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 2flf_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRARLYAAFR QVGEDLFAQG LISATAGNFS VRTKGGFLIT KSGVQKARLT DATA SEQUENCE PEDLLEVPLE GPIPEGASVE SVVHREVYRR TGARALVHAH PRVAVALSFH DATA SEQUENCE LSRLRPLDLE GQHYLKEVPV LAPKXXXATE EAALSVAEAL REHRACLLRG DATA SEQUENCE HGAFAVGLKE APEEALLEAY GLMTTLEESA QILLYHRLWQ G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 R N 1.351 121.890 120.500 0.065 0.000 2.335 2 R HA -0.316 4.024 4.340 0.001 0.000 0.224 2 R C 1.703 178.087 176.300 0.140 0.000 1.071 2 R CA 2.834 58.984 56.100 0.083 0.000 0.786 2 R CB -1.915 28.410 30.300 0.043 0.000 0.969 2 R HN 0.708 nan 8.270 nan 0.000 0.375 3 A N 1.189 124.085 122.820 0.126 0.000 1.900 3 A HA -0.316 4.005 4.320 0.001 0.000 0.225 3 A C 2.266 179.944 177.584 0.156 0.000 1.414 3 A CA 2.765 54.895 52.037 0.154 0.000 0.702 3 A CB -0.569 18.490 19.000 0.098 0.000 0.845 3 A HN 0.340 nan 8.150 nan 0.000 0.478 4 R N -1.004 119.565 120.500 0.114 0.000 2.066 4 R HA 0.012 4.352 4.340 0.001 0.000 0.232 4 R C 2.281 178.665 176.300 0.139 0.000 1.131 4 R CA 1.269 57.427 56.100 0.096 0.000 0.955 4 R CB -1.162 29.182 30.300 0.073 0.000 0.851 4 R HN 0.648 nan 8.270 nan 0.000 0.432 5 L N 0.126 121.461 121.223 0.186 0.000 2.079 5 L HA -0.248 4.092 4.340 0.001 0.000 0.210 5 L C 2.511 179.638 176.870 0.428 0.000 1.081 5 L CA 1.411 56.418 54.840 0.279 0.000 0.752 5 L CB -0.427 41.791 42.059 0.265 0.000 0.896 5 L HN 0.150 nan 8.230 nan 0.000 0.433 6 Y N 0.340 120.759 120.300 0.198 0.000 2.133 6 Y HA -0.224 4.327 4.550 0.001 0.000 0.287 6 Y C 2.397 178.417 175.900 0.200 0.000 1.134 6 Y CA 1.120 59.333 58.100 0.188 0.000 1.133 6 Y CB -0.855 37.653 38.460 0.080 0.000 0.987 6 Y HN 0.129 nan 8.280 nan 0.000 0.502 7 A N 1.197 123.933 122.820 -0.141 0.000 1.884 7 A HA -0.234 4.087 4.320 0.001 0.000 0.219 7 A C 2.543 180.063 177.584 -0.105 0.000 1.197 7 A CA 2.888 54.769 52.037 -0.260 0.000 0.637 7 A CB -1.684 17.248 19.000 -0.114 0.000 0.827 7 A HN 0.691 nan 8.150 nan 0.000 0.450 8 A N -1.511 121.316 122.820 0.012 0.000 1.883 8 A HA -0.099 4.222 4.320 0.001 0.000 0.217 8 A C 2.060 179.632 177.584 -0.020 0.000 1.186 8 A CA 1.716 53.751 52.037 -0.003 0.000 0.624 8 A CB -0.814 18.199 19.000 0.022 0.000 0.822 8 A HN 0.512 nan 8.150 nan 0.000 0.444 9 F N -0.428 119.547 119.950 0.043 0.000 2.069 9 F HA -0.175 4.352 4.527 0.001 0.000 0.298 9 F C 2.562 178.407 175.800 0.074 0.000 1.113 9 F CA 2.159 60.240 58.000 0.134 0.000 1.214 9 F CB -0.191 38.986 39.000 0.294 0.000 0.978 9 F HN 0.191 nan 8.300 nan 0.000 0.474 10 R N 0.271 120.870 120.500 0.165 0.000 2.080 10 R HA -0.233 4.108 4.340 0.001 0.000 0.236 10 R C 2.379 178.662 176.300 -0.027 0.000 1.137 10 R CA 1.891 58.011 56.100 0.034 0.000 0.943 10 R CB -0.603 29.549 30.300 -0.246 0.000 0.846 10 R HN 0.340 nan 8.270 nan 0.000 0.431 11 Q N 0.330 120.079 119.800 -0.085 0.000 1.967 11 Q HA -0.211 4.129 4.340 0.001 0.000 0.210 11 Q C 2.033 177.923 176.000 -0.184 0.000 1.005 11 Q CA 2.886 58.629 55.803 -0.100 0.000 0.862 11 Q CB -0.325 28.365 28.738 -0.080 0.000 0.939 11 Q HN 0.324 nan 8.270 nan 0.000 0.417 12 V N 0.751 120.485 119.914 -0.300 0.000 2.233 12 V HA -0.337 3.784 4.120 0.001 0.000 0.252 12 V C 2.451 178.224 176.094 -0.536 0.000 1.063 12 V CA 2.299 64.215 62.300 -0.641 0.000 1.032 12 V CB -1.609 29.729 31.823 -0.807 0.000 0.645 12 V HN 0.711 nan 8.190 nan 0.000 0.446 13 G N -1.104 107.556 108.800 -0.234 0.000 2.485 13 G HA2 -0.247 3.713 3.960 0.001 0.000 0.221 13 G HA3 -0.247 3.713 3.960 0.001 0.000 0.221 13 G C 1.447 176.364 174.900 0.028 0.000 1.115 13 G CA 1.064 46.198 45.100 0.056 0.000 0.751 13 G HN 0.649 nan 8.290 nan 0.000 0.567 14 E N 0.178 120.363 120.200 -0.026 0.000 2.122 14 E HA -0.038 4.313 4.350 0.001 0.000 0.190 14 E C 1.841 178.469 176.600 0.047 0.000 0.977 14 E CA 0.867 57.280 56.400 0.023 0.000 0.820 14 E CB 0.057 29.758 29.700 0.002 0.000 0.770 14 E HN 0.270 nan 8.360 nan 0.000 0.462 15 D N 0.704 121.064 120.400 -0.066 0.000 2.213 15 D HA -0.051 4.590 4.640 0.001 0.000 0.205 15 D C 1.961 178.218 176.300 -0.072 0.000 0.961 15 D CA 0.340 54.315 54.000 -0.043 0.000 0.853 15 D CB -0.020 40.760 40.800 -0.033 0.000 0.967 15 D HN 0.038 nan 8.370 nan 0.000 0.496 16 L N 0.109 121.194 121.223 -0.230 0.000 2.079 16 L HA -0.169 4.171 4.340 0.001 0.000 0.210 16 L C 2.180 179.085 176.870 0.057 0.000 1.081 16 L CA 1.197 55.943 54.840 -0.157 0.000 0.752 16 L CB -0.673 41.253 42.059 -0.222 0.000 0.896 16 L HN 0.043 nan 8.230 nan 0.000 0.433 17 F N 0.725 120.652 119.950 -0.038 0.000 2.039 17 F HA -0.144 4.384 4.527 0.001 0.000 0.294 17 F C 2.534 178.340 175.800 0.011 0.000 1.130 17 F CA 1.313 59.317 58.000 0.007 0.000 1.189 17 F CB -0.553 38.457 39.000 0.016 0.000 0.983 17 F HN 0.030 nan 8.300 nan 0.000 0.471 18 A N -0.136 122.709 122.820 0.041 0.000 1.896 18 A HA -0.364 3.957 4.320 0.001 0.000 0.220 18 A C 2.034 179.557 177.584 -0.101 0.000 1.206 18 A CA 2.225 54.228 52.037 -0.057 0.000 0.647 18 A CB -1.333 17.697 19.000 0.049 0.000 0.828 18 A HN 0.531 nan 8.150 nan 0.000 0.455 19 Q N -0.622 119.158 119.800 -0.033 0.000 2.561 19 Q HA 0.176 4.517 4.340 0.001 0.000 0.217 19 Q C 0.988 176.955 176.000 -0.054 0.000 0.980 19 Q CA 0.876 56.669 55.803 -0.015 0.000 0.927 19 Q CB -1.117 27.648 28.738 0.044 0.000 0.980 19 Q HN 1.130 nan 8.270 nan 0.000 0.525 20 G N 0.041 108.758 108.800 -0.139 0.000 2.338 20 G HA2 -0.263 3.697 3.960 0.001 0.000 0.296 20 G HA3 -0.263 3.697 3.960 0.001 0.000 0.296 20 G C 0.336 175.198 174.900 -0.063 0.000 1.040 20 G CA 0.575 45.582 45.100 -0.155 0.000 1.004 20 G HN 0.444 nan 8.290 nan 0.000 0.509 21 L N -1.096 120.109 121.223 -0.030 0.000 2.298 21 L HA 0.310 4.651 4.340 0.001 0.000 0.209 21 L C 1.242 178.150 176.870 0.064 0.000 1.084 21 L CA 0.813 55.666 54.840 0.023 0.000 0.816 21 L CB -0.003 42.076 42.059 0.034 0.000 0.967 21 L HN 0.530 nan 8.230 nan 0.000 0.460 22 I N -2.646 117.974 120.570 0.083 0.000 2.468 22 I HA 0.416 4.587 4.170 0.001 0.000 0.285 22 I C -0.115 176.084 176.117 0.136 0.000 1.039 22 I CA -0.790 60.602 61.300 0.154 0.000 1.074 22 I CB 1.638 39.764 38.000 0.210 0.000 1.228 22 I HN -0.112 nan 8.210 nan 0.000 0.436 23 S N 4.154 119.898 115.700 0.074 0.000 2.608 23 S HA 0.826 5.296 4.470 0.001 0.000 0.291 23 S C 0.921 175.554 174.600 0.057 0.000 1.146 23 S CA -0.226 58.007 58.200 0.055 0.000 1.043 23 S CB 1.643 64.833 63.200 -0.018 0.000 