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 1ywd_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 c N 1.157 119.736 118.600 -0.035 0.000 2.534 2 c HA 0.682 5.252 4.570 0.001 0.000 0.385 2 c C 1.884 175.996 174.090 0.036 0.000 1.264 2 c CA 0.613 56.942 56.329 -0.001 0.000 2.342 2 c CB 0.705 43.225 42.510 0.016 0.000 2.564 2 c HN 1.145 nan 8.230 nan 0.000 0.603 3 T N -2.230 112.352 114.554 0.046 0.000 3.087 3 T HA 0.187 4.538 4.350 0.001 0.000 0.283 3 T C 0.019 174.740 174.700 0.034 0.000 0.956 3 T CA -0.085 62.039 62.100 0.040 0.000 0.894 3 T CB 0.099 68.989 68.868 0.035 0.000 1.160 3 T HN 0.540 nan 8.240 nan 0.000 0.532 4 K N 2.770 123.186 120.400 0.027 0.000 2.221 4 K HA 0.475 4.796 4.320 0.001 0.000 0.258 4 K C -1.091 175.416 176.600 -0.156 0.000 0.944 4 K CA -0.644 55.614 56.287 -0.048 0.000 0.823 4 K CB 1.614 34.084 32.500 -0.049 0.000 1.113 4 K HN 0.087 nan 8.250 nan 0.000 0.431 5 N N 1.800 120.429 118.700 -0.118 0.000 2.645 5 N HA 0.169 4.910 4.740 0.001 0.000 0.233 5 N C -0.999 174.412 175.510 -0.164 0.000 1.058 5 N CA -0.279 52.692 53.050 -0.131 0.000 0.942 5 N CB 0.447 38.898 38.487 -0.060 0.000 1.210 5 N HN 0.604 nan 8.380 nan 0.000 0.512 6 A N 3.830 126.468 122.820 -0.304 0.000 2.477 6 A HA 0.323 4.644 4.320 0.001 0.000 0.246 6 A C 0.208 177.723 177.584 -0.116 0.000 1.078 6 A CA -0.258 51.649 52.037 -0.218 0.000 0.770 6 A CB 0.105 18.907 19.000 -0.330 0.000 1.011 6 A HN 0.595 nan 8.150 nan 0.000 0.494 7 I N 2.019 122.552 120.570 -0.060 0.000 2.342 7 I HA 0.354 4.525 4.170 0.001 0.000 0.291 7 I C 1.029 177.111 176.117 -0.058 0.000 1.010 7 I CA -0.261 61.009 61.300 -0.051 0.000 1.308 7 I CB 0.514 38.500 38.000 -0.024 0.000 1.400 7 I HN 0.736 nan 8.210 nan 0.000 0.488 8 A N 6.219 128.987 122.820 -0.086 0.000 2.425 8 A HA 0.117 4.438 4.320 0.001 0.000 0.242 8 A C 0.514 178.066 177.584 -0.053 0.000 1.077 8 A CA -0.294 51.669 52.037 -0.124 0.000 0.781 8 A CB 0.143 19.040 19.000 -0.172 0.000 1.020 8 A HN 0.792 nan 8.150 nan 0.000 0.494 9 Q N 0.810 120.580 119.800 -0.051 0.000 2.283 9 Q HA 0.036 4.377 4.340 0.001 0.000 0.301 9 Q C -0.361 175.693 176.000 0.091 0.000 1.063 9 Q CA 0.449 56.283 55.803 0.052 0.000 0.952 9 Q CB 0.191 28.982 28.738 0.088 0.000 1.166 9 Q HN 0.710 nan 8.270 nan 0.000 0.381 10 T N 3.552 118.158 114.554 0.086 0.000 2.867 10 T HA 0.242 4.592 4.350 0.001 0.000 0.297 10 T C 0.887 175.652 174.700 0.108 0.000 0.989 10 T CA 0.825 62.976 62.100 0.085 0.000 1.159 10 T CB 0.340 69.248 68.868 0.067 0.000 0.928 10 T HN 0.938 nan 8.240 nan 0.000 0.538 11 G N 3.214 112.082 108.800 0.114 0.000 2.143 11 G HA2 -0.260 3.700 3.960 0.001 0.000 0.248 11 G HA3 -0.260 3.700 3.960 0.001 0.000 0.248 11 G C 0.105 175.086 174.900 0.136 0.000 0.991 11 G CA -0.261 44.901 45.100 0.104 0.000 0.689 11 G HN 0.784 nan 8.290 nan 0.000 0.522 12 F N 1.569 121.538 119.950 0.032 0.000 2.623 12 F HA 0.303 4.831 4.527 0.002 0.000 0.386 12 F C 0.523 176.374 175.800 0.085 0.000 1.068 12 F CA -0.364 57.661 58.000 0.042 0.000 1.265 12 F CB 0.536 39.566 39.000 0.050 0.000 1.026 12 F HN 0.141 nan 8.300 nan 0.000 0.568 13 N N 6.323 124.665 118.700 -0.596 0.000 2.678 13 N HA 0.064 4.805 4.740 0.001 0.000 0.231 13 N C 0.777 175.836 175.510 -0.751 0.000 1.038 13 N CA -0.270 52.507 53.050 -0.454 0.000 0.932 13 N CB 0.640 39.013 38.487 -0.190 0.000 1.176 13 N HN 0.822 nan 8.380 nan 0.000 0.511 14 K N 1.990 122.035 120.400 -0.592 0.000 2.057 14 K HA -0.103 4.217 4.320 0.001 0.000 0.207 14 K C 0.250 176.938 176.600 0.148 0.000 1.049 14 K CA 1.126 57.316 56.287 -0.162 0.000 0.931 14 K CB 0.121 32.750 32.500 0.214 0.000 0.714 14 K HN 0.169 nan 8.250 nan 0.000 0.440 15 D N 1.284 121.717 120.400 0.055 0.000 2.178 15 D HA -0.075 4.565 4.640 0.001 0.000 0.202 15 D C 1.753 178.109 176.300 0.093 0.000 0.974 15 D CA 1.067 55.126 54.000 0.097 0.000 0.841 15 D CB 0.019 40.845 40.800 0.044 0.000 0.953 15 D HN 0.309 nan 8.370 nan 0.000 0.478 16 K N -0.457 119.967 120.400 0.040 0.000 2.057 16 K HA -0.141 4.179 4.320 0.001 0.000 0.206 16 K C 2.127 178.794 176.600 0.112 0.000 1.050 16 K CA 0.629 56.944 56.287 0.046 0.000 0.935 16 K CB -0.155 32.356 32.500 