A CB -0.620 18.350 19.000 -0.049 0.000 0.822 183 A HN 0.720 nan 8.150 nan 0.000 0.444 184 E N -0.500 119.683 120.200 -0.027 0.000 2.150 184 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 184 E C 1.527 178.113 176.600 -0.024 0.000 0.985 184 E CA 1.023 57.406 56.400 -0.029 0.000 0.814 184 E CB -0.030 29.645 29.700 -0.042 0.000 0.752 184 E HN 0.551 nan 8.360 nan 0.000 0.466 185 E N -0.470 119.720 120.200 -0.017 0.000 2.489 185 E HA 0.017 4.366 4.350 -0.002 0.000 0.193 185 E C 0.931 177.548 176.600 0.029 0.000 1.057 185 E CA 0.510 56.897 56.400 -0.021 0.000 0.866 185 E CB 0.764 30.426 29.700 -0.064 0.000 0.916 185 E HN 0.348 nan 8.360 nan 0.000 0.500 186 G N 1.867 110.695 108.800 0.047 0.000 2.198 186 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.260 186 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.260 186 G C -0.203 174.788 174.900 0.151 0.000 1.025 186 G CA 0.434 45.574 45.100 0.066 0.000 0.769 186 G HN 0.240 nan 8.290 nan 0.000 0.507 187 F N 0.847 120.773 119.950 -0.039 0.000 2.507 187 F HA 0.789 5.315 4.527 -0.002 0.000 0.327 187 F C 0.432 176.235 175.800 0.004 0.000 1.068 187 F CA -0.660 57.318 58.000 -0.037 0.000 0.965 187 F CB 1.697 40.669 39.000 -0.046 0.000 1.192 187 F HN 0.374 nan 8.300 nan 0.000 0.476 188 A N 3.569 126.180 122.820 -0.349 0.000 2.279 188 A HA 0.705 5.024 4.320 -0.002 0.000 0.303 188 A C -1.809 175.741 177.584 -0.055 0.000 1.108 188 A CA -0.482 51.491 52.037 -0.107 0.000 0.830 188 A CB 1.011 20.083 19.000 0.119 0.000 1.106 188 A HN 0.735 nan 8.150 nan 0.000 0.493 189 L N 0.096 121.393 121.223 0.122 0.000 2.431 189 L HA 0.530 4.869 4.340 -0.002 0.000 0.266 189 L C -0.931 176.088 176.870 0.249 0.000 0.978 189 L CA 0.014 54.954 54.840 0.168 0.000 0.822 189 L CB 2.042 44.178 42.059 0.130 0.000 1.310 189 L HN 0.768 nan 8.230 nan 0.000 0.409 190 E N 6.122 126.483 120.200 0.269 0.000 2.593 190 E HA 0.324 4.673 4.350 -0.002 0.000 0.232 190 E C -2.559 174.161 176.600 0.200 0.000 1.026 190 E CA -1.763 54.808 56.400 0.285 0.000 0.772 190 E CB 1.058 30.974 29.700 0.359 0.000 1.310 190 E HN 0.388 nan 8.360 nan 0.000 0.413 191 P HA 0.057 nan 4.420 nan 0.000 0.271 191 P C -0.512 176.798 177.300 0.016 0.000 1.216 191 P CA -0.048 63.118 63.100 0.111 0.000 0.771 191 P CB 1.109 32.799 31.700 -0.017 0.000 0.864 192 T N 1.008 115.559 114.554 -0.004 0.000 2.952 192 T HA 0.691 5.040 4.350 -0.002 0.000 0.305 192 T C -0.377 174.392 174.700 0.116 0.000 1.064 192 T CA -0.351 61.738 62.100 -0.019 0.000 1.008 192 T CB 1.724 70.511 68.868 -0.135 0.000 1.078 192 T HN 0.688 nan 8.240 nan 0.000 0.459 193 G N 0.539 109.386 108.800 0.078 0.000 3.306 193 G HA2 0.432 4.391 3.960 -0.002 0.000 0.672 193 G HA3 0.432 4.391 3.960 -0.002 0.000 0.672 193 G C 0.637 175.538 174.900 0.002 