1.037 23 S HN 2.334 nan 8.310 nan 0.000 0.520 24 A N 1.391 124.262 122.820 0.085 0.000 2.861 24 A HA -0.159 4.162 4.320 0.001 0.000 0.261 24 A C 1.144 178.772 177.584 0.073 0.000 1.351 24 A CA 1.632 53.704 52.037 0.057 0.000 0.904 24 A CB -2.978 16.025 19.000 0.006 0.000 1.076 24 A HN 2.766 nan 8.150 nan 0.000 0.729 25 T N -5.367 109.265 114.554 0.130 0.000 3.897 25 T HA 0.044 4.394 4.350 0.001 0.000 0.353 25 T C 1.070 175.827 174.700 0.095 0.000 0.758 25 T CA 1.890 64.067 62.100 0.128 0.000 1.883 25 T CB -2.562 66.348 68.868 0.070 0.000 1.849 25 T HN 2.429 nan 8.240 nan 0.000 0.791 26 A N 1.081 123.964 122.820 0.104 0.000 2.495 26 A HA 0.837 5.158 4.320 0.001 0.000 0.260 26 A C 1.761 179.459 177.584 0.190 0.000 1.608 26 A CA 0.481 52.596 52.037 0.131 0.000 0.834 26 A CB -0.861 18.173 19.000 0.056 0.000 1.526 26 A HN 2.444 nan 8.150 nan 0.000 0.578 27 G N -1.157 107.817 108.800 0.290 0.000 2.682 27 G HA2 0.119 4.080 3.960 0.001 0.000 0.256 27 G HA3 0.119 4.080 3.960 0.001 0.000 0.256 27 G C -0.449 174.467 174.900 0.026 0.000 1.333 27 G CA 0.614 45.680 45.100 -0.057 0.000 0.904 27 G HN 2.464 nan 8.290 nan 0.000 0.569 28 N N -2.208 116.516 118.700 0.040 0.000 3.545 28 N HA 0.696 5.437 4.740 0.001 0.000 0.227 28 N C -0.864 174.766 175.510 0.199 0.000 1.380 28 N CA -0.270 52.761 53.050 -0.032 0.000 0.892 28 N CB 0.783 39.203 38.487 -0.112 0.000 1.441 28 N HN 1.782 nan 8.380 nan 0.000 0.497 29 F N -2.278 117.798 119.950 0.209 0.000 2.639 29 F HA 0.869 5.396 4.527 0.001 0.000 0.320 29 F C -0.799 175.194 175.800 0.322 0.000 1.128 29 F CA -0.793 57.368 58.000 0.269 0.000 1.037 29 F CB 1.034 40.092 39.000 0.096 0.000 1.288 29 F HN 0.821 nan 8.300 nan 0.000 0.463 30 S N 1.441 117.485 115.700 0.573 0.000 2.851 30 S HA 0.976 5.447 4.470 0.001 0.000 0.313 30 S C -1.037 173.887 174.600 0.541 0.000 1.163 30 S CA -0.289 58.285 58.200 0.623 0.000 0.850 30 S CB 1.703 65.224 63.200 0.536 0.000 1.245 30 S HN 2.013 nan 8.310 nan 0.000 0.558 31 V N -1.678 118.584 119.914 0.579 0.000 2.655 31 V HA 0.649 4.770 4.120 0.001 0.000 0.301 31 V C -0.310 175.913 176.094 0.214 0.000 1.082 31 V CA -0.978 61.560 62.300 0.397 0.000 0.899 31 V CB 1.180 33.196 31.823 0.323 0.000 1.014 31 V HN 1.103 nan 8.190 nan 0.000 0.429 32 R N 2.401 122.832 120.500 -0.114 0.000 2.740 32 R HA 0.456 4.797 4.340 0.001 0.000 0.263 32 R C 0.543 176.770 176.300 -0.122 0.000 0.997 32 R CA 1.329 57.129 56.100 -0.499 0.000 1.108 32 R CB 0.604 30.562 30.300 -0.570 0.000 0.969 32 R HN 1.177 nan 8.270 nan 0.000 0.431 33 T N -1.186 113.305 114.554 -0.105 0.000 2.669 33 T HA 0.283 4.634 4.350 0.001 0.000 0.283 33 T C 0.673 175.349 174.700 -0.040 0.000 1.019 33 T CA -1.008 61.075 62.100 -0.029 0.000 1.039 33 T CB 1.121 69.992 68.868 0.005 0.000 1.374 33 T HN 0.517 nan 8.240 nan 0.000 0.523 34 K N -0.098 120.289 120.400 -0.022 0.000 2.147 34 K HA 0.034 4.355 4.320 0.001 0.000 0.205 34 K C 2.090 178.671 176.600 -0.031 0.000 1.049 34 K CA 1.562 57.836 56.287 -0.022 0.000 0.936 34 K CB -0.516 31.976 32.500 -0.014 0.000 0.722 34 K HN 0.715 nan 8.250 nan 0.000 0.446 35 G N -0.316 108.458 108.800 -0.044 0.000 2.641 35 G HA2 0.175 4.136 3.960 0.001 0.000 0.207 35 G HA3 0.175 4.136 3.960 0.001 0.000 0.207 35 G C 0.913 175.771 174.900 -0.069 0.000 1.137 35 G CA 0.642 45.709 45.100 -0.055 0.000 0.824 35 G HN 0.443 nan 8.290 nan 0.000 0.547 36 G N -0.450 108.295 108.800 -0.092 0.000 3.364 36 G HA2 0.446 4.407 3.960 0.001 0.000 0.137 36 G HA3 0.446 4.407 3.960 0.001 0.000 0.137 36 G C -0.733 174.154 174.900 -0.021 0.000 1.298 36 G CA 0.284 45.326 45.100 -0.097 0.000 1.341 36 G HN 0.796 nan 8.290 nan 0.000 0.718 37 F N -0.803 119.140 119.950 -0.011 0.000 2.678 37 F HA 0.804 5.332 4.527 0.001 0.000 0.308 37 F C -1.748 174.105 175.800 0.087 0.000 1.118 37 F CA -1.488 56.534 58.000 0.037 0.000 0.959 37 F CB 1.603 40.739 39.000 0.227 0.000 1.305 37 F HN 0.380 nan 8.300 nan 0.000 0.443 38 L N 4.446 125.911 121.223 0.404 0.000 2.262 38 L HA 0.675 5.016 4.340 0.001 0.000 0.288 38 L C -0.954 176.125 176.870 0.348 0.000 1.035 38 L CA -0.403 54.574 54.840 0.229 0.000 0.820 38 L CB 0.652 42.769 42.059 0.097 0.000 1.204 38 L HN 0.818 nan 8.230 nan 0.000 0.424 39 I N 2.885 123.611 120.570 0.259 0.000 2.910 39 I HA 0.539 4.709 4.170 0.001 0.000 0.310 39 I C -0.171 175.922 176.117 -0.039 0.000 1.043 39 I CA -0.570 60.835 61.300 0.175 0.000 1.053 39 I CB 2.418 40.528 38.000 0.182 0.000 1.242 39 I HN 0.705 nan 8.210 nan 0.000 0.452 40 T N 2.002 116.468 114.554 -0.147 0.000 2.780 40 T HA 0.360 4.710 4.350 0.001 0.000 0.294 40 T C -0.064 174.544 174.700 -0.154 0.000 0.949 40 T CA -0.730 61.242 62.100 -0.213 0.000 1.074 40 T CB 0.697 69.309 68.868 -0.428 0.000 0.910 40 T HN 0.522 nan 8.240 nan 0.000 0.501 41 K N 2.282 122.618 120.400 -0.106 0.000 2.455 41 K HA 0.195 4.515 4.320 0.001 0.000 0.269 41 K C 0.781 177.341 176.600 -0.067 0.000 0.972 41 K CA -0.177 56.067 56.287 -0.071 0.000 0.938 41 K CB 0.250 32.716 32.500 -0.057 0.000 0.931 41 K HN 0.883 nan 8.250 nan 0.000 0.507 42 S N -0.082 115.594 115.700 -0.039 0.000 2.525 42 S HA 0.449 4.919 4.470 0.001 0.000 0.278 42 S C 0.623 175.217 174.600 -0.010 0.000 1.234 42 S CA -0.270 57.918 58.200 -0.020 0.000 1.058 42 S CB 1.339 64.540 63.200 0.001 0.000 0.983 42 S HN 0.912 nan 8.310 nan 0.000 0.495 43 G N 0.454 109.254 108.800 -0.001 0.000 2.324 43 G HA2 -0.078 3.883 3.960 0.001 0.000 0.292 43 G HA3 -0.078 3.883 3.960 0.001 0.000 0.292 43 G C -0.330 174.565 174.900 -0.008 0.000 1.079 43 G CA 0.126 45.227 45.100 0.002 0.000 1.026 43 G HN 1.565 nan 8.290 nan 0.000 0.506 44 V N -0.574 119.332 119.914 -0.014 0.000 3.114 44 V HA 0.697 4.818 4.120 0.001 0.000 0.308 44 V C -0.712 175.368 176.094 -0.024 0.000 1.168 44 V CA -1.008 61.278 62.300 -0.023 0.000 1.015 44 V CB 2.057 33.860 31.823 -0.033 0.000 1.050 44 V HN 0.324 nan 8.190 nan 0.000 0.433 45 Q N 3.778 123.555 119.800 -0.038 0.000 2.359 45 Q HA 0.218 4.559 4.340 0.001 0.000 0.249 45 Q C 0.738 176.703 176.000 -0.059 0.000 1.181 45 Q CA 0.272 56.031 55.803 -0.073 0.000 0.897 45 Q CB 0.387 29.064 28.738 -0.102 0.000 1.424 45 Q HN 0.645 nan 8.270 nan 0.000 0.478 46 K N 1.377 121.762 120.400 -0.026 0.000 2.057 46 K HA -0.112 4.208 4.320 0.001 0.000 0.207 46 K C 1.541 178.155 176.600 0.023 0.000 1.049 46 K CA 1.335 57.660 56.287 0.063 0.000 0.931 46 K CB 0.010 32.609 32.500 0.166 0.000 0.714 46 K HN 0.526 nan 8.250 nan 0.000 0.440 