0.019 0.000 0.715 16 K HN 0.193 nan 8.250 nan 0.000 0.439 17 Y N 0.243 120.574 120.300 0.053 0.000 2.184 17 Y HA -0.114 4.438 4.550 0.002 0.000 0.290 17 Y C 0.712 176.649 175.900 0.062 0.000 1.129 17 Y CA 1.278 59.474 58.100 0.160 0.000 1.144 17 Y CB 0.114 38.666 38.460 0.154 0.000 0.995 17 Y HN -0.143 nan 8.280 nan 0.000 0.513 18 F N 2.149 122.281 119.950 0.303 0.000 2.733 18 F HA 0.142 4.669 4.527 0.001 0.000 0.344 18 F C 0.806 176.637 175.800 0.052 0.000 1.179 18 F CA -0.365 57.739 58.000 0.172 0.000 1.316 18 F CB -0.547 38.555 39.000 0.169 0.000 1.577 18 F HN 0.252 nan 8.300 nan 0.000 0.591 19 N N -0.205 118.545 118.700 0.082 0.000 2.236 19 N HA 0.167 4.908 4.740 0.001 0.000 0.196 19 N C 1.465 176.961 175.510 -0.024 0.000 1.114 19 N CA 0.626 53.687 53.050 0.018 0.000 0.859 19 N CB 0.494 38.959 38.487 -0.037 0.000 0.982 19 N HN 0.424 nan 8.380 nan 0.000 0.493 20 G N -0.229 108.556 108.800 -0.024 0.000 2.175 20 G HA2 -0.276 3.684 3.960 0.001 0.000 0.244 20 G HA3 -0.276 3.684 3.960 0.001 0.000 0.244 20 G C -0.334 174.499 174.900 -0.112 0.000 0.982 20 G CA 0.284 45.358 45.100 -0.042 0.000 0.641 20 G HN 0.613 nan 8.290 nan 0.000 0.527 21 D N -0.274 120.006 120.400 -0.200 0.000 2.423 21 D HA 0.573 5.214 4.640 0.001 0.000 0.255 21 D C 0.717 176.796 176.300 -0.370 0.000 1.174 21 D CA -0.286 53.541 54.000 -0.287 0.000 1.008 21 D CB 1.435 42.019 40.800 -0.360 0.000 1.101 21 D HN 0.195 nan 8.370 nan 0.000 0.516 22 V N 1.355 121.023 119.914 -0.409 0.000 2.539 22 V HA 0.337 4.457 4.120 0.001 0.000 0.292 22 V C -0.538 175.186 176.094 -0.617 0.000 1.045 22 V CA -0.457 61.569 62.300 -0.457 0.000 0.945 22 V CB 1.156 32.691 31.823 -0.481 0.000 0.993 22 V HN 0.473 nan 8.190 nan 0.000 0.464 23 W N 2.958 124.017 121.300 -0.403 0.000 2.587 23 W HA 0.612 5.273 4.660 0.002 0.000 0.324 23 W C -0.882 175.387 176.519 -0.417 0.000 1.040 23 W CA -0.521 56.648 57.345 -0.293 0.000 1.222 23 W CB 1.256 30.622 29.460 -0.157 0.000 1.381 23 W HN 0.454 nan 8.180 nan 0.000 0.483 24 Y N 1.979 122.359 120.300 0.132 0.000 2.330 24 Y HA 0.413 4.964 4.550 0.001 0.000 0.336 24 Y C 0.428 176.390 175.900 0.103 0.000 1.036 24 Y CA -1.128 56.955 58.100 -0.029 0.000 1.125 24 Y CB 0.758 39.077 38.460 -0.235 0.000 1.194 24 Y HN -0.024 nan 8.280 nan 0.000 0.469 25 V N 3.267 123.326 119.914 0.242 0.000 2.479 25 V HA 0.000 4.121 4.120 0.001 0.000 0.281 25 V C 0.901 177.169 176.094 0.289 0.000 1.031 25 V CA 0.739 63.193 62.300 0.256 0.000 1.038 25 V CB 0.622 32.574 31.823 0.216 0.000 0.981 25 V HN 1.088 nan 8.190 nan 0.000 0.478 26 T N 0.348 115.072 114.554 0.283 0.000 3.023 26 T HA 0.214 4.564 4.350 0.001 0.000 0.249 26 T C 0.161 175.033 174.700 0.286 0.000 1.050 26 T CA 0.105 62.361 62.100 0.261 0.000 1.088 26 T CB 0.200 69.197 68.868 0.215 0.000 0.946 26 T HN 0.641 nan 8.240 nan 0.000 0.480 27 D N 0.015 120.623 120.400 0.347 0.000 2.736 27 D HA 0.564 5.204 4.640 0.001 0.000 0.223 27 D C -1.582 175.031 176.300 0.522 0.000 1.231 27 D CA -0.827 53.382 54.000 0.349 0.000 0.818 27 D CB 1.691 42.681 40.800 0.317 0.000 1.587 27 D HN 0.486 nan 8.370 nan 0.000 0.463 28 Y N -0.211 120.269 120.300 0.300 0.000 2.597 28 Y HA 0.793 5.344 4.550 0.001 0.000 0.340 28 Y C -2.161 173.585 175.900 -0.256 0.000 1.097 28 Y CA -1.519 56.661 58.100 0.133 0.000 1.037 28 Y CB 1.155 39.650 38.460 0.057 0.000 1.305 28 Y HN 0.365 nan 8.280 nan 0.000 0.463 29 L N 3.292 124.274 121.223 -0.402 0.000 2.406 29 L HA 0.485 4.825 4.340 0.001 0.000 0.270 29 L C -1.580 175.219 176.870 -0.120 0.000 0.982 29 L CA -0.310 54.187 54.840 -0.572 0.000 0.843 29 L CB 1.272 42.594 42.059 -1.227 0.000 1.225 29 L HN 0.822 nan 8.230 nan 0.000 0.412 30 D N 4.194 124.578 120.400 -0.026 0.000 2.274 30 D HA 0.239 4.880 4.640 0.001 0.000 0.239 30 D C 0.885 177.168 176.300 -0.029 0.000 1.104 30 D CA -0.161 53.837 54.000 -0.004 0.000 0.840 30 D CB 1.309 42.134 40.800 0.043 0.000 1.100 30 D HN 0.628 nan 8.370 nan 0.000 0.477 31 L N 2.470 123.683 121.223 -0.015 0.000 2.465 31 L HA 0.059 4.399 4.340 0.001 0.000 0.224 31 L C 0.883 177.744 176.870 -0.015 0.000 1.145 31 L CA 0.734 55.576 54.840 0.003 0.000 0.834 31 L CB 0.070 42.157 42.059 0.046 