0.000 1.212 193 G CA 0.031 45.184 45.100 0.089 0.000 1.150 193 G HN 1.770 nan 8.290 nan 0.000 0.509 194 G N 0.360 109.179 108.800 0.032 0.000 2.160 194 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.251 194 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.251 194 G C 0.557 175.470 174.900 0.020 0.000 1.008 194 G CA 0.557 45.669 45.100 0.020 0.000 0.724 194 G HN 1.544 nan 8.290 nan 0.000 0.514 195 I N 1.556 122.142 120.570 0.027 0.000 2.441 195 I HA 0.484 4.653 4.170 -0.002 0.000 0.287 195 I C 0.359 176.523 176.117 0.079 0.000 1.049 195 I CA -0.268 61.067 61.300 0.059 0.000 1.381 195 I CB 0.983 39.031 38.000 0.081 0.000 1.409 195 I HN 0.379 nan 8.210 nan 0.000 0.523 196 D N 4.326 124.784 120.400 0.096 0.000 2.652 196 D HA 0.269 4.908 4.640 -0.002 0.000 0.285 196 D C 0.122 176.470 176.300 0.080 0.000 1.173 196 D CA -0.845 53.196 54.000 0.068 0.000 0.981 196 D CB 0.858 41.686 40.800 0.047 0.000 1.440 196 D HN 0.204 nan 8.370 nan 0.000 0.485 197 K N -0.518 119.898 120.400 0.027 0.000 2.209 197 K HA -0.087 4.232 4.320 -0.002 0.000 0.204 197 K C 1.388 178.030 176.600 0.070 0.000 1.048 197 K CA 1.140 57.433 56.287 0.010 0.000 0.940 197 K CB 0.068 32.552 32.500 -0.027 0.000 0.729 197 K HN 0.466 nan 8.250 nan 0.000 0.451 198 E N 0.838 121.078 120.200 0.067 0.000 2.112 198 E HA -0.128 4.221 4.350 -0.002 0.000 0.190 198 E C 1.293 177.947 176.600 0.090 0.000 0.979 198 E CA 1.168 57.608 56.400 0.068 0.000 0.814 198 E CB 0.059 29.786 29.700 0.046 0.000 0.762 198 E HN 0.399 nan 8.360 nan 0.000 0.460 199 N N -0.311 118.451 118.700 0.103 0.000 2.236 199 N HA -0.068 4.671 4.740 -0.002 0.000 0.196 199 N C 1.241 176.829 175.510 0.130 0.000 1.114 199 N CA -0.083 53.023 53.050 0.093 0.000 0.859 199 N CB -0.444 38.077 38.487 0.056 0.000 0.982 199 N HN 0.044 nan 8.380 nan 0.000 0.493 200 F N 1.814 121.775 119.950 0.019 0.000 2.095 200 F HA -0.130 4.396 4.527 -0.002 0.000 0.298 200 F C 2.306 178.132 175.800 0.043 0.000 1.104 200 F CA 1.861 59.875 58.000 0.023 0.000 1.232 200 F CB -0.147 38.863 39.000 0.017 0.000 0.987 200 F HN 0.192 nan 8.300 nan 0.000 0.475 201 E N -0.644 119.649 120.200 0.155 0.000 2.058 201 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 201 E C 2.031 178.628 176.600 -0.005 0.000 0.997 201 E CA 2.072 58.504 56.400 0.054 0.000 0.801 201 E CB -0.307 29.469 29.700 0.127 0.000 0.746 201 E HN 0.428 nan 8.360 nan 0.000 0.450 202 T N 1.152 115.726 114.554 0.033 0.000 2.746 202 T HA -0.133 4.216 4.350 -0.002 0.000 0.267 202 T C 1.899 176.628 174.700 0.048 0.000 1.039 202 T CA 1.402 63.531 62.100 0.047 0.000 1.142 202 T CB -0.206 68.698 68.868 0.060 0.000 0.866 202 T HN 0.199 nan 8.240 nan 0.000 0.444 203 I N 0.748 121.319 120.570 0.001 0.000 2.226 203 I HA -0.156 4.013 4.170 -0.002 