47 A N 1.248 123.961 122.820 -0.179 0.000 2.259 47 A HA -0.110 4.211 4.320 0.001 0.000 0.212 47 A C 0.997 178.470 177.584 -0.184 0.000 1.178 47 A CA 1.010 52.860 52.037 -0.313 0.000 0.734 47 A CB -0.188 18.133 19.000 -1.131 0.000 0.774 47 A HN 0.226 nan 8.150 nan 0.000 0.481 48 R N -1.209 119.229 120.500 -0.104 0.000 2.617 48 R HA 0.248 4.589 4.340 0.001 0.000 0.432 48 R C -1.248 175.074 176.300 0.036 0.000 1.018 48 R CA -0.626 55.450 56.100 -0.039 0.000 1.077 48 R CB 0.209 30.467 30.300 -0.070 0.000 1.394 48 R HN 0.235 nan 8.270 nan 0.000 0.608 49 L N 2.257 123.539 121.223 0.098 0.000 2.540 49 L HA 0.034 4.375 4.340 0.001 0.000 0.276 49 L C 0.740 177.749 176.870 0.233 0.000 1.212 49 L CA 1.208 56.147 54.840 0.164 0.000 0.893 49 L CB 0.678 42.906 42.059 0.281 0.000 1.138 49 L HN 0.312 nan 8.230 nan 0.000 0.491 50 T N 1.057 115.681 114.554 0.115 0.000 2.916 50 T HA 0.506 4.857 4.350 0.001 0.000 0.292 50 T C -2.053 172.495 174.700 -0.254 0.000 1.064 50 T CA -1.860 60.257 62.100 0.027 0.000 1.011 50 T CB 1.542 70.404 68.868 -0.010 0.000 1.152 50 T HN 0.324 nan 8.240 nan 0.000 0.510 51 P HA -0.026 nan 4.420 nan 0.000 0.223 51 P C 0.142 177.254 177.300 -0.313 0.000 1.140 51 P CA 1.035 63.771 63.100 -0.608 0.000 0.783 51 P CB 0.016 31.395 31.700 -0.536 0.000 0.759 52 E N -1.393 118.681 120.200 -0.210 0.000 3.167 52 E HA 0.113 4.464 4.350 0.001 0.000 0.210 52 E C -0.133 176.398 176.600 -0.114 0.000 1.004 52 E CA 0.084 56.397 56.400 -0.145 0.000 1.256 52 E CB -0.177 29.457 29.700 -0.109 0.000 1.193 52 E HN -0.020 nan 8.360 nan 0.000 0.448 53 D N -0.187 120.139 120.400 -0.124 0.000 2.540 53 D HA 0.217 4.858 4.640 0.001 0.000 0.229 53 D C -0.312 175.918 176.300 -0.118 0.000 1.250 53 D CA 0.183 54.127 54.000 -0.093 0.000 0.817 53 D CB 0.781 41.547 40.800 -0.058 0.000 1.060 53 D HN 0.166 nan 8.370 nan 0.000 0.508 54 L N 0.172 121.300 121.223 -0.158 0.000 2.327 54 L HA 0.722 5.063 4.340 0.001 0.000 0.258 54 L C -1.217 175.565 176.870 -0.147 0.000 1.024 54 L CA -1.358 53.369 54.840 -0.189 0.000 0.825 54 L CB 1.880 43.733 42.059 -0.344 0.000 1.386 54 L HN -0.270 nan 8.230 nan 0.000 0.417 55 L N -2.236 118.920 121.223 -0.112 0.000 2.612 55 L HA 0.536 4.877 4.340 0.001 0.000 0.256 55 L C -0.802 176.023 176.870 -0.075 0.000 0.949 55 L CA -0.796 53.989 54.840 -0.090 0.000 0.867 55 L CB 1.123 43.136 42.059 -0.078 0.000 1.417 55 L HN 0.370 nan 8.230 nan 0.000 0.414 56 E N 1.185 121.325 120.200 -0.100 0.000 2.404 56 E HA 0.516 4.867 4.350 0.001 0.000 0.261 56 E C -0.863 175.589 176.600 -0.248 0.000 1.074 56 E CA -0.110 56.203 56.400 -0.145 0.000 0.917 56 E CB 1.844 31.471 29.700 -0.122 0.000 0.965 56 E HN 0.540 nan 8.360 nan 0.000 0.433 57 V N 4.242 123.862 119.914 -0.490 0.000 2.614 57 V HA 0.169 4.290 4.120 0.001 0.000 0.281 57 V C -2.240 173.417 176.094 -0.729 0.000 1.031 57 V CA -1.438 60.461 62.300 -0.669 0.000 0.899 57 V CB 1.757 32.965 31.823 -1.026 0.000 1.037 57 V HN 0.562 nan 8.190 nan 0.000 0.456 58 P HA 0.226 nan 4.420 nan 0.000 0.272 58 P C 0.198 177.428 177.300 -0.116 0.000 1.240 58 P CA -0.198 62.781 63.100 -0.202 0.000 0.791 58 P CB 1.483 33.113 31.700 -0.117 0.000 0.978 59 L N 0.174 121.387 121.223 -0.018 0.000 2.591 59 L HA 0.076 4.416 4.340 0.001 0.000 0.228 59 L C 2.251 179.143 176.870 0.037 0.000 1.133 59 L CA 1.018 55.898 54.840 0.067 0.000 0.880 59 L CB -1.187 40.932 42.059 0.099 0.000 1.033 59 L HN 0.348 nan 8.230 nan 0.000 0.450 60 E N 0.395 120.596 120.200 0.002 0.000 2.001 60 E HA 0.047 4.398 4.350 0.001 0.000 0.193 60 E C 1.831 178.434 176.600 0.006 0.000 0.994 60 E CA 1.141 57.541 56.400 -0.000 0.000 0.815 60 E CB -0.179 29.511 29.700 -0.016 0.000 0.770 60 E HN 0.420 nan 8.360 nan 0.000 0.453 61 G N -0.218 108.580 108.800 -0.003 0.000 3.758 61 G HA2 -0.071 3.889 3.960 0.001 0.000 0.206 61 G HA3 -0.071 3.889 3.960 0.001 0.000 0.206 61 G C -2.223 172.674 174.900 -0.005 0.000 0.946 61 G CA -0.667 44.436 45.100 0.005 0.000 0.885 61 G HN 0.053 nan 8.290 nan 0.000 0.392 62 P HA 0.393 nan 4.420 nan 0.000 0.263 62 P C -0.224 177.055 177.300 -0.035 0.000 1.247 62 P CA 0.374 63.460 63.100 -0.023 0.000 0.876 62 P CB 0.323 32.006 31.700 -0.029 0.000 0.928 63 I N 6.611 127.169 120.570 -0.020 0.000 2.301 63 I HA 0.184 4.355 4.170 0.001 0.000 0.292 63 I C -1.298 174.805 176.117 -0.024 0.000 1.046 63 I CA -2.120 59.166 61.300 -0.022 0.000 1.282 63 I CB 0.845 38.853 38.000 0.012 0.000 1.409 63 I HN 0.211 nan 8.210 nan 0.000 0.484 64 P HA 0.034 nan 4.420 nan 0.000 0.268 64 P C -0.609 176.677 177.300 -0.022 0.000 1.208 64 P CA -0.178 62.900 63.100 -0.037 0.000 0.777 64 P CB 0.600 32.268 31.700 -0.054 0.000 0.875 65 E N -0.134 120.054 120.200 -0.020 0.000 2.318 65 E HA 0.436 4.787 4.350 0.001 0.000 0.265 65 E C 0.661 177.251 176.600 -0.017 0.000 1.069 65 E CA -0.544 55.848 56.400 -0.013 0.000 0.893 65 E CB 0.406 30.099 29.700 -0.011 0.000 1.076 65 E HN 0.696 nan 8.360 nan 0.000 0.414 66 G N 0.588 109.380 108.800 -0.013 0.000 2.234 66 G HA2 -0.280 3.681 3.960 0.001 0.000 0.235 66 G HA3 -0.280 3.681 3.960 0.001 0.000 0.235 66 G C 0.353 175.242 174.900 -0.019 0.000 0.997 66 G CA -0.083 45.006 45.100 -0.018 0.000 0.623 66 G HN 0.962 nan 8.290 nan 0.000 0.514 67 A N 0.546 123.360 122.820 -0.011 0.000 2.371 67 A HA 0.724 5.044 4.320 0.001 0.000 0.257 67 A C 1.080 178.666 177.584 0.002 0.000 1.089 67 A CA 1.195 53.231 52.037 -0.001 0.000 0.794 67 A CB 0.527 19.540 19.000 0.021 0.000 1.029 67 A HN 1.881 nan 8.150 nan 0.000 0.488 68 S N 1.179 116.870 115.700 -0.015 0.000 2.599 68 S HA -0.007 4.464 4.470 0.001 0.000 0.303 68 S C 1.339 175.946 174.600 0.012 0.000 1.267 68 S CA 0.057 58.243 58.200 -0.022 0.000 1.055 68 S CB 0.061 63.208 63.200 -0.088 0.000 0.790 68 S HN 0.842 nan 8.310 nan 0.000 0.500 69 V N 4.710 124.641 119.914 0.029 0.000 2.490 69 V HA -0.118 4.003 4.120 0.001 0.000 0.250 69 V C 2.145 178.272 176.094 0.056 0.000 1.061 69 V CA 2.184 64.511 62.300 0.045 0.000 1.064 69 V CB -0.783 31.073 31.823 0.054 0.000 0.670 69 V HN 0.905 nan 8.190 nan 0.000 0.461 70 E N -0.137 120.099 120.200 0.060 0.000 2.512 70 E HA -0.035 4.315 4.350 0.001 0.000 0.195 70 E C 2.055 178.699 176.600 0.074 0.000 1.083 70 E CA 0.331 56.778 56.400 0.079 0.000 0.873 70 E CB -0.072 29.703 29.700 0.125 0.000 0.897 70 E HN 0.467 nan 8.360 nan 0.000 0.514 71 S N 0.183 115.912 115.700 0.049 0.000 2.441 71 S HA -0.172 4.299 4.470 0.001 0.000 0.242 71 S C 1.949 176.687 