0.000 0.944 31 L HN 0.433 nan 8.230 nan 0.000 0.451 32 E N -0.051 120.130 120.200 -0.031 0.000 4.052 32 E HA 0.210 4.561 4.350 0.001 0.000 0.219 32 E C -2.283 174.295 176.600 -0.036 0.000 1.166 32 E CA -1.587 54.793 56.400 -0.033 0.000 1.338 32 E CB 0.990 30.665 29.700 -0.042 0.000 1.212 32 E HN 0.092 nan 8.360 nan 0.000 0.432 33 P HA 0.099 nan 4.420 nan 0.000 0.274 33 P C -0.138 177.148 177.300 -0.023 0.000 1.246 33 P CA -0.235 62.852 63.100 -0.022 0.000 0.795 33 P CB 1.190 32.887 31.700 -0.006 0.000 1.006 34 D N -0.377 120.009 120.400 -0.024 0.000 2.390 34 D HA 0.054 4.694 4.640 0.001 0.000 0.279 34 D C 0.906 177.200 176.300 -0.011 0.000 1.193 34 D CA -0.176 53.813 54.000 -0.020 0.000 1.112 34 D CB 0.255 41.041 40.800 -0.024 0.000 1.182 34 D HN 0.183 nan 8.370 nan 0.000 0.569 35 D N -0.740 119.655 120.400 -0.008 0.000 2.088 35 D HA -0.022 4.619 4.640 0.001 0.000 0.191 35 D C 0.205 176.508 176.300 0.005 0.000 0.992 35 D CA 1.501 55.499 54.000 -0.003 0.000 0.831 35 D CB 0.147 40.946 40.800 -0.002 0.000 0.973 35 D HN 0.089 nan 8.370 nan 0.000 0.447 36 V N -1.117 118.802 119.914 0.007 0.000 3.411 36 V HA -0.137 3.984 4.120 0.001 0.000 0.490 36 V C -2.584 173.536 176.094 0.044 0.000 0.682 36 V CA -0.819 61.491 62.300 0.016 0.000 2.036 36 V CB -0.251 31.582 31.823 0.016 0.000 2.478 36 V HN 0.133 nan 8.190 nan 0.000 0.504 37 P HA 0.313 nan 4.420 nan 0.000 0.268 37 P C 0.098 177.498 177.300 0.168 0.000 1.485 37 P CA -0.138 63.044 63.100 0.136 0.000 1.102 37 P CB 0.350 32.217 31.700 0.279 0.000 1.501 38 K N 1.511 121.997 120.400 0.142 0.000 2.148 38 K HA -0.071 4.250 4.320 0.001 0.000 0.204 38 K C 0.443 177.177 176.600 0.225 0.000 1.050 38 K CA 1.044 57.433 56.287 0.171 0.000 0.942 38 K CB -0.096 32.450 32.500 0.076 0.000 0.724 38 K HN 0.275 nan 8.250 nan 0.000 0.446 39 R N 0.388 120.986 120.500 0.162 0.000 2.207 39 R HA 0.353 4.694 4.340 0.001 0.000 0.334 39 R C -1.205 175.197 176.300 0.170 0.000 1.013 39 R CA -0.325 55.861 56.100 0.144 0.000 0.858 39 R CB 0.386 30.716 30.300 0.050 0.000 1.094 39 R HN 0.023 nan 8.270 nan 0.000 0.457 40 Y N 0.673 121.005 120.300 0.052 0.000 2.624 40 Y HA 0.491 5.042 4.550 0.002 0.000 0.334 40 Y C -1.296 174.596 175.900 -0.013 0.000 1.155 40 Y CA -1.036 57.038 58.100 -0.043 0.000 1.046 40 Y CB 1.624 40.024 38.460 -0.100 0.000 1.316 40 Y HN 0.617 nan 8.280 nan 0.000 0.457 41 c N 2.646 121.225 118.600 -0.036 0.000 2.797 41 c HA 1.014 5.585 4.570 0.001 0.000 0.306 41 c C -0.727 173.451 174.090 0.146 0.000 1.207 41 c CA -0.555 55.860 56.329 0.144 0.000 1.507 41 c CB 0.956 43.511 42.510 0.075 0.000 2.028 41 c HN 0.922 nan 8.230 nan 0.000 0.475 42 A N 1.363 124.339 122.820 0.260 0.000 2.549 42 A HA 1.024 5.344 4.320 0.001 0.000 0.297 42 A C -1.069 176.669 177.584 0.256 0.000 1.061 42 A CA 0.021 52.097 52.037 0.066 0.000 0.690 42 A CB 1.425 20.248 19.000 -0.296 0.000 1.287 42 A HN 1.934 nan 8.150 nan 0.000 0.402 43 A N 0.475 123.407 122.820 0.186 0.000 2.594 43 A HA 0.899 5.219 4.320 0.001 0.000 0.291 43 A C -1.108 176.486 177.584 0.017 0.000 1.105 43 A CA -0.178 51.894 52.037 0.058 0.000 0.694 43 A CB 1.112 20.065 19.000 -0.079 0.000 1.291 43 A HN 2.276 nan 8.150 nan 0.000 0.410 44 L N -1.983 119.227 121.223 -0.022 0.000 2.415 44 L HA 1.041 5.381 4.340 0.001 0.000 0.256 44 L C -0.387 176.479 176.870 -0.007 0.000 1.010 44 L CA -0.948 53.907 54.840 0.025 0.000 0.826 44 L CB 2.030 44.127 42.059 0.063 0.000 1.405 44 L HN 1.210 nan 8.230 nan 0.000 0.410 45 A N 1.143 123.970 122.820 0.011 0.000 2.350 45 A HA 0.970 5.291 4.320 0.001 0.000 0.324 45 A C -0.503 177.107 177.584 0.043 0.000 1.118 45 A CA -0.138 51.888 52.037 -0.019 0.000 0.783 45 A CB 1.560 20.538 19.000 -0.037 0.000 1.236 45 A HN 1.288 nan 8.150 nan 0.000 0.457 46 A N 1.246 124.082 122.820 0.026 0.000 2.343 46 A HA 0.899 5.219 4.320 0.001 0.000 0.308 46 A C 0.083 177.774 177.584 0.179 0.000 1.092 46 A CA 0.094 52.197 52.037 0.111 0.000 0.751 46 A CB 1.269 20.206 19.000 -0.106 0.000 1.203 46 A HN 2.133 nan 8.150 nan 0.000 0.452 47 G N -0.223 108.765 108.800 0.313 0.000 2.645 47 G HA2 0.617 4.578 3.960 0.001 0.000 0.292 47 G HA3 0.617 4.578 3.960 0.001 