0.000 0.245 203 I C 2.424 178.565 176.117 0.039 0.000 1.100 203 I CA 0.968 62.286 61.300 0.029 0.000 1.374 203 I CB -0.365 37.566 38.000 -0.114 0.000 1.057 203 I HN 0.108 nan 8.210 nan 0.000 0.413 204 V N 0.591 120.395 119.914 -0.185 0.000 2.379 204 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 204 V C 2.521 178.552 176.094 -0.105 0.000 1.044 204 V CA 1.640 63.821 62.300 -0.198 0.000 1.036 204 V CB -0.717 30.865 31.823 -0.403 0.000 0.664 204 V HN 0.345 nan 8.190 nan 0.000 0.453 205 R N -0.277 120.199 120.500 -0.040 0.000 2.091 205 R HA -0.126 4.213 4.340 -0.002 0.000 0.238 205 R C 2.261 178.552 176.300 -0.015 0.000 1.136 205 R CA 1.724 57.835 56.100 0.020 0.000 0.959 205 R CB -0.488 29.886 30.300 0.122 0.000 0.856 205 R HN 0.440 nan 8.270 nan 0.000 0.437 206 I N 0.493 121.078 120.570 0.024 0.000 2.208 206 I HA -0.304 3.865 4.170 -0.002 0.000 0.245 206 I C 2.592 178.614 176.117 -0.158 0.000 1.097 206 I CA 1.375 62.659 61.300 -0.027 0.000 1.363 206 I CB -0.358 37.674 38.000 0.053 0.000 1.051 206 I HN 0.217 nan 8.210 nan 0.000 0.413 207 A N 0.780 123.507 122.820 -0.155 0.000 1.855 207 A HA -0.109 4.210 4.320 -0.002 0.000 0.215 207 A C 2.269 179.720 177.584 -0.223 0.000 1.191 207 A CA 1.234 53.151 52.037 -0.199 0.000 0.613 207 A CB -0.789 18.163 19.000 -0.080 0.000 0.829 207 A HN 0.359 nan 8.150 nan 0.000 0.442 208 L N -1.017 120.010 121.223 -0.327 0.000 2.093 208 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 208 L C 2.599 179.167 176.870 -0.504 0.000 1.085 208 L CA 1.573 56.063 54.840 -0.584 0.000 0.755 208 L CB -0.461 40.907 42.059 -1.151 0.000 0.904 208 L HN 0.407 nan 8.230 nan 0.000 0.435 209 E N 0.713 120.743 120.200 -0.284 0.000 2.153 209 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 209 E C 2.023 178.606 176.600 -0.030 0.000 0.988 209 E CA 1.240 57.646 56.400 0.010 0.000 0.811 209 E CB -0.041 29.720 29.700 0.102 0.000 0.746 209 E HN 0.374 nan 8.360 nan 0.000 0.466 210 A N 0.028 122.792 122.820 -0.094 0.000 2.235 210 A HA 0.025 4.344 4.320 -0.002 0.000 0.208 210 A C 0.900 178.435 177.584 -0.082 0.000 1.172 210 A CA 0.905 52.888 52.037 -0.090 0.000 0.786 210 A CB -0.363 18.555 19.000 -0.135 0.000 0.804 210 A HN 0.396 nan 8.150 nan 0.000 0.479 211 N N -2.230 116.414 118.700 -0.093 0.000 2.937 211 N HA -0.139 4.600 4.740 -0.002 0.000 0.248 211 N C -0.452 175.011 175.510 -0.077 0.000 1.069 211 N CA 0.807 53.813 53.050 -0.073 0.000 0.822 211 N CB -2.115 36.350 38.487 -0.036 0.000 1.122 211 N HN 0.154 nan 8.380 nan 0.000 0.554 212 V N 1.079 120.933 119.914 -0.099 0.000 2.617 212 V HA -0.044 4.075 4.120 -0.002 0.000 0.304 212 V C 1.771 177.821 176.094 -0.073 0.000 1.040 212 V CA 0.894 63.151 62.300 -0.072 0.000 1.149 212 V CB 1.307 33.088 31.823 -0.071 0.000 0.914 212 