174.600 0.231 0.000 1.018 71 S CA 0.712 58.987 58.200 0.125 0.000 0.988 71 S CB -0.069 63.246 63.200 0.191 0.000 0.778 71 S HN 0.165 nan 8.310 nan 0.000 0.498 72 V N 1.139 121.143 119.914 0.149 0.000 2.244 72 V HA -0.156 3.964 4.120 0.001 0.000 0.244 72 V C 2.306 178.461 176.094 0.101 0.000 1.042 72 V CA 1.668 64.046 62.300 0.131 0.000 1.006 72 V CB -0.908 30.959 31.823 0.073 0.000 0.641 72 V HN 0.391 nan 8.190 nan 0.000 0.446 73 V N -0.057 119.895 119.914 0.063 0.000 2.282 73 V HA -0.344 3.777 4.120 0.001 0.000 0.249 73 V C 2.335 178.386 176.094 -0.072 0.000 1.057 73 V CA 2.384 64.671 62.300 -0.021 0.000 1.032 73 V CB -1.212 30.599 31.823 -0.020 0.000 0.645 73 V HN 0.639 nan 8.190 nan 0.000 0.447 74 H N 0.222 119.164 119.070 -0.213 0.000 2.387 74 H HA -0.177 4.380 4.556 0.001 0.000 0.299 74 H C 2.637 177.665 175.328 -0.500 0.000 1.099 74 H CA 1.933 57.689 56.048 -0.486 0.000 1.315 74 H CB 0.057 29.396 29.762 -0.705 0.000 1.380 74 H HN 0.458 nan 8.280 nan 0.000 0.513 75 R N 1.425 121.944 120.500 0.032 0.000 2.066 75 R HA -0.147 4.193 4.340 0.001 0.000 0.232 75 R C 1.961 178.365 176.300 0.173 0.000 1.131 75 R CA 1.703 58.040 56.100 0.396 0.000 0.955 75 R CB -0.166 30.438 30.300 0.506 0.000 0.851 75 R HN 0.082 nan 8.270 nan 0.000 0.432 76 E N 0.425 120.654 120.200 0.049 0.000 2.209 76 E HA -0.104 4.247 4.350 0.001 0.000 0.196 76 E C 1.866 178.428 176.600 -0.063 0.000 0.993 76 E CA 1.150 57.546 56.400 -0.007 0.000 0.819 76 E CB -0.005 29.664 29.700 -0.051 0.000 0.745 76 E HN 0.276 nan 8.360 nan 0.000 0.477 77 V N -0.414 119.397 119.914 -0.171 0.000 2.379 77 V HA -0.222 3.899 4.120 0.001 0.000 0.245 77 V C 1.729 177.764 176.094 -0.098 0.000 1.044 77 V CA 1.681 63.840 62.300 -0.234 0.000 1.036 77 V CB -0.597 30.959 31.823 -0.444 0.000 0.664 77 V HN 0.384 nan 8.190 nan 0.000 0.453 78 Y N -0.132 120.162 120.300 -0.011 0.000 2.293 78 Y HA -0.169 4.382 4.550 0.001 0.000 0.291 78 Y C 2.740 178.673 175.900 0.056 0.000 1.137 78 Y CA 1.294 59.423 58.100 0.048 0.000 1.202 78 Y CB -0.001 38.542 38.460 0.139 0.000 0.990 78 Y HN 0.077 nan 8.280 nan 0.000 0.537 79 R N 0.679 121.303 120.500 0.207 0.000 2.275 79 R HA 0.003 4.343 4.340 0.001 0.000 0.199 79 R C 0.883 177.226 176.300 0.071 0.000 0.989 79 R CA 0.676 56.853 56.100 0.129 0.000 1.016 79 R CB 0.185 30.553 30.300 0.114 0.000 0.918 79 R HN 0.303 nan 8.270 nan 0.000 0.473 80 R N -1.722 118.806 120.500 0.046 0.000 2.539 80 R HA 0.225 4.566 4.340 0.001 0.000 0.342 80 R C -0.463 175.842 176.300 0.008 0.000 0.941 80 R CA -0.104 56.006 56.100 0.017 0.000 1.146 80 R CB 1.600 31.895 30.300 -0.008 0.000 1.541 80 R HN -0.090 nan 8.270 nan 0.000 0.525 81 T N -1.345 113.222 114.554 0.022 0.000 2.901 81 T HA 0.323 4.674 4.350 0.001 0.000 0.293 81 T C 0.931 175.662 174.700 0.051 0.000 1.084 81 T CA -0.395 61.713 62.100 0.013 0.000 1.008 81 T CB 1.964 70.815 68.868 -0.029 0.000 1.170 81 T HN 0.171 nan 8.240 nan 0.000 0.509 82 G N 0.858 109.681 108.800 0.037 0.000 2.471 82 G HA2 0.220 4.181 3.960 0.001 0.000 0.219 82 G HA3 0.220 4.181 3.960 0.001 0.000 0.219 82 G C 0.782 175.737 174.900 0.092 0.000 1.125 82 G CA 0.475 45.607 45.100 0.054 0.000 0.775 82 G HN 1.072 nan 8.290 nan 0.000 0.548 83 A N 0.248 123.124 122.820 0.093 0.000 2.615 83 A HA 0.120 4.440 4.320 0.001 0.000 0.240 83 A C 1.432 179.203 177.584 0.312 0.000 1.003 83 A CA 0.456 52.577 52.037 0.140 0.000 0.778 83 A CB 0.147 19.166 19.000 0.032 0.000 0.907 83 A HN 0.412 nan 8.150 nan 0.000 0.507 84 R N 1.124 121.777 120.500 0.256 0.000 2.404 84 R HA 0.401 4.742 4.340 0.001 0.000 0.237 84 R C 0.109 176.593 176.300 0.306 0.000 0.907 84 R CA 0.913 57.148 56.100 0.224 0.000 1.063 84 R CB 0.558 30.921 30.300 0.106 0.000 1.134 84 R HN 0.941 nan 8.270 nan 0.000 0.529 85 A N 1.242 124.254 122.820 0.320 0.000 2.540 85 A HA 0.578 4.898 4.320 0.001 0.000 0.297 85 A C -1.926 175.734 177.584 0.127 0.000 1.056 85 A CA -0.599 51.595 52.037 0.260 0.000 0.700 85 A CB 1.664 20.741 19.000 0.130 0.000 1.280 85 A HN 0.066 nan 8.150 nan 0.000 0.398 86 L N 1.963 123.243 121.223 0.096 0.000 2.408 86 L HA 0.818 5.159 4.340 0.001 0.000 0.268 86 L C -1.458 175.462 176.870 0.084 0.000 0.986 86 L CA -0.465 54.345 54.840 -0.051 0.000 0.820 86 L CB 2.261 44.077 42.059 -0.405 0.000 1.303 86 L HN 0.530 nan 8.230 nan 0.000 0.411 87 V N 4.321 124.273 119.914 0.065 0.000 2.419 87 V HA 0.344 4.464 4.120 0.001 0.000 0.287 87 V C -1.218 174.905 176.094 0.047 0.000 1.017 87 V CA -0.571 61.808 62.300 0.132 0.000 0.844 87 V CB 1.205 33.065 31.823 0.062 0.000 1.011 87 V HN 0.834 nan 8.190 nan 0.000 0.429 88 H N 4.191 123.203 119.070 -0.097 0.000 2.488 88 H HA 0.869 5.426 4.556 0.001 0.000 0.322 88 H C -0.236 174.909 175.328 -0.304 0.000 1.078 88 H CA 0.387 56.157 56.048 -0.462 0.000 1.260 88 H CB 1.576 30.954 29.762 -0.641 0.000 1.425 88 H HN 0.846 nan 8.280 nan 0.000 0.471 89 A N 3.714 126.094 122.820 -0.734 0.000 2.568 89 A HA 0.485 4.806 4.320 0.001 0.000 0.291 89 A C -1.628 175.510 177.584 -0.743 0.000 1.159 89 A CA -0.894 50.756 52.037 -0.644 0.000 0.679 89 A CB 1.016 19.900 19.000 -0.192 0.000 1.285 89 A HN 0.871 nan 8.150 nan 0.000 0.428 90 H N 0.914 119.877 119.070 -0.179 0.000 2.725 90 H HA 0.495 5.051 4.556 0.001 0.000 0.283 90 H C -2.661 172.642 175.328 -0.042 0.000 1.110 90 H CA -1.493 54.499 56.048 -0.092 0.000 1.289 90 H CB 0.856 30.580 29.762 -0.064 0.000 1.400 90 H HN 0.376 nan 8.280 nan 0.000 0.493 91 P HA 0.230 nan 4.420 nan 0.000 0.300 91 P C 0.406 177.739 177.300 0.054 0.000 1.356 91 P CA -0.582 62.541 63.100 0.038 0.000 0.823 91 P CB 2.050 33.758 31.700 0.013 0.000 0.934 92 R N 1.597 122.125 120.500 0.046 0.000 2.507 92 R HA -0.178 4.163 4.340 0.001 0.000 0.197 92 R C 2.042 178.372 176.300 0.049 0.000 0.952 92 R CA 2.450 58.577 56.100 0.046 0.000 0.778 92 R CB -1.538 28.779 30.300 0.028 0.000 0.719 92 R HN 0.180 nan 8.270 nan 0.000 0.447 93 V N 0.875 120.804 119.914 0.026 0.000 2.252 93 V HA -0.381 3.740 4.120 0.001 0.000 0.255 93 V C 2.397 178.509 176.094 0.029 0.000 1.071 93 V CA 2.272 64.577 62.300 0.010 0.000 1.050 93 V CB -1.204 30.589 31.823 -0.051 0.000 0.654 93 V HN 0.711 nan 8.190 nan 0.000 0.448 94 A N -0.282 122.552 122.820 0.023 0.000 1.849 94 A HA -0.221 4.100 4.320 0.001 0.000 0.217 94 A C 2.390 180.023 177.584 0.082 0.000 1.202 94 A CA 2.584 54.643 52.037 0.036 0.000 0.629 94 A CB -1.032 17.982 19.000 0.023 0.000 0.834 94 A HN 0.351 nan 8.150 nan 