0.000 0.292 47 G C -1.133 173.878 174.900 0.185 0.000 1.415 47 G CA -0.374 44.859 45.100 0.222 0.000 0.785 47 G HN 0.676 nan 8.290 nan 0.000 0.483 48 T N 0.247 114.862 114.554 0.102 0.000 2.807 48 T HA 0.677 5.028 4.350 0.001 0.000 0.279 48 T C -0.269 174.446 174.700 0.024 0.000 0.993 48 T CA 0.054 62.172 62.100 0.031 0.000 0.970 48 T CB 1.412 70.285 68.868 0.009 0.000 0.950 48 T HN 1.158 nan 8.240 nan 0.000 0.441 49 A N 2.359 125.187 122.820 0.012 0.000 2.340 49 A HA 0.624 4.945 4.320 0.001 0.000 0.297 49 A C 0.551 178.137 177.584 0.004 0.000 1.195 49 A CA -0.748 51.296 52.037 0.012 0.000 0.769 49 A CB 0.365 19.375 19.000 0.018 0.000 1.163 49 A HN 0.954 nan 8.150 nan 0.000 0.472 50 S N 1.473 117.175 115.700 0.003 0.000 3.477 50 S HA -0.110 4.361 4.470 0.001 0.000 0.371 50 S C 1.329 175.927 174.600 -0.003 0.000 0.965 50 S CA 1.760 59.961 58.200 0.001 0.000 1.239 50 S CB -1.590 61.611 63.200 0.002 0.000 0.918 50 S HN 2.729 nan 8.310 nan 0.000 0.498 51 G N -0.182 108.615 108.800 -0.006 0.000 2.160 51 G HA2 -0.308 3.653 3.960 0.001 0.000 0.251 51 G HA3 -0.308 3.653 3.960 0.001 0.000 0.251 51 G C -0.233 174.653 174.900 -0.023 0.000 1.008 51 G CA 0.559 45.652 45.100 -0.012 0.000 0.724 51 G HN 0.647 nan 8.290 nan 0.000 0.514 52 K N -0.310 120.074 120.400 -0.026 0.000 2.324 52 K HA 0.623 4.943 4.320 0.001 0.000 0.253 52 K C -0.300 176.256 176.600 -0.073 0.000 0.932 52 K CA -1.302 54.959 56.287 -0.042 0.000 0.799 52 K CB 2.323 34.809 32.500 -0.023 0.000 1.154 52 K HN 0.033 nan 8.250 nan 0.000 0.425 53 L N 2.913 124.048 121.223 -0.145 0.000 2.410 53 L HA 0.179 4.519 4.340 0.001 0.000 0.273 53 L C 0.096 176.890 176.870 -0.127 0.000 1.152 53 L CA 0.828 55.507 54.840 -0.268 0.000 0.855 53 L CB 0.020 41.736 42.059 -0.571 0.000 1.129 53 L HN 0.368 nan 8.230 nan 0.000 0.463 54 K N 3.868 124.258 120.400 -0.017 0.000 2.477 54 K HA 0.578 4.899 4.320 0.001 0.000 0.255 54 K C -1.047 175.647 176.600 0.157 0.000 0.952 54 K CA -0.703 55.622 56.287 0.064 0.000 0.826 54 K CB 2.474 35.012 32.500 0.064 0.000 1.331 54 K HN 0.493 nan 8.250 nan 0.000 0.437 55 E N 0.486 120.771 120.200 0.142 0.000 2.293 55 E HA 0.602 4.953 4.350 0.001 0.000 0.270 55 E C -1.322 175.373 176.600 0.157 0.000 0.879 55 E CA -0.955 55.534 56.400 0.149 0.000 0.756 55 E CB 2.456 32.229 29.700 0.122 0.000 1.208 55 E HN 0.621 nan 8.360 nan 0.000 0.428 56 A N 3.415 126.318 122.820 0.139 0.000 2.330 56 A HA 0.736 5.056 4.320 0.001 0.000 0.327 56 A C -0.938 176.742 177.584 0.159 0.000 1.155 56 A CA -0.554 51.581 52.037 0.163 0.000 0.803 56 A CB 0.564 19.651 19.000 0.145 0.000 1.208 56 A HN 0.516 nan 8.150 nan 0.000 0.477 57 L N 1.293 122.636 121.223 0.200 0.000 2.341 57 L HA 0.600 4.941 4.340 0.001 0.000 0.267 57 L C -1.031 175.961 176.870 0.204 0.000 1.009 57 L CA -0.814 54.122 54.840 0.160 0.000 0.819 57 L CB 2.005 44.152 42.059 0.147 0.000 1.323 57 L HN 0.803 nan 8.230 nan 0.000 0.425 58 Y N 0.869 121.123 120.300 -0.076 0.000 2.354 58 Y HA 0.504 5.054 4.550 0.001 0.000 0.330 58 Y C -1.179 174.528 175.900 -0.321 0.000 1.011 58 Y CA -0.562 57.386 58.100 -0.253 0.000 1.099 58 Y CB 1.195 39.540 38.460 -0.193 0.000 1.179 58 Y HN 0.532 nan 8.280 nan 0.000 0.442 59 H N 5.067 123.519 119.070 -1.030 0.000 2.495 59 H HA 0.456 5.013 4.556 0.001 0.000 0.348 59 H C -1.889 172.774 175.328 -1.108 0.000 1.113 59 H CA -0.663 54.822 56.048 -0.939 0.000 1.195 59 H CB 1.673 30.677 29.762 -1.263 0.000 1.521 59 H HN 0.613 nan 8.280 nan 0.000 0.509 60 Y N 2.168 121.953 120.300 -0.858 0.000 2.361 60 Y HA 0.216 4.767 4.550 0.001 0.000 0.328 60 Y C -1.473 173.937 175.900 -0.817 0.000 1.044 60 Y CA -1.113 56.522 58.100 -0.776 0.000 1.085 60 Y CB 1.425 39.489 38.460 -0.661 0.000 1.194 60 Y HN 0.632 nan 8.280 nan 0.000 0.438 61 D N 8.594 128.268 120.400 -1.210 0.000 2.347 61 D HA 0.266 4.906 4.640 0.001 0.000 0.235 61 D C -2.008 173.590 176.300 -1.169 0.000 1.149 61 D CA -2.240 51.074 54.000 -1.144 0.000 0.850 61 D CB 2.154 42.554 40.800 -0.668 0.000 1.061 61 D HN 0.391 nan 8.370 nan 0.000 0.487 62 P HA -0.030 nan 4.420 nan 0.000 0.237 62 P C 0.695 177.790 177.300 -0.343 0.000 1.178 62 P CA 0.591 63.297 63.100 -0.656 