V HN 0.341 nan 8.190 nan 0.000 0.487 213 E N 3.539 123.708 120.200 -0.052 0.000 2.051 213 E HA -0.058 4.291 4.350 -0.002 0.000 0.189 213 E C 0.574 177.111 176.600 -0.105 0.000 0.979 213 E CA 1.308 57.664 56.400 -0.073 0.000 0.803 213 E CB 0.257 29.918 29.700 -0.066 0.000 0.761 213 E HN 0.801 nan 8.360 nan 0.000 0.451 214 Q N 0.117 119.865 119.800 -0.087 0.000 2.310 214 Q HA 0.501 4.840 4.340 -0.002 0.000 0.270 214 Q C -1.540 174.531 176.000 0.119 0.000 1.025 214 Q CA -0.763 54.965 55.803 -0.124 0.000 0.772 214 Q CB 2.853 31.350 28.738 -0.402 0.000 1.253 214 Q HN -0.056 nan 8.270 nan 0.000 0.450 215 V N 3.726 123.777 119.914 0.228 0.000 2.656 215 V HA 0.533 4.652 4.120 -0.002 0.000 0.307 215 V C -0.396 175.868 176.094 0.284 0.000 1.051 215 V CA -0.620 61.814 62.300 0.224 0.000 0.893 215 V CB 2.047 33.936 31.823 0.110 0.000 0.999 215 V HN 0.700 nan 8.190 nan 0.000 0.426 216 I N 6.218 126.938 120.570 0.250 0.000 2.595 216 I HA 0.319 4.488 4.170 -0.002 0.000 0.275 216 I C -2.544 173.705 176.117 0.221 0.000 1.092 216 I CA -1.743 59.646 61.300 0.147 0.000 1.145 216 I CB 2.061 40.115 38.000 0.089 0.000 1.276 216 I HN 0.406 nan 8.210 nan 0.000 0.497 217 P HA 0.099 nan 4.420 nan 0.000 0.276 217 P C -0.799 176.615 177.300 0.190 0.000 1.235 217 P CA 0.279 63.497 63.100 0.197 0.000 0.772 217 P CB 0.470 32.271 31.700 0.169 0.000 0.871 218 H N 1.358 120.393 119.070 -0.059 0.000 2.519 218 H HA 0.358 4.913 4.556 -0.002 0.000 0.316 218 H C -0.486 174.644 175.328 -0.330 0.000 1.065 218 H CA -0.914 54.986 56.048 -0.248 0.000 1.264 218 H CB 1.342 30.819 29.762 -0.475 0.000 1.413 218 H HN 0.136 nan 8.280 nan 0.000 0.465 219 V N 5.753 125.608 119.914 -0.098 0.000 2.409 219 V HA 0.096 4.215 4.120 -0.002 0.000 0.290 219 V C -0.758 175.437 176.094 0.168 0.000 1.017 219 V CA -0.574 61.725 62.300 -0.001 0.000 0.841 219 V CB 0.541 32.386 31.823 0.037 0.000 1.003 219 V HN 0.674 nan 8.190 nan 0.000 0.426 220 Y N 2.549 122.895 120.300 0.077 0.000 2.845 220 Y HA 0.115 4.664 4.550 -0.001 0.000 0.144 220 Y C 2.510 178.435 175.900 0.042 0.000 0.890 220 Y CA 0.357 58.491 58.100 0.057 0.000 1.725 220 Y CB -0.966 37.540 38.460 0.076 0.000 1.172 220 Y HN 0.563 nan 8.280 nan 0.000 0.385 221 S N 0.299 116.149 115.700 0.250 0.000 2.419 221 S HA -0.163 4.306 4.470 -0.002 0.000 0.233 221 S C 1.899 176.554 174.600 0.092 0.000 1.016 221 S CA 1.415 59.696 58.200 0.135 0.000 0.974 221 S CB -1.048 62.223 63.200 0.119 0.000 0.786 221 S HN 0.483 nan 8.310 nan 0.000 0.492 222 S N 2.447 118.201 115.700 0.089 0.000 2.474 222 S HA 0.025 4.494 4.470 -0.002 0.000 0.235 222 S C 1.556 176.179 174.600 0.037 0.000 0.997 222 S CA 0.719 58.952 58.200 0.055 0.000 0.949 222 S CB -0.985 62.245 63.200 0.049 0.000 0.766 222 S HN 0.927 nan 8.310 nan 0.000 