0.000 0.447 95 V N -0.022 119.952 119.914 0.101 0.000 2.380 95 V HA -0.319 3.802 4.120 0.001 0.000 0.251 95 V C 3.013 179.268 176.094 0.269 0.000 1.063 95 V CA 2.154 64.554 62.300 0.166 0.000 1.055 95 V CB -1.479 30.448 31.823 0.173 0.000 0.657 95 V HN 0.693 nan 8.190 nan 0.000 0.455 96 A N 0.204 123.144 122.820 0.199 0.000 1.842 96 A HA -0.224 4.097 4.320 0.001 0.000 0.217 96 A C 2.166 179.943 177.584 0.321 0.000 1.206 96 A CA 2.258 54.420 52.037 0.209 0.000 0.630 96 A CB -0.783 18.279 19.000 0.104 0.000 0.839 96 A HN 0.495 nan 8.150 nan 0.000 0.447 97 L N 0.226 121.577 121.223 0.212 0.000 2.129 97 L HA -0.192 4.149 4.340 0.001 0.000 0.212 97 L C 2.325 179.390 176.870 0.326 0.000 1.087 97 L CA 1.384 56.352 54.840 0.214 0.000 0.757 97 L CB -0.764 41.348 42.059 0.088 0.000 0.896 97 L HN 0.327 nan 8.230 nan 0.000 0.434 98 S N -0.290 115.555 115.700 0.243 0.000 2.609 98 S HA -0.124 4.346 4.470 0.001 0.000 0.250 98 S C 0.996 175.546 174.600 -0.084 0.000 0.974 98 S CA 0.892 59.142 58.200 0.083 0.000 0.962 98 S CB -0.508 62.688 63.200 -0.006 0.000 0.756 98 S HN 0.291 nan 8.310 nan 0.000 0.539 99 F N 0.317 120.327 119.950 0.099 0.000 2.639 99 F HA 0.271 4.799 4.527 0.001 0.000 0.300 99 F C 1.182 176.627 175.800 -0.591 0.000 1.109 99 F CA -0.091 57.773 58.000 -0.226 0.000 1.335 99 F CB 0.090 38.894 39.000 -0.327 0.000 1.014 99 F HN 0.237 nan 8.300 nan 0.000 0.537 100 H N -2.827 116.296 119.070 0.089 0.000 2.526 100 H HA 0.240 4.797 4.556 0.001 0.000 0.181 100 H C 0.263 175.603 175.328 0.019 0.000 0.885 100 H CA -0.506 55.579 56.048 0.061 0.000 0.889 100 H CB -0.143 29.664 29.762 0.075 0.000 1.050 100 H HN -0.181 nan 8.280 nan 0.000 0.465 101 L N 1.923 123.258 121.223 0.187 0.000 2.500 101 L HA 0.186 4.526 4.340 0.001 0.000 0.272 101 L C 0.476 177.358 176.870 0.020 0.000 1.149 101 L CA -0.017 54.871 54.840 0.079 0.000 0.897 101 L CB 0.823 42.919 42.059 0.063 0.000 1.178 101 L HN 0.188 nan 8.230 nan 0.000 0.473 102 S N 2.984 118.688 115.700 0.006 0.000 2.603 102 S HA 0.155 4.625 4.470 0.001 0.000 0.220 102 S C 0.440 175.019 174.600 -0.036 0.000 0.967 102 S CA 0.239 58.426 58.200 -0.022 0.000 0.920 102 S CB -0.070 63.120 63.200 -0.016 0.000 0.773 102 S HN 0.617 nan 8.310 nan 0.000 0.529 103 R N -0.407 120.080 120.500 -0.022 0.000 2.716 103 R HA 0.503 4.844 4.340 0.001 0.000 0.271 103 R C -2.131 174.160 176.300 -0.016 0.000 1.028 103 R CA -0.873 55.208 56.100 -0.032 0.000 0.883 103 R CB 1.027 31.312 30.300 -0.025 0.000 1.250 103 R HN 0.009 nan 8.270 nan 0.000 0.465 104 L N 1.945 123.157 121.223 -0.019 0.000 2.415 104 L HA 0.427 4.767 4.340 0.001 0.000 0.268 104 L C -0.912 175.951 176.870 -0.011 0.000 0.984 104 L CA -0.350 54.483 54.840 -0.012 0.000 0.853 104 L CB 1.343 43.398 42.059 -0.008 0.000 1.215 104 L HN 0.424 nan 8.230 nan 0.000 0.419 105 R N 5.032 125.521 120.500 -0.018 0.000 2.937 105 R HA 0.397 4.738 4.340 0.001 0.000 0.264 105 R C -2.383 173.895 176.300 -0.036 0.000 1.334 105 R CA -1.796 54.293 56.100 -0.019 0.000 1.516 105 R CB 0.078 30.366 30.300 -0.021 0.000 1.187 105 R HN 0.423 nan 8.270 nan 0.000 0.609 106 P HA -0.011 nan 4.420 nan 0.000 0.266 106 P C 0.789 178.059 177.300 -0.049 0.000 1.193 106 P CA 0.110 63.188 63.100 -0.038 0.000 0.770 106 P CB 0.828 32.521 31.700 -0.011 0.000 0.836 107 L N 0.209 121.389 121.223 -0.072 0.000 2.515 107 L HA 0.110 4.451 4.340 0.001 0.000 0.223 107 L C 0.385 177.232 176.870 -0.037 0.000 1.079 107 L CA 0.111 54.908 54.840 -0.071 0.000 0.857 107 L CB -0.242 41.738 42.059 -0.131 0.000 1.050 107 L HN 0.325 nan 8.230 nan 0.000 0.476 108 D N 0.663 121.047 120.400 -0.027 0.000 2.419 108 D HA -0.025 4.616 4.640 0.001 0.000 0.236 108 D C 0.960 177.254 176.300 -0.011 0.000 1.165 108 D CA 0.015 54.008 54.000 -0.011 0.000 0.882 108 D CB 1.468 42.268 40.800 -0.001 0.000 1.201 108 D HN -0.172 nan 8.370 nan 0.000 0.443 109 L N 1.625 122.839 121.223 -0.015 0.000 1.948 109 L HA -0.168 4.172 4.340 0.001 0.000 0.212 109 L C 2.043 178.898 176.870 -0.024 0.000 1.074 109 L CA 1.835 56.658 54.840 -0.028 0.000 0.753 109 L CB -0.697 41.335 42.059 -0.044 0.000 0.888 109 L HN 0.584 nan 8.230 nan 0.000 0.432 110 E N -1.072 119.117 120.200 -0.018 0.000 2.233 110 E HA -0.242 4.109 4.350 0.001 0.000 0.199 110 E C 1.806 178.451 176.600 0.074 0.000 1.004 110 E CA 1.070 57.474 56.400 0.006 0.000 0.819 110 E CB -0.388 29.359 29.700 0.079 0.000 0.738 110 E HN 0.677 nan 8.360 nan 0.000 0.478 111 G N -0.483 108.352 108.800 0.058 0.000 2.813 111 G HA2 -0.152 3.809 3.960 0.001 0.000 0.209 111 G HA3 -0.152 3.809 3.960 0.001 0.000 0.209 111 G C 1.156 176.084 174.900 0.048 0.000 1.150 111 G CA 0.064 45.206 45.100 0.071 0.000 0.785 111 G HN 0.263 nan 8.290 nan 0.000 0.535 112 Q N -1.021 118.793 119.800 0.023 0.000 2.394 112 Q HA 0.086 4.426 4.340 0.001 0.000 0.218 112 Q C 1.999 178.002 176.000 0.005 0.000 0.907 112 Q CA 0.378 56.188 55.803 0.012 0.000 0.919 112 Q CB 0.016 28.755 28.738 0.000 0.000 1.051 112 Q HN 0.586 nan 8.270 nan 0.000 0.538 113 H N 0.424 119.407 119.070 -0.144 0.000 2.256 113 H HA -0.165 4.391 4.556 0.001 0.000 0.299 113 H C 1.140 176.357 175.328 -0.185 0.000 1.071 113 H CA 2.006 57.908 56.048 -0.244 0.000 1.280 113 H CB -0.204 29.276 29.762 -0.471 0.000 1.370 113 H HN 0.123 nan 8.280 nan 0.000 0.490 114 Y N 0.519 120.721 120.300 -0.164 0.000 2.277 114 Y HA 0.042 4.592 4.550 0.001 0.000 0.258 114 Y C 1.481 177.317 175.900 -0.107 0.000 1.056 114 Y CA 0.586 58.565 58.100 -0.202 0.000 1.057 114 Y CB -0.841 37.573 38.460 -0.077 0.000 1.018 114 Y HN 0.042 nan 8.280 nan 0.000 0.471 115 L N 2.679 124.002 121.223 0.167 0.000 2.450 115 L HA -0.005 4.336 4.340 0.001 0.000 0.256 115 L C 1.037 177.943 176.870 0.061 0.000 1.374 115 L CA 0.243 55.139 54.840 0.093 0.000 1.210 115 L CB -0.519 41.591 42.059 0.084 0.000 1.394 115 L HN 0.347 nan 8.230 nan 0.000 0.438 116 K N 1.246 121.668 120.400 0.037 0.000 2.444 116 K HA -0.139 4.182 4.320 0.001 0.000 0.200 116 K C 0.563 177.191 176.600 0.046 0.000 1.045 116 K CA 0.932 57.232 56.287 0.022 0.000 0.934 116 K CB 0.007 32.506 32.500 -0.001 0.000 0.756 116 K HN 0.616 nan 8.250 nan 0.000 0.477 117 E N -0.963 119.281 120.200 0.074 0.000 2.356 117 E HA 0.045 4.396 4.350 0.001 0.000 0.279 117 E C -1.983 174.663 176.600 0.076 0.000 1.204 117 E CA -0.409 56.031 56.400 0.068 0.000 0.943 117 E CB 0.959 30.707 29.700 0.080 0.000 1.184 117 E HN -0.155 nan 8.360 nan 0.000 0.420 118 V N 3.299 