0.000 0.766 62 P CB 0.746 32.287 31.700 -0.264 0.000 0.876 63 K N -0.320 119.900 120.400 -0.299 0.000 2.172 63 K HA 0.037 4.357 4.320 0.001 0.000 0.203 63 K C 2.130 178.639 176.600 -0.151 0.000 1.040 63 K CA 1.742 57.932 56.287 -0.163 0.000 0.974 63 K CB -0.553 31.884 32.500 -0.105 0.000 0.857 63 K HN 0.159 nan 8.250 nan 0.000 0.464 64 T N -0.819 113.628 114.554 -0.179 0.000 3.043 64 T HA -0.036 4.315 4.350 0.001 0.000 0.263 64 T C 0.869 175.494 174.700 -0.125 0.000 1.094 64 T CA 0.428 62.457 62.100 -0.118 0.000 1.127 64 T CB -0.010 68.808 68.868 -0.084 0.000 0.905 64 T HN 0.285 nan 8.240 nan 0.000 0.490 65 Q N -0.206 119.453 119.800 -0.234 0.000 2.324 65 Q HA -0.202 4.138 4.340 0.001 0.000 0.200 65 Q C -0.300 175.649 176.000 -0.084 0.000 0.645 65 Q CA 1.052 56.759 55.803 -0.161 0.000 1.377 65 Q CB -2.593 26.148 28.738 0.006 0.000 1.486 65 Q HN 0.665 nan 8.270 nan 0.000 0.796 66 D N 1.362 121.698 120.400 -0.106 0.000 2.581 66 D HA 0.080 4.721 4.640 0.001 0.000 0.238 66 D C -0.695 175.586 176.300 -0.032 0.000 1.145 66 D CA 1.339 55.332 54.000 -0.011 0.000 0.866 66 D CB 0.569 41.389 40.800 0.034 0.000 1.151 66 D HN 0.110 nan 8.370 nan 0.000 0.500 67 T N 4.410 119.002 114.554 0.064 0.000 2.921 67 T HA 0.580 4.930 4.350 0.001 0.000 0.297 67 T C -0.864 173.851 174.700 0.026 0.000 1.013 67 T CA -0.681 61.368 62.100 -0.084 0.000 0.990 67 T CB 0.477 69.357 68.868 0.020 0.000 1.023 67 T HN 0.336 nan 8.240 nan 0.000 0.447 68 F N 0.401 120.215 119.950 -0.226 0.000 2.654 68 F HA 0.824 5.351 4.527 0.001 0.000 0.308 68 F C -2.129 173.573 175.800 -0.164 0.000 1.108 68 F CA -1.625 56.327 58.000 -0.081 0.000 0.957 68 F CB 1.043 40.025 39.000 -0.031 0.000 1.309 68 F HN 0.411 nan 8.300 nan 0.000 0.446 69 Y N 0.211 120.676 120.300 0.274 0.000 2.468 69 Y HA 0.667 5.218 4.550 0.001 0.000 0.342 69 Y C -0.968 175.098 175.900 0.275 0.000 1.021 69 Y CA -0.847 57.395 58.100 0.237 0.000 1.079 69 Y CB 2.099 40.682 38.460 0.205 0.000 1.226 69 Y HN 0.639 nan 8.280 nan 0.000 0.460 70 D N 0.206 120.848 120.400 0.403 0.000 2.645 70 D HA 0.720 5.361 4.640 0.001 0.000 0.228 70 D C -1.506 174.974 176.300 0.300 0.000 1.148 70 D CA -0.504 53.702 54.000 0.343 0.000 0.860 70 D CB 2.611 43.599 40.800 0.313 0.000 1.548 70 D HN 0.190 nan 8.370 nan 0.000 0.460 71 V N 0.850 120.931 119.914 0.279 0.000 2.789 71 V HA 0.786 4.907 4.120 0.001 0.000 0.311 71 V C -0.716 175.524 176.094 0.245 0.000 1.073 71 V CA -0.487 61.949 62.300 0.227 0.000 0.921 71 V CB 2.062 33.983 31.823 0.164 0.000 1.009 71 V HN 0.654 nan 8.190 nan 0.000 0.426 72 S N 1.968 117.795 115.700 0.210 0.000 2.546 72 S HA 0.504 4.975 4.470 0.001 0.000 0.274 72 S C -1.101 173.553 174.600 0.090 0.000 1.121 72 S CA -0.920 57.380 58.200 0.168 0.000 0.887 72 S CB 2.017 65.329 63.200 0.187 0.000 1.094 72 S HN 0.758 nan 8.310 nan 0.000 0.474 73 E N 1.192 121.421 120.200 0.047 0.000 2.227 73 E HA 0.387 4.737 4.350 0.001 0.000 0.282 73 E C -1.169 175.422 176.600 -0.015 0.000 1.015 73 E CA -0.672 55.733 56.400 0.008 0.000 0.823 73 E CB 0.819 30.520 29.700 0.001 0.000 1.081 73 E HN 0.184 nan 8.360 nan 0.000 0.396 74 L N 3.399 124.595 121.223 -0.044 0.000 2.289 74 L HA 0.158 4.498 4.340 0.001 0.000 0.285 74 L C 0.011 176.886 176.870 0.008 0.000 1.049 74 L CA -0.294 54.525 54.840 -0.035 0.000 0.804 74 L CB 1.153 43.137 42.059 -0.125 0.000 1.195 74 L HN 0.363 nan 8.230 nan 0.000 0.428 75 Q N 2.192 122.031 119.800 0.066 0.000 2.245 75 Q HA 0.484 4.824 4.340 0.001 0.000 0.256 75 Q C -0.793 175.317 176.000 0.184 0.000 0.942 75 Q CA -0.731 55.118 55.803 0.077 0.000 0.896 75 Q CB 2.306 31.054 28.738 0.016 0.000 1.272 75 Q HN 0.304 nan 8.270 nan 0.000 0.442 76 V N 3.302 123.307 119.914 0.151 0.000 2.461 76 V HA 0.057 4.178 4.120 0.001 0.000 0.275 76 V C 1.031 177.122 176.094 -0.006 0.000 1.047 76 V CA -0.121 62.256 62.300 0.128 0.000 0.955 76 V CB 0.996 32.892 31.823 0.122 0.000 0.988 76 V HN 0.688 nan 8.190 nan 0.000 0.471 77 E N 2.539 122.677 120.200 -0.103 0.000 2.162 77 E HA 0.138 4.489 4.350 0.001 0.000 0.193 77 E C 0.707 177.244 176.600 -0.105 0.000 0.953 77 E CA 0.800 57.144 56.400 -0.094 0.000 0.849 77 E CB 0.603 30.248 29.700 -0.091 0.000 0.810 77 E HN 0.825 nan 8.360 nan 0.000 0.470 78 S N -0.592 115.003 115.700 -0.175 0.000 2.655 78 S HA 0.339 4.809 4.470 0.001 0.000 0.266 78 S C -1.021 173.481 174.600 -0.164 0.000 1.149 78 S CA -1.020 57.108 58.200 -0.121 0.000 0.818 78 S CB 0.992 64.137 63.200 -0.092 0.000 1.130 78 S HN 0.029 nan 8.310 nan 0.000 0.476 79 L N 2.173 123.370 121.223 -0.043 0.000 2.477 79 L HA 0.558 4.898 4.340 0.001 0.000 0.272 79 L C 1.350 178.204 176.870 -0.028 0.000 1.157 79 L CA 2.231 57.114 54.840 0.071 0.000 0.889 79 L CB -0.391 41.765 42.059 0.161 0.000 1.158 79 L HN 1.687 nan 8.230 nan 0.000 0.473 80 G N 3.182 111.943 108.800 -0.064 0.000 2.159 80 G HA2 -0.311 3.650 3.960 0.001 0.000 0.256 80 G HA3 -0.311 3.650 3.960 0.001 0.000 0.256 80 G C 0.322 174.915 174.900 -0.512 0.000 0.977 80 G CA 0.423 45.253 45.100 -0.450 0.000 0.652 80 G HN 0.736 nan 8.290 nan 0.000 0.531 81 K N -0.196 119.711 120.400 -0.822 0.000 2.507 81 K HA 0.684 5.005 4.320 0.001 0.000 0.252 81 K C -1.137 174.974 176.600 -0.816 0.000 0.943 81 K CA -0.873 55.073 56.287 -0.568 0.000 0.808 81 K CB 1.124 33.455 32.500 -0.282 0.000 1.142 81 K HN 0.131 nan 8.250 nan 0.000 0.426 82 Y N 0.164 120.554 120.300 0.150 0.000 2.576 82 Y HA 0.420 4.971 4.550 0.002 0.000 0.346 82 Y C -0.224 175.754 175.900 0.129 0.000 1.018 82 Y CA -0.927 57.256 58.100 0.138 0.000 1.050 82 Y CB 2.638 41.217 38.460 0.198 0.000 1.280 82 Y HN 0.332 nan 8.280 nan 0.000 0.474 83 T N 1.831 116.507 114.554 0.203 0.000 2.792 83 T HA 0.748 5.099 4.350 0.001 0.000 0.280 83 T C -0.868 173.845 174.700 0.021 0.000 0.990 83 T CA -0.714 61.452 62.100 0.110 0.000 0.960 83 T CB 0.972 69.842 68.868 0.004 0.000 0.939 83 T HN 0.722 nan 8.240 nan 0.000 0.439 84 A N 3.751 126.510 122.820 -0.102 0.000 2.323 84 A HA 0.629 4.949 4.320 0.001 0.000 0.305 84 A C -0.255 177.289 177.584 -0.067 0.000 1.275 84 A CA -0.889 50.995 52.037 -0.256 0.000 0.804 84 A CB 0.152 18.611 19.000 -0.902 0.000 1.152 84 A HN 0.796 nan 8.150 nan 0.000 0.487 85 N N 1.920 120.624 118.700 0.005 0.000 2.411 85 N HA 0.515 5.256 4.740 0.001 0.000 0.259 85 N C -0.478 175.069 175.510 0.061 0.000 1.103 85 N CA 0.088 53.144 53.050 0.011 0.000 0.954 85 N CB 0.418 38.877 38.487 -0.047 0.000 1.085 85 N HN 0.610 nan 8.380 nan 0.000 0.485 86 F N 0.374 120.407 119.950 0.139 0.000 2.399 86 F HA 0.606 5.133 4.527 0.001 0.000 0.328 86 F C 0.111 175.992 175.800 0.135 0.000 1.084 86 F CA -1.248 56.858 58.000 0.178 0.000 1.053 86 F CB 0.901 40.077 39.000 0.295 0.000 1.209 86 F HN 0.206 nan 8.300 nan 0.000 0.502 87 K N 1.680 122.281 120.400 0.335 0.000 2.397 87 K HA 0.429 4.749 4.320 0.001 0.000 0.253 87 K C -1.341 175.443 176.600 0.307 0.000 0.932 87 K CA -1.060 55.370 56.287 0.239 0.000 0.795 87 K CB 2.392 34.973 32.500 0.136 0.000 1.159 87 K HN 0.783 nan 8.250 nan 0.000 0.424 88 K N 2.653 123.220 120.400 0.278 0.000 2.322 88 K HA 0.200 4.521 4.320 0.001 0.000 0.283 88 K C -0.411 176.308 176.600 0.199 0.000 1.042 88 K CA -0.603 55.836 56.287 0.252 0.000 0.958 88 K CB 0.849 33.462 32.500 0.188 0.000 0.984 88 K HN 0.626 nan 8.250 nan 0.000 0.473 89 V N 0.371 120.421 119.914 0.226 0.000 3.040 89 V HA 0.423 4.543 4.120 0.001 0.000 0.312 89 V C -0.630 175.565 176.094 0.167 0.000 1.115 89 V CA -1.156 61.241 62.300 0.162 0.000 0.998 89 V CB 1.588 33.490 31.823 0.132 0.000 1.042 89 V HN 0.953 nan 8.190 nan 0.000 0.433 90 D N 1.575 122.021 120.400 0.077 0.000 2.380 90 D HA 0.119 4.759 4.640 0.001 0.000 0.254 90 D C 1.108 177.261 176.300 -0.246 0.000 1.288 90 D CA 0.094 54.096 54.000 0.003 0.000 1.008 90 D CB 0.524 41.326 40.800 0.002 0.000 1.099 90 D HN 0.848 nan 8.370 nan 0.000 0.537 91 K N -0.617 119.469 120.400 -0.523 0.000 2.362 91 K HA -0.092 4.229 4.320 0.001 0.000 0.200 91 K C 0.401 176.774 176.600 -0.378 0.000 1.046 91 K CA 0.812 56.561 56.287 -0.896 0.000 0.952 91 K CB -0.349 31.695 32.500 -0.760 0.000 0.753 91 K HN 0.284 nan 8.250 nan 0.000 0.466 92 N N 0.534 119.114 118.700 -0.201 0.000 2.280 92 N HA 0.037 4.777 4.740 0.001 0.000 0.192 92 N C 0.771 176.245 175.510 -0.060 0.000 1.109 92 N CA 0.847 53.836 53.050 -0.102 0.000 0.855 92 N CB 1.122 39.571 38.487 -0.062 0.000 0.974 92 N HN 0.536 nan 8.380 nan 0.000 0.482 93 G N 1.221 109.987 108.800 -0.057 0.000 2.175 93 G HA2 -0.231 3.730 3.960 0.001 0.000 0.244 93 G HA3 -0.231 3.730 3.960 0.001 0.000 0.244 93 G C -0.194 174.716 174.900 0.016 0.000 0.982 93 G CA -0.473 44.626 45.100 -0.002 0.000 0.641 93 G HN 0.272 nan 8.290 nan 0.000 0.527 94 N N 0.628 119.333 118.700 0.008 0.000 2.497 94 N HA 0.337 5.077 4.740 0.001 0.000 0.268 94 N C 0.610 176.144 175.510 0.041 0.000 1.171 94 N CA 0.030 53.092 53.050 0.021 0.000 0.948 94 N CB 1.781 40.276 38.487 0.014 0.000 1.069 94 N HN 0.123 nan 8.380 nan 0.000 0.460 95 V N 3.179 123.119 119.914 0.044 0.000 2.572 95 V HA 0.008 4.129 4.120 0.001 0.000 0.291 95 V C 1.466 177.593 176.094 0.056 0.000 1.039 95 V CA 0.376 62.710 62.300 0.057 0.000 1.055 95 V CB 0.701 32.552 31.823 0.047 0.000 0.969 95 V HN 0.652 nan 8.190 nan 0.000 0.482 96 K N 3.054 123.498 120.400 0.073 0.000 2.329 96 K HA 0.303 4.624 4.320 0.001 0.000 0.198 96 K C -0.392 176.243 176.600 0.058 0.000 1.085 96 K CA 0.419 56.745 56.287 0.066 0.000 0.961 96 K CB 0.954 33.504 32.500 0.084 0.000 0.971 96 K HN 0.487 nan 8.250 nan 0.000 0.502 97 V N 1.756 121.713 119.914 0.071 0.000 2.524 97 V HA 0.376 4.497 4.120 0.001 0.000 0.297 97 V C -0.532 175.595 176.094 0.055 0.000 1.035 97 V CA -1.251 61.084 62.300 0.057 0.000 0.867 97 V CB 1.296 33.157 31.823 0.064 0.000 1.004 97 V HN 0.229 nan 8.190 nan 0.000 0.426 98 A N 4.202 127.039 122.820 0.028 0.000 2.406 98 A HA 0.561 4.881 4.320 0.001 0.000 0.243 98 A C 0.370 177.945 177.584 -0.015 0.000 1.082 98 A CA -0.142 51.904 52.037 0.015 0.000 0.786 98 A CB 0.359 19.361 19.000 0.004 0.000 1.029 98 A HN 0.834 nan 8.150 nan 0.000 0.495 99 V N 1.637 121.538 119.914 -0.022 0.000 2.720 99 V HA 0.267 4.388 4.120 0.001 0.000 0.307 99 V C 0.606 176.653 176.094 -0.079 0.000 1.071 99 V CA 1.039 63.297 62.300 -0.070 0.000 1.199 99 V CB 0.181 31.978 31.823 -0.043 0.000 0.900 99 V HN 0.982 nan 8.190 nan 0.000 0.494 100 T N 3.208 117.688 114.554 -0.123 0.000 2.956 100 T HA 0.619 4.970 4.350 0.001 0.000 0.312 100 T C -0.188 174.460 174.700 -0.087 0.000 1.151 100 T CA -0.150 61.898 62.100 -0.088 0.000 1.024 100 T CB 1.673 70.497 68.868 -0.074 0.000 1.140 100 T HN 0.989 nan 8.240 nan 0.000 0.473 101 A N 0.913 123.702 122.820 -0.052 0.000 2.540 101 A HA 0.539 4.860 4.320 0.001 0.000 0.239 101 A C 1.600 179.191 177.584 0.012 0.000 1.061 101 A CA 0.783 52.801 52.037 -0.031 0.000 0.758 101 A CB -0.959 18.020 19.000 -0.035 0.000 0.991 101 A HN 2.107 nan 8.150 nan 0.000 0.502 102 G N 1.703 110.563 108.800 0.099 0.000 2.199 102 G HA2 -0.228 3.732 3.960 0.001 0.000 0.254 102 G HA3 -0.228 3.732 3.960 0.001 0.000 0.254 102 G C 0.056 175.031 174.900 0.125 0.000 0.982 102 G CA 0.360 45.561 45.100 0.167 0.000 0.632 102 G HN 0.845 nan 8.290 nan 0.000 0.529 103 N N 0.738 119.436 118.700 -0.004 0.000 2.678 103 N HA 0.615 5.356 4.740 0.001 0.000 0.231 103 N C -0.566 174.772 175.510 -0.287 0.000 1.038 103 N CA -0.180 52.708 53.050 -0.270 0.000 0.932 103 N CB 0.463 38.540 38.487 -0.683 0.000 1.176 103 N HN 0.722 nan 8.380 nan 0.000 0.511 104 Y N -0.202 120.174 120.300 0.126 0.000 2.609 104 Y HA 0.645 5.195 4.550 0.000 0.000 0.336 104 Y C -1.597 174.655 175.900 0.587 0.000 1.129 104 Y CA -1.679 56.578 58.100 0.262 0.000 1.040 104 Y CB 0.662 39.143 38.460 0.034 0.000 1.310 104 Y HN 0.251 nan 8.280 nan 0.000 0.460 105 Y N -0.565 120.029 120.300 0.490 0.000 2.499 105 Y HA 0.814 5.364 4.550 0.001 0.000 0.347 105 Y C -0.233 175.940 175.900 0.455 0.000 0.987 105 Y CA -1.045 57.255 58.100 0.333 0.000 1.044 105 Y CB 1.405 40.007 38.460 0.235 0.000 1.245 105 Y HN 0.876 nan 8.280 nan 0.000 0.461 106 T N -0.141 114.730 114.554 0.528 0.000 2.918 106 T HA 0.619 4.970 4.350 0.001 0.000 0.283 106 T C -1.287 173.757 174.700 0.572 0.000 1.001 106 T CA -0.392 61.981 62.100 0.456 0.000 1.041 106 T CB 1.205 70.299 68.868 0.377 0.000 1.028 106 T HN 0.690 nan 8.240 nan 0.000 0.511 107 F N 0.910 121.057 119.950 0.327 0.000 2.653 107 F HA 0.488 5.016 4.527 0.001 0.000 0.327 107 F C -0.867 175.070 175.800 0.228 0.000 1.195 107 F CA -0.354 57.846 58.000 0.333 0.000 