0.517 223 I N -2.288 118.307 120.570 0.043 0.000 3.936 223 I HA 0.543 4.712 4.170 -0.002 0.000 0.330 223 I C -0.471 175.662 176.117 0.026 0.000 1.509 223 I CA -0.674 60.638 61.300 0.020 0.000 1.126 223 I CB 0.125 38.125 38.000 -0.000 0.000 1.115 223 I HN 0.046 nan 8.210 nan 0.000 0.424 224 I N 2.062 122.654 120.570 0.037 0.000 2.321 224 I HA 0.223 4.392 4.170 -0.002 0.000 0.291 224 I C -0.389 175.741 176.117 0.021 0.000 0.998 224 I CA -0.374 60.944 61.300 0.030 0.000 1.227 224 I CB 1.316 39.338 38.000 0.036 0.000 1.368 224 I HN 0.092 nan 8.210 nan 0.000 0.466 225 D N 6.031 126.440 120.400 0.014 0.000 2.363 225 D HA 0.028 4.667 4.640 -0.002 0.000 0.263 225 D C 1.019 177.325 176.300 0.010 0.000 1.258 225 D CA 0.190 54.196 54.000 0.010 0.000 0.907 225 D CB 0.829 41.633 40.800 0.007 0.000 1.107 225 D HN 0.383 nan 8.370 nan 0.000 0.495 226 K N 2.504 122.911 120.400 0.011 0.000 2.283 226 K HA -0.104 4.215 4.320 -0.002 0.000 0.202 226 K C 1.303 177.907 176.600 0.006 0.000 1.048 226 K CA 0.729 57.022 56.287 0.010 0.000 0.948 226 K CB 0.251 32.758 32.500 0.012 0.000 0.742 226 K HN 0.490 nan 8.250 nan 0.000 0.458 227 E N -0.079 120.124 120.200 0.005 0.000 2.076 227 E HA -0.094 4.255 4.350 -0.002 0.000 0.190 227 E C 2.093 178.694 176.600 0.002 0.000 0.979 227 E CA 1.657 58.059 56.400 0.003 0.000 0.807 227 E CB -0.151 29.550 29.700 0.002 0.000 0.761 227 E HN 0.431 nan 8.360 nan 0.000 0.454 228 T N -3.437 111.118 114.554 0.003 0.000 3.037 228 T HA 0.283 4.632 4.350 -0.002 0.000 0.251 228 T C 1.604 176.306 174.700 0.003 0.000 1.079 228 T CA 0.879 62.980 62.100 0.002 0.000 1.067 228 T CB 0.469 69.338 68.868 0.002 0.000 0.948 228 T HN 0.243 nan 8.240 nan 0.000 0.496 229 G N 1.822 110.625 108.800 0.004 0.000 2.184 229 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.264 229 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.264 229 G C -0.047 174.859 174.900 0.010 0.000 0.975 229 G CA -0.010 45.093 45.100 0.005 0.000 0.642 229 G HN 0.624 nan 8.290 nan 0.000 0.536 230 N N 1.207 119.913 118.700 0.011 0.000 2.520 230 N HA 0.395 5.134 4.740 -0.002 0.000 0.273 230 N C 0.385 175.904 175.510 0.016 0.000 1.155 230 N CA 0.341 53.400 53.050 0.015 0.000 0.967 230 N CB 0.783 39.277 38.487 0.012 0.000 1.092 230 N HN 0.157 nan 8.380 nan 0.000 0.457 231 T N 3.069 117.635 114.554 0.021 0.000 2.853 231 T HA 0.027 4.376 4.350 -0.002 0.000 0.298 231 T C 0.541 175.248 174.700 0.012 0.000 0.978 231 T CA -0.071 62.042 62.100 0.021 0.000 1.152 231 T CB 0.238 69.123 68.868 0.028 0.000 0.914 231 T HN 0.013 nan 8.240 nan 0.000 0.539 232 K N 4.050 124.453 120.400 0.005 0.000 2.378 232 K HA 0.094 4.413 4.320 -0.002 0.000 0.288 232 K C 1.240 177.834 176.600 -0.010 0.000 1.057 232 K CA -0.087 56.198 56.287 -0.003 0.000 0.971 