123.217 119.914 0.006 0.000 2.531 118 V HA 0.566 4.687 4.120 0.001 0.000 0.301 118 V C -2.365 173.653 176.094 -0.126 0.000 1.034 118 V CA -1.289 60.983 62.300 -0.047 0.000 0.865 118 V CB 1.857 33.673 31.823 -0.013 0.000 0.995 118 V HN 0.429 nan 8.190 nan 0.000 0.424 119 P HA 0.442 nan 4.420 nan 0.000 0.296 119 P C -1.168 176.044 177.300 -0.146 0.000 1.306 119 P CA -0.435 62.514 63.100 -0.251 0.000 0.818 119 P CB 2.042 33.462 31.700 -0.468 0.000 0.969 120 V N 4.689 124.542 119.914 -0.102 0.000 2.417 120 V HA 0.411 4.532 4.120 0.001 0.000 0.291 120 V C 0.514 176.560 176.094 -0.080 0.000 1.024 120 V CA -0.661 61.594 62.300 -0.075 0.000 0.861 120 V CB 1.329 33.110 31.823 -0.069 0.000 0.985 120 V HN 0.406 nan 8.190 nan 0.000 0.436 121 L N 3.201 124.381 121.223 -0.071 0.000 2.334 121 L HA 0.855 5.196 4.340 0.001 0.000 0.270 121 L C 0.868 177.705 176.870 -0.056 0.000 1.018 121 L CA -0.584 54.215 54.840 -0.068 0.000 0.811 121 L CB 1.687 43.700 42.059 -0.076 0.000 1.271 121 L HN 0.770 nan 8.230 nan 0.000 0.443 122 A N 2.213 125.003 122.820 -0.049 0.000 2.251 122 A HA 0.627 4.948 4.320 0.001 0.000 0.277 122 A C -2.104 175.472 177.584 -0.014 0.000 1.313 122 A CA -0.149 51.867 52.037 -0.036 0.000 0.813 122 A CB -0.322 18.660 19.000 -0.029 0.000 1.210 122 A HN 0.730 nan 8.150 nan 0.000 0.509 123 P HA 0.298 nan 4.420 nan 0.000 0.422 123 P C -0.695 176.617 177.300 0.021 0.000 0.810 123 P CA 0.047 63.163 63.100 0.026 0.000 1.956 123 P CB 0.460 32.218 31.700 0.096 0.000 1.159 129 T N -2.941 111.605 114.554 -0.013 0.000 2.923 129 T HA 0.499 4.850 4.350 0.001 0.000 0.281 129 T C 0.606 175.297 174.700 -0.015 0.000 0.995 129 T CA -0.226 61.874 62.100 -0.000 0.000 0.985 129 T CB 0.890 69.765 68.868 0.012 0.000 1.114 129 T HN 0.001 nan 8.240 nan 0.000 0.548 130 E N 0.275 120.471 120.200 -0.007 0.000 2.501 130 E HA -0.065 4.286 4.350 0.001 0.000 0.203 130 E C 1.999 178.585 176.600 -0.023 0.000 1.072 130 E CA 1.332 57.725 56.400 -0.012 0.000 0.885 130 E CB -0.557 29.141 29.700 -0.003 0.000 0.813 130 E HN 0.904 nan 8.360 nan 0.000 0.556 131 E N 0.655 120.840 120.200 -0.025 0.000 2.057 131 E HA 0.231 4.581 4.350 0.001 0.000 0.191 131 E C 2.071 178.639 176.600 -0.054 0.000 0.959 131 E CA 0.770 57.151 56.400 -0.031 0.000 0.828 131 E CB -0.764 28.926 29.700 -0.017 0.000 0.800 131 E HN 0.216 nan 8.360 nan 0.000 0.460 132 A N 1.323 124.105 122.820 -0.063 0.000 1.865 132 A HA 0.190 4.511 4.320 0.001 0.000 0.217 132 A C 2.840 180.333 177.584 -0.152 0.000 1.191 132 A CA 3.002 54.978 52.037 -0.102 0.000 0.623 132 A CB -1.079 17.854 19.000 -0.113 0.000 0.826 132 A HN 1.129 nan 8.150 nan 0.000 0.444 133 A N -0.374 122.359 122.820 -0.144 0.000 1.882 133 A HA -0.244 4.077 4.320 0.001 0.000 0.220 133 A C 2.146 179.624 177.584 -0.177 0.000 1.253 133 A CA 2.192 54.124 52.037 -0.175 0.000 0.664 133 A CB -1.063 17.875 19.000 -0.103 0.000 0.838 133 A HN 0.688 nan 8.150 nan 0.000 0.460 134 L N -0.113 121.040 121.223 -0.116 0.000 1.978 134 L HA -0.228 4.113 4.340 0.001 0.000 0.218 134 L C 2.807 179.602 176.870 -0.124 0.000 1.075 134 L CA 2.733 57.513 54.840 -0.100 0.000 0.767 134 L CB -0.803 41.217 42.059 -0.064 0.000 0.890 134 L HN 0.472 nan 8.230 nan 0.000 0.434 135 S N -1.640 113.986 115.700 -0.123 0.000 2.420 135 S HA -0.171 4.300 4.470 0.001 0.000 0.237 135 S C 1.917 176.407 174.600 -0.183 0.000 1.023 135 S CA 1.455 59.578 58.200 -0.127 0.000 0.991 135 S CB -0.363 62.771 63.200 -0.111 0.000 0.792 135 S HN 0.306 nan 8.310 nan 0.000 0.488 136 V N 1.860 121.608 119.914 -0.275 0.000 2.358 136 V HA -0.072 4.049 4.120 0.001 0.000 0.246 136 V C 2.904 178.794 176.094 -0.341 0.000 1.047 136 V CA 1.602 63.645 62.300 -0.428 0.000 1.035 136 V CB -1.560 29.808 31.823 -0.759 0.000 0.658 136 V HN 0.603 nan 8.190 nan 0.000 0.452 137 A N 0.180 122.838 122.820 -0.269 0.000 1.865 137 A HA -0.271 4.050 4.320 0.001 0.000 0.217 137 A C 2.179 179.688 177.584 -0.125 0.000 1.191 137 A CA 2.077 53.999 52.037 -0.193 0.000 0.623 137 A CB -0.613 18.302 19.000 -0.141 0.000 0.826 137 A HN 0.606 nan 8.150 nan 0.000 0.444 138 E N -0.302 119.837 120.200 -0.101 0.000 2.118 138 E HA -0.128 4.223 4.350 0.001 0.000 0.195 138 E C 2.214 178.796 176.600 -0.030 0.000 0.992 138 E CA 1.038 57.403 56.400 -0.058 0.000 0.804 138 E CB -0.293 29.377 29.700 -0.051 0.000 0.741 138 E HN 0.637 nan 8.360 nan 0.000 0.458 139 A N 0.860 123.645 122.820 -0.057 0.000 1.930 139 A HA -0.087 4.234 4.320 0.001 0.000 0.217 139 A C 1.981 179.611 177.584 0.077 0.000 1.175 139 A CA 0.829 52.864 52.037 -0.002 0.000 0.627 139 A CB -0.342 18.594 19.000 -0.106 0.000 0.815 139 A HN 0.153 nan 8.150 nan 0.000 0.443 140 L N -0.792 120.414 121.223 -0.029 0.000 2.645 140 L HA 0.056 4.397 4.340 0.001 0.000 0.235 140 L C 2.215 179.075 176.870 -0.017 0.000 1.150 140 L CA 0.053 54.882 54.840 -0.018 0.000 0.911 140 L CB -0.249 41.752 42.059 -0.097 0.000 1.077 140 L HN 0.362 nan 8.230 nan 0.000 0.438 141 R N -0.251 120.242 120.500 -0.011 0.000 2.173 141 R HA -0.003 4.338 4.340 0.001 0.000 0.208 141 R C 1.272 177.535 176.300 -0.062 0.000 1.035 141 R CA 0.710 56.791 56.100 -0.030 0.000 1.004 141 R CB 0.239 30.523 30.300 -0.027 0.000 0.917 141 R HN 0.377 nan 8.270 nan 0.000 0.462 142 E N -1.049 119.095 120.200 -0.094 0.000 2.465 142 E HA 0.115 4.466 4.350 0.001 0.000 0.209 142 E C -0.244 176.016 176.600 -0.566 0.000 0.951 142 E CA 0.093 56.306 56.400 -0.312 0.000 0.997 142 E CB 0.688 30.167 29.700 -0.369 0.000 1.025 142 E HN 0.289 nan 8.360 nan 0.000 0.500 143 H N -0.696 118.354 119.070 -0.034 0.000 2.747 143 H HA 0.402 4.959 4.556 0.001 0.000 0.371 143 H C 0.460 175.771 175.328 -0.029 0.000 1.161 143 H CA -0.587 55.444 56.048 -0.028 0.000 1.167 143 H CB 1.601 31.347 29.762 -0.027 0.000 1.732 143 H HN -0.079 nan 8.280 nan 0.000 0.544 144 R N 0.486 121.036 120.500 0.083 0.000 2.246 144 R HA 0.319 4.660 4.340 0.001 0.000 0.199 144 R C 0.257 176.584 176.300 0.045 0.000 0.984 144 R CA 0.280 56.403 56.100 0.038 0.000 1.015 144 R CB 0.658 30.967 30.300 0.015 0.000 0.930 144 R HN 0.515 nan 8.270 nan 0.000 0.475 145 A N 0.437 123.302 122.820 0.074 0.000 2.594 145 A HA 0.658 4.979 4.320 0.001 0.000 0.291 145 A C -1.103 176.518 177.584 0.062 0.000 1.105 145 A CA -0.684 51.394 52.037 0.069 0.000 0.694 145 A CB 1.583 20.612 19.000 0.049 0.000 1.291 145 A HN 0.354 nan 8.150 nan 0.000 0.410 146 C N -0.169 119.182 119.300 0.086 0.000 3.283 146 C HA 0.730 5.190 4.460 0.001 0.000 0.359 146 C C -1.482 173.588 174.990 0.133 0.000 1.160 146 C CA -0.831 58.217 59.018 0.050 0.000 1.232 146 C CB -0.311 27.417 27.740 -0.020 0.000 1.571 146 C HN 0.958 nan 8.230 nan 0.000 0.522 147 L N 2.007 123.273 121.223 0.071 0.000 2.325 147 L HA 0.666 5.007 4.340 0.001 0.000 0.278 147 L C -0.380 176.542 176.870 0.087 0.000 1.023 147 L CA -0.703 54.192 54.840 0.092 0.000 0.811 147 L CB 1.647 43.729 42.059 0.037 0.000 1.249 147 L HN 0.763 nan 8.230 nan 0.000 0.431 148 L N 4.112 125.426 121.223 0.151 0.000 2.295 148 L HA 0.422 4.763 4.340 0.001 0.000 0.281 148 L C 0.244 177.179 176.870 0.108 0.000 1.018 148 L CA -0.717 54.210 54.840 0.146 0.000 0.841 148 L CB 1.074 43.285 42.059 0.253 0.000 1.218 148 L HN 0.648 nan 8.230 nan 0.000 0.424 149 R N 3.487 123.962 120.500 -0.042 0.000 2.478 149 R HA -0.149 4.192 4.340 0.001 0.000 0.277 149 R C 1.248 177.466 176.300 -0.136 0.000 0.913 149 R CA 1.627 57.581 56.100 -0.242 0.000 1.125 149 R CB 0.121 30.279 30.300 -0.237 0.000 0.863 149 R HN 0.966 nan 8.270 nan 0.000 0.426 150 G N 2.654 111.296 108.800 -0.263 0.000 2.746 150 G HA2 -0.413 3.548 3.960 0.001 0.000 0.236 150 G HA3 -0.413 3.548 3.960 0.001 0.000 0.236 150 G C 0.840 175.779 174.900 0.064 0.000 1.172 150 G CA 0.596 45.753 45.100 0.094 0.000 0.736 150 G HN 0.803 nan 8.290 nan 0.000 0.519 151 H N 0.868 120.024 119.070 0.144 0.000 3.342 151 H HA 0.401 4.957 4.556 0.001 0.000 0.313 151 H C 1.789 177.247 175.328 0.217 0.000 1.025 151 H CA 1.822 58.000 56.048 0.217 0.000 1.245 151 H CB -0.552 29.342 29.762 0.220 0.000 1.720 151 H HN 0.807 nan 8.280 nan 0.000 0.952 152 G N -1.104 107.884 108.800 0.313 0.000 2.894 152 G HA2 0.520 4.481 3.960 0.001 0.000 0.164 152 G HA3 0.520 4.481 3.960 0.001 0.000 0.164 152 G C -1.550 173.372 174.900 0.038 0.000 1.180 152 G CA 0.203 45.329 45.100 0.043 0.000 0.997 152 G HN 0.680 nan 8.290 nan 0.000 0.572 153 A N -0.885 121.867 122.820 -0.113 0.000 2.414 153 A HA 0.814 5.135 4.320 0.001 0.000 0.306 153 A C -1.885 175.616 177.584 -0.138 0.000 1.054 153 A CA -0.529 51.491 52.037 -0.029 0.000 0.724 153 A CB 1.212 20.200 19.000 -0.020 0.000 1.267 153 A HN 0.525 nan 8.150 nan 0.000 0.418 154 F N 1.167 121.144 119.950 0.044 0.000 2.426 154 F HA 0.634 5.162 4.527 0.001 0.000 0.348 154 F C 0.650 176.425 175.800 -0.042 0.000 1.124 154 F CA -0.218 57.772 58.000 -0.017 0.000 1.008 154 F CB 2.209 41.134 39.000 -0.124 0.000 1.139 154 F HN 0.704 nan 8.300 nan 0.000 0.452 155 A N 3.381 126.256 122.820 0.091 0.000 2.318 155 A HA 0.798 5.119 4.320 0.001 0.000 0.324 155 A C -1.006 176.587 177.584 0.015 0.000 1.170 155 A CA -0.691 51.368 52.037 0.037 0.000 0.810 155 A CB 0.929 19.933 19.000 0.007 0.000 1.198 155 A HN 0.522 nan 8.150 nan 0.000 0.484 156 V N 1.623 121.537 119.914 0.001 0.000 2.539 156 V HA 0.689 4.810 4.120 0.001 0.000 0.292 156 V C 0.857 176.946 176.094 -0.008 0.000 1.045 156 V CA 0.020 62.314 62.300 -0.009 0.000 0.945 156 V CB 1.711 33.528 31.823 -0.011 0.000 0.993 156 V HN 1.106 nan 8.190 nan 0.000 0.464 157 G N 3.219 112.029 108.800 0.017 0.000 2.544 157 G HA2 0.598 4.559 3.960 0.001 0.000 0.313 157 G HA3 0.598 4.559 3.960 0.001 0.000 0.313 157 G C -0.147 174.779 174.900 0.042 0.000 1.316 157 G CA -0.426 44.684 45.100 0.018 0.000 0.944 157 G HN 0.680 nan 8.290 nan 0.000 0.489 158 L N 1.223 122.460 121.223 0.024 0.000 2.766 158 L HA 0.298 4.639 4.340 0.001 0.000 0.242 158 L C 1.257 178.147 176.870 0.032 0.000 1.136 158 L CA -0.106 54.755 54.840 0.034 0.000 0.933 158 L CB 0.177 42.249 42.059 0.021 0.000 1.241 158 L HN 0.331 nan 8.230 nan 0.000 0.522 159 K N 1.308 121.723 120.400 0.026 0.000 2.326 159 K HA -0.027 4.293 4.320 0.001 0.000 0.275 159 K C 1.106 177.725 176.600 0.031 0.000 1.018 159 K CA 0.025 56.327 56.287 0.025 0.000 0.962 159 K CB 1.175 33.685 32.500 0.016 0.000 0.953 159 K HN 0.041 nan 8.250 nan 0.000 0.475 160 E N 2.432 122.648 120.200 0.028 0.000 2.045 160 E HA -0.229 4.122 4.350 0.001 0.000 0.212 160 E C -0.120 176.500 176.600 0.033 0.000 1.039 160 E CA 1.385 57.801 56.400 0.028 0.000 0.860 160 E CB -0.009 29.706 29.700 0.024 0.000 0.776 160 E HN 0.676 nan 8.360 nan 0.000 0.467 161 A N 1.874 124.714 122.820 0.032 0.000 2.484 161 A HA 0.074 4.395 4.320 0.001 0.000 0.268 161 A C -1.491 176.121 177.584 0.047 0.000 1.114 161 A CA -0.920 51.141 52.037 0.039 0.000 0.780 161 A CB 0.169 19.190 19.000 0.034 0.000 1.061 161 A HN 0.272 nan 8.150 nan 0.000 0.505 162 P HA -0.329 nan 4.420 nan 0.000 0.216 162 P C 1.131 178.468 177.300 0.062 0.000 1.167 162 P CA 2.134 65.285 63.100 0.085 0.000 0.914 162 P CB -0.034 31.744 31.700 0.129 0.000 0.793 163 E N 0.688 120.929 120.200 0.068 0.000 2.086 163 E HA -0.257 4.094 4.350 0.001 0.000 0.205 163 E C 2.005 178.607 176.600 0.003 0.000 1.027 163 E CA 1.331 57.753 56.400 0.038 0.000 0.830 163 E CB -1.042 28.690 29.700 0.054 0.000 0.751 163 E HN 0.383 nan 8.360 nan 0.000 0.456 164 E N 1.145 121.354 120.200 0.014 0.000 2.028 164 E HA -0.160 4.191 4.350 0.001 0.000 0.191 164 E C 2.333 178.930 176.600 -0.005 0.000 0.988 164 E CA 0.899 57.301 56.400 0.003 0.000 0.799 164 E CB -0.282 29.424 29.700 0.010 0.000 0.755 164 E HN 0.401 nan 8.360 nan 0.000 0.447 165 A N 1.545 124.372 122.820 0.011 0.000 1.940 165 A HA -0.237 4.084 4.320 0.001 0.000 0.221 165 A C 2.181 179.766 177.584 0.000 0.000 1.190 165 A CA 1.552 53.599 52.037 0.017 0.000 0.647 165 A CB -0.602 18.428 19.000 0.049 0.000 0.821 165 A HN 0.223 nan 8.150 nan 0.000 0.457 166 L N -0.789 120.419 121.223 -0.025 0.000 2.109 166 L HA 0.056 4.397 4.340 0.001 0.000 0.207 166 L C 2.243 179.076 176.870 -0.063 0.000 1.086 166 L CA 1.388 56.178 54.840 -0.084 0.000 0.760 166 L CB -0.524 41.398 42.059 -0.228 0.000 0.910 166 L HN 0.405 nan 8.230 nan 0.000 0.437 167 L N -0.545 120.657 121.223 -0.034 0.000 2.131 167 L HA -0.216 4.125 4.340 0.001 0.000 0.210 167 L C 2.532 179.377 176.870 -0.042 0.000 1.092 167 L CA 1.516 56.372 54.840 0.027 0.000 0.759 167 L CB -0.336 41.727 42.059 0.008 0.000 0.903 167 L HN 0.471 nan 8.230 nan 0.000 0.435 168 E N 0.164 120.325 120.200 -0.064 0.000 2.028 168 E HA -0.225 4.125 4.350 0.001 0.000 0.191 168 E C 2.211 178.737 176.600 -0.124 0.000 0.988 168 E CA 1.130 57.462 56.400 -0.114 0.000 0.799 168 E CB 0.015 29.669 29.700 -0.076 0.000 0.755 168 E HN 0.439 nan 8.360 nan 0.000 0.447 169 A N 1.008 123.792 122.820 -0.060 0.000 1.883 169 A HA -0.231 4.090 4.320 0.001 0.000 0.217 