232 K CB 0.799 33.294 32.500 -0.008 0.000 0.975 232 K HN 0.333 nan 8.250 nan 0.000 0.475 233 V N 2.624 122.534 119.914 -0.007 0.000 2.392 233 V HA -0.254 3.865 4.120 -0.002 0.000 0.249 233 V C 2.475 178.555 176.094 -0.023 0.000 1.059 233 V CA 2.118 64.411 62.300 -0.011 0.000 1.051 233 V CB -0.409 31.411 31.823 -0.005 0.000 0.658 233 V HN 0.784 nan 8.190 nan 0.000 0.455 234 E N 1.671 121.857 120.200 -0.023 0.000 2.150 234 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 234 E C 2.086 178.660 176.600 -0.044 0.000 0.985 234 E CA 1.827 58.210 56.400 -0.029 0.000 0.814 234 E CB -0.336 29.351 29.700 -0.022 0.000 0.752 234 E HN 0.490 nan 8.360 nan 0.000 0.466 235 A N 1.429 124.222 122.820 -0.045 0.000 1.898 235 A HA -0.063 4.256 4.320 -0.002 0.000 0.216 235 A C 2.623 180.147 177.584 -0.100 0.000 1.181 235 A CA 1.597 53.592 52.037 -0.070 0.000 0.620 235 A CB -0.722 18.243 19.000 -0.059 0.000 0.819 235 A HN 0.167 nan 8.150 nan 0.000 0.442 236 V N 0.161 120.028 119.914 -0.079 0.000 2.295 236 V HA -0.283 3.836 4.120 -0.002 0.000 0.246 236 V C 2.620 178.658 176.094 -0.094 0.000 1.049 236 V CA 2.220 64.466 62.300 -0.089 0.000 1.024 236 V CB -0.869 30.923 31.823 -0.052 0.000 0.648 236 V HN 0.517 nan 8.190 nan 0.000 0.447 237 R N -0.165 120.292 120.500 -0.071 0.000 2.091 237 R HA -0.246 4.093 4.340 -0.002 0.000 0.238 237 R C 2.405 178.656 176.300 -0.081 0.000 1.136 237 R CA 1.988 58.048 56.100 -0.066 0.000 0.959 237 R CB -0.366 29.905 30.300 -0.048 0.000 0.856 237 R HN 0.683 nan 8.270 nan 0.000 0.437 238 E N 0.984 121.131 120.200 -0.089 0.000 2.077 238 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 238 E C 2.018 178.534 176.600 -0.140 0.000 0.989 238 E CA 0.933 57.276 56.400 -0.094 0.000 0.800 238 E CB 0.002 29.651 29.700 -0.086 0.000 0.746 238 E HN 0.270 nan 8.360 nan 0.000 0.452 239 L N 0.447 121.533 121.223 -0.228 0.000 2.056 239 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 239 L C 2.676 179.425 176.870 -0.202 0.000 1.078 239 L CA 0.513 55.113 54.840 -0.401 0.000 0.749 239 L CB -0.413 41.284 42.059 -0.603 0.000 0.901 239 L HN 0.273 nan 8.230 nan 0.000 0.433 240 L N 0.298 121.437 121.223 -0.141 0.000 2.042 240 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 240 L C 2.625 179.419 176.870 -0.128 0.000 1.076 240 L CA 2.010 56.782 54.840 -0.113 0.000 0.749 240 L CB -0.638 41.364 42.059 -0.095 0.000 0.893 240 L HN 0.165 nan 8.230 nan 0.000 0.432 241 A N -1.315 121.447 122.820 -0.097 0.000 1.933 241 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 241 A C 2.234 179.795 177.584 -0.038 0.000 1.175 241 A CA 1.901 53.892 52.037 -0.077 0.000 0.628 241 A CB -1.031 17.939 19.000 -0.051 0.000 0.814 241 A HN 0.317 nan 8.150 nan 0.000 0.444 242 V N -0.415 119.506 119.914 0.010 0.000 