169 A C 2.140 179.712 177.584 -0.020 0.000 1.186 169 A CA 1.656 53.669 52.037 -0.039 0.000 0.624 169 A CB -1.283 17.714 19.000 -0.005 0.000 0.822 169 A HN 0.667 nan 8.150 nan 0.000 0.444 170 Y N 0.470 120.670 120.300 -0.166 0.000 2.040 170 Y HA -0.248 4.303 4.550 0.001 0.000 0.275 170 Y C 2.451 178.261 175.900 -0.150 0.000 1.171 170 Y CA 1.529 59.518 58.100 -0.185 0.000 1.123 170 Y CB -0.693 37.628 38.460 -0.231 0.000 0.963 170 Y HN 0.288 nan 8.280 nan 0.000 0.493 171 G N 1.077 109.623 108.800 -0.422 0.000 2.469 171 G HA2 -0.269 3.692 3.960 0.001 0.000 0.220 171 G HA3 -0.269 3.692 3.960 0.001 0.000 0.220 171 G C 1.541 176.234 174.900 -0.344 0.000 1.136 171 G CA 1.338 46.124 45.100 -0.522 0.000 0.759 171 G HN 0.482 nan 8.290 nan 0.000 0.562 172 L N -0.768 120.295 121.223 -0.267 0.000 2.217 172 L HA 0.068 4.409 4.340 0.001 0.000 0.211 172 L C 2.731 179.539 176.870 -0.103 0.000 1.107 172 L CA 0.937 55.648 54.840 -0.214 0.000 0.783 172 L CB -0.362 41.586 42.059 -0.185 0.000 0.919 172 L HN 0.291 nan 8.230 nan 0.000 0.442 173 M N -0.112 119.448 119.600 -0.067 0.000 2.123 173 M HA -0.119 4.362 4.480 0.001 0.000 0.263 173 M C 2.221 178.510 176.300 -0.018 0.000 1.069 173 M CA 1.913 57.202 55.300 -0.018 0.000 1.133 173 M CB -0.511 32.100 32.600 0.019 0.000 1.356 173 M HN -0.053 nan 8.290 nan 0.000 0.415 174 T N 0.178 114.709 114.554 -0.038 0.000 2.665 174 T HA -0.178 4.173 4.350 0.001 0.000 0.268 174 T C 1.682 176.353 174.700 -0.049 0.000 1.035 174 T CA 2.230 64.303 62.100 -0.044 0.000 1.151 174 T CB -0.538 68.228 68.868 -0.170 0.000 0.862 174 T HN 0.506 nan 8.240 nan 0.000 0.438 175 T N 2.192 116.702 114.554 -0.073 0.000 2.684 175 T HA -0.097 4.254 4.350 0.001 0.000 0.267 175 T C 1.843 176.543 174.700 -0.000 0.000 1.036 175 T CA 1.112 63.197 62.100 -0.025 0.000 1.148 175 T CB -0.522 68.340 68.868 -0.011 0.000 0.863 175 T HN 0.141 nan 8.240 nan 0.000 0.436 176 L N 1.498 122.717 121.223 -0.005 0.000 2.043 176 L HA -0.119 4.222 4.340 0.001 0.000 0.212 176 L C 2.329 179.196 176.870 -0.006 0.000 1.075 176 L CA 1.874 56.716 54.840 0.003 0.000 0.752 176 L CB -0.709 41.353 42.059 0.004 0.000 0.891 176 L HN 0.165 nan 8.230 nan 0.000 0.432 177 E N -0.133 120.062 120.200 -0.009 0.000 2.001 177 E HA -0.308 4.043 4.350 0.001 0.000 0.195 177 E C 2.057 178.640 176.600 -0.028 0.000 1.002 177 E CA 1.509 57.900 56.400 -0.015 0.000 0.819 177 E CB -0.381 29.317 29.700 -0.004 0.000 0.769 177 E HN 0.674 nan 8.360 nan 0.000 0.454 178 E N 0.172 120.363 120.200 -0.016 0.000 2.236 178 E HA -0.235 4.116 4.350 0.001 0.000 0.205 178 E C 1.892 178.475 176.600 -0.029 0.000 1.028 178 E CA 1.662 58.055 56.400 -0.012 0.000 0.827 178 E CB 0.080 29.782 29.700 0.003 0.000 0.735 178 E HN 0.021 nan 8.360 nan 0.000 0.470 179 S N -0.262 115.422 115.700 -0.028 0.000 2.371 179 S HA 0.092 4.563 4.470 0.001 0.000 0.219 179 S C 2.008 176.565 174.600 -0.071 0.000 1.040 179 S CA 0.529 58.706 58.200 -0.037 0.000 0.958 179 S CB -0.072 63.120 63.200 -0.013 0.000 0.860 179 S HN 0.495 nan 8.310 nan 0.000 0.487 180 A N 1.819 124.603 122.820 -0.061 0.000 1.958 180 A HA -0.263 4.058 4.320 0.001 0.000 0.221 180 A C 2.065 179.561 177.584 -0.146 0.000 1.178 180 A CA 1.765 53.759 52.037 -0.071 0.000 0.642 180 A CB -0.727 18.250 19.000 -0.039 0.000 0.816 180 A HN 0.575 nan 8.150 nan 0.000 0.453 181 Q N -0.800 118.877 119.800 -0.206 0.000 2.046 181 Q HA -0.061 4.280 4.340 0.001 0.000 0.200 181 Q C 2.070 177.697 176.000 -0.621 0.000 0.975 181 Q CA 1.467 56.993 55.803 -0.461 0.000 0.836 181 Q CB -0.265 28.244 28.738 -0.381 0.000 0.896 181 Q HN 0.754 nan 8.270 nan 0.000 0.428 182 I N 0.519 120.915 120.570 -0.291 0.000 2.546 182 I HA -0.208 3.963 4.170 0.001 0.000 0.255 182 I C 1.532 177.603 176.117 -0.077 0.000 1.163 182 I CA 0.472 61.691 61.300 -0.134 0.000 1.457 182 I CB -0.090 37.894 38.000 -0.027 0.000 1.092 182 I HN 0.199 nan 8.210 nan 0.000 0.434 183 L N -0.098 121.058 121.223 -0.112 0.000 2.275 183 L HA -0.139 4.202 4.340 0.001 0.000 0.215 183 L C 2.134 178.981 176.870 -0.039 0.000 1.119 183 L CA 1.402 56.187 54.840 -0.091 0.000 0.790 183 L CB -1.278 40.730 42.059 -0.085 0.000 0.919 183 L HN 0.245 nan 8.230 nan 0.000 0.443 184 L N -0.958 120.199 121.223 -0.109 0.000 2.004 184 L HA -0.122 4.219 4.340 0.001 0.000 0.205 184 L C 2.503 179.437 176.870 0.107 0.000 1.089 184 L CA 1.488 56.286 54.840 -0.071 0.000 0.756 184 L CB -1.003 40.914 42.059 -0.236 0.000 0.900 184 L HN 0.203 nan 8.230 nan 0.000 0.440 185 Y N -0.610 119.753 120.300 0.107 0.000 2.062 185 Y HA -0.404 4.146 4.550 0.001 0.000 0.276 185 Y C 2.864 178.876 175.900 0.186 0.000 1.189 185 Y CA 1.399 59.577 58.100 0.129 0.000 1.130 185 Y CB -0.926 37.597 38.460 0.105 0.000 0.959 185 Y HN 0.518 nan 8.280 nan 0.000 0.499 186 H N 1.387 120.588 119.070 0.219 0.000 2.289 186 H HA -0.224 4.333 4.556 0.001 0.000 0.296 186 H C 2.338 177.764 175.328 0.165 0.000 1.091 186 H CA 2.203 58.344 56.048 0.154 0.000 1.274 186 H CB -0.261 29.544 29.762 0.072 0.000 1.364 186 H HN 0.164 nan 8.280 nan 0.000 0.490 187 R N 0.737 121.500 120.500 0.438 0.000 2.105 187 R HA -0.066 4.275 4.340 0.001 0.000 0.239 187 R C 2.909 179.318 176.300 0.182 0.000 1.135 187 R CA 1.437 57.715 56.100 0.296 0.000 0.967 187 R CB -0.784 29.613 30.300 0.162 0.000 0.861 187 R HN 0.435 nan 8.270 nan 0.000 0.442 188 L N -1.159 120.184 121.223 0.199 0.000 1.973 188 L HA -0.197 4.144 4.340 0.001 0.000 0.208 188 L C 2.381 179.333 176.870 0.136 0.000 1.073 188 L CA 1.603 56.537 54.840 0.156 0.000 0.746 188 L CB -0.882 41.295 42.059 0.197 0.000 0.891 188 L HN 0.391 nan 8.230 nan 0.000 0.433 189 W N 1.575 122.881 121.300 0.010 0.000 2.277 189 W HA -0.362 4.298 4.660 0.001 0.000 0.330 189 W C 2.526 179.008 176.519 -0.061 0.000 1.263 189 W CA 2.436 59.760 57.345 -0.036 0.000 1.211 189 W CB -0.768 28.657 29.460 -0.058 0.000 1.167 189 W HN 0.332 nan 8.180 nan 0.000 0.459 190 Q N 0.699 120.668 119.800 0.282 0.000 2.181 190 Q HA -0.031 4.310 4.340 0.001 0.000 0.205 190 Q C 1.546 177.561 176.000 0.024 0.000 0.980 190 Q CA 1.563 57.447 55.803 0.135 0.000 0.862 190 Q CB -0.894 27.873 28.738 0.048 0.000 0.905 190 Q HN 0.183 nan 8.270 nan 0.000 0.429 191 G N 0.000 108.821 108.800 0.036 0.000 5.446 191 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 191 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 191 G CA 0.000 45.111 45.100 0.019 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925