2.295 242 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 242 V C 2.560 178.732 176.094 0.129 0.000 1.049 242 V CA 1.918 64.281 62.300 0.106 0.000 1.024 242 V CB -0.923 31.037 31.823 0.228 0.000 0.648 242 V HN 0.363 nan 8.190 nan 0.000 0.447 243 V N -0.059 119.938 119.914 0.138 0.000 2.282 243 V HA -0.336 3.783 4.120 -0.002 0.000 0.249 243 V C 2.497 178.561 176.094 -0.049 0.000 1.057 243 V CA 2.274 64.626 62.300 0.087 0.000 1.032 243 V CB -0.754 31.096 31.823 0.045 0.000 0.645 243 V HN 0.547 nan 8.190 nan 0.000 0.447 244 K N -0.202 120.046 120.400 -0.252 0.000 2.057 244 K HA -0.228 4.091 4.320 -0.002 0.000 0.207 244 K C 2.302 178.895 176.600 -0.011 0.000 1.049 244 K CA 1.587 57.680 56.287 -0.323 0.000 0.931 244 K CB -0.240 32.012 32.500 -0.413 0.000 0.714 244 K HN 0.328 nan 8.250 nan 0.000 0.440 245 K N 1.160 121.560 120.400 -0.000 0.000 2.063 245 K HA -0.114 4.205 4.320 -0.002 0.000 0.208 245 K C 2.071 178.714 176.600 0.071 0.000 1.048 245 K CA 1.060 57.369 56.287 0.036 0.000 0.928 245 K CB 0.005 32.524 32.500 0.031 0.000 0.713 245 K HN 0.042 nan 8.250 nan 0.000 0.442 246 L N -0.247 121.047 121.223 0.119 0.000 2.007 246 L HA -0.154 4.185 4.340 -0.002 0.000 0.205 246 L C 2.272 179.316 176.870 0.289 0.000 1.073 246 L CA 0.827 55.792 54.840 0.208 0.000 0.744 246 L CB -0.430 41.788 42.059 0.264 0.000 0.898 246 L HN 0.004 nan 8.230 nan 0.000 0.435 247 V N -0.250 119.831 119.914 0.278 0.000 2.490 247 V HA -0.259 3.860 4.120 -0.002 0.000 0.250 247 V C 1.827 178.058 176.094 0.230 0.000 1.061 247 V CA 1.606 64.085 62.300 0.299 0.000 1.064 247 V CB -0.594 31.438 31.823 0.349 0.000 0.670 247 V HN 0.416 nan 8.190 nan 0.000 0.461 248 D N 0.396 120.924 120.400 0.213 0.000 2.351 248 D HA -0.134 4.505 4.640 -0.002 0.000 0.216 248 D C 1.946 178.281 176.300 0.058 0.000 0.968 248 D CA 1.060 55.140 54.000 0.133 0.000 0.899 248 D CB -0.031 40.844 40.800 0.126 0.000 0.907 248 D HN 0.751 nan 8.370 nan 0.000 0.514 249 Q N -1.702 118.115 119.800 0.028 0.000 2.164 249 Q HA 0.071 4.410 4.340 -0.002 0.000 0.226 249 Q C 0.266 176.197 176.000 -0.115 0.000 0.813 249 Q CA 0.076 55.839 55.803 -0.067 0.000 0.978 249 Q CB -0.590 28.073 28.738 -0.126 0.000 1.149 249 Q HN 0.098 nan 8.270 nan 0.000 0.489 250 Y N 0.889 121.199 120.300 0.017 0.000 2.583 250 Y HA 0.712 5.261 4.550 -0.002 0.000 0.294 250 Y C 0.275 176.173 175.900 -0.003 0.000 1.170 250 Y CA -0.277 57.827 58.100 0.007 0.000 1.265 250 Y CB 0.348 38.815 38.460 0.011 0.000 1.119 250 Y HN 0.362 nan 8.280 nan 0.000 0.522 251 A N 0.000 122.888 122.820 0.113 0.000 2.254 251 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 251 A CA 0.000 52.075 52.037 0.064 0.000 0.836 251 A CB 0.000 19.022 19.000 0.037 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486