0.993 107 F CB 1.986 41.264 39.000 0.464 0.000 1.259 107 F HN 0.786 nan 8.300 nan 0.000 0.478 108 T N 5.508 119.958 114.554 -0.173 0.000 2.812 108 T HA 0.454 4.805 4.350 0.001 0.000 0.282 108 T C -0.962 173.494 174.700 -0.407 0.000 0.990 108 T CA -0.588 61.395 62.100 -0.195 0.000 0.960 108 T CB 1.688 70.491 68.868 -0.107 0.000 0.948 108 T HN 0.264 nan 8.240 nan 0.000 0.438 109 V N 5.432 125.063 119.914 -0.471 0.000 2.353 109 V HA 0.181 4.301 4.120 0.001 0.000 0.264 109 V C 1.070 176.940 176.094 -0.374 0.000 1.049 109 V CA -0.159 61.795 62.300 -0.577 0.000 0.896 109 V CB 0.374 31.600 31.823 -0.996 0.000 1.025 109 V HN 0.962 nan 8.190 nan 0.000 0.475 110 M N 3.876 123.370 119.600 -0.176 0.000 2.388 110 M HA 0.153 4.633 4.480 0.001 0.000 0.265 110 M C 0.173 176.516 176.300 0.073 0.000 1.088 110 M CA 1.369 56.649 55.300 -0.033 0.000 1.134 110 M CB 0.264 32.895 32.600 0.051 0.000 1.384 110 M HN 0.641 nan 8.290 nan 0.000 0.447 111 Y N -0.407 119.859 120.300 -0.057 0.000 2.521 111 Y HA 0.615 5.165 4.550 0.001 0.000 0.332 111 Y C -1.952 173.972 175.900 0.041 0.000 1.121 111 Y CA -1.394 56.712 58.100 0.010 0.000 1.037 111 Y CB 1.241 39.700 38.460 -0.002 0.000 1.330 111 Y HN -0.089 nan 8.280 nan 0.000 0.452 112 A N 4.326 126.638 122.820 -0.847 0.000 2.589 112 A HA 0.708 5.029 4.320 0.001 0.000 0.296 112 A C -1.776 175.487 177.584 -0.535 0.000 1.062 112 A CA -0.165 51.614 52.037 -0.430 0.000 0.686 112 A CB 1.496 20.565 19.000 0.115 0.000 1.282 112 A HN 0.848 nan 8.150 nan 0.000 0.404 113 D N -0.652 119.674 120.400 -0.123 0.000 2.904 113 D HA 0.334 4.975 4.640 0.001 0.000 0.290 113 D C -0.129 176.286 176.300 0.192 0.000 1.180 113 D CA -0.126 53.896 54.000 0.038 0.000 1.065 113 D CB 0.011 40.871 40.800 0.101 0.000 1.386 113 D HN 0.225 nan 8.370 nan 0.000 0.599 114 D N -0.647 119.835 120.400 0.135 0.000 2.219 114 D HA -0.037 4.603 4.640 0.001 0.000 0.205 114 D C 0.959 177.316 176.300 0.094 0.000 0.970 114 D CA 1.073 55.129 54.000 0.094 0.000 0.851 114 D CB 0.184 41.009 40.800 0.043 0.000 0.943 114 D HN 0.210 nan 8.370 nan 0.000 0.488 115 S N -0.622 115.184 115.700 0.176 0.000 2.520 115 S HA 0.069 4.540 4.470 0.001 0.000 0.219 115 S C 0.712 175.548 174.600 0.394 0.000 1.028 115 S CA -0.346 57.956 58.200 0.170 0.000 0.921 115 S CB 0.917 64.188 63.200 0.119 0.000 0.844 115 S HN 0.269 nan 8.310 nan 0.000 0.495 116 S N 0.394 116.409 115.700 0.525 0.000 2.579 116 S HA 0.919 5.389 4.470 0.001 0.000 0.272 116 S C -1.011 173.770 174.600 0.301 0.000 1.141 116 S CA -0.587 57.893 58.200 0.466 0.000 0.843 116 S CB 2.055 65.442 63.200 0.311 0.000 1.122 116 S HN 0.422 nan 8.310 nan 0.000 0.468 117 A N 0.433 123.314 122.820 0.102 0.000 2.612 117 A HA 0.788 5.109 4.320 0.001 0.000 0.293 117 A C -2.032 175.585 177.584 0.054 0.000 1.075 117 A CA -0.692 51.327 52.037 -0.030 0.000 0.680 117 A CB 1.484 20.211 19.000 -0.455 0.000 1.279 117 A HN 1.517 nan 8.150 nan 0.000 0.411 118 L N 1.942 123.220 121.223 0.092 0.000 2.356 118 L HA 0.868 5.209 4.340 0.001 0.000 0.277 118 L C -0.909 175.963 176.870 0.005 0.000 0.996 118 L CA -0.477 54.419 54.840 0.094 0.000 0.822 118 L CB 1.267 43.405 42.059 0.132 0.000 1.256 118 L HN 0.860 nan 8.230 nan 0.000 0.413 119 I N 1.393 121.955 120.570 -0.013 0.000 2.892 119 I HA 0.609 4.780 4.170 0.001 0.000 0.306 119 I C -1.066 175.029 176.117 -0.036 0.000 1.078 119 I CA -0.321 60.855 61.300 -0.205 0.000 1.032 119 I CB 1.888 39.556 38.000 -0.553 0.000 1.229 119 I HN 0.684 nan 8.210 nan 0.000 0.435 120 H N 1.970 120.881 119.070 -0.265 0.000 2.524 120 H HA 0.669 5.226 4.556 0.002 0.000 0.353 120 H C -1.582 173.565 175.328 -0.301 0.000 1.136 120 H CA -0.347 55.514 56.048 -0.312 0.000 1.193 120 H CB 1.991 31.573 29.762 -0.300 0.000 1.558 120 H HN 0.882 nan 8.280 nan 0.000 0.515 121 T N 3.426 117.509 114.554 -0.784 0.000 2.909 121 T HA 0.356 4.707 4.350 0.001 0.000 0.299 121 T C -1.424 172.947 174.700 -0.548 0.000 1.073 121 T CA -0.496 61.376 62.100 -0.380 0.000 0.999 121 T CB 0.517 69.339 68.868 -0.077 0.000 1.098 121 T HN 0.676 nan 8.240 nan 0.000 0.477 122 c N 6.513 125.029 118.600 -0.140 0.000 2.316 122 c HA 0.788 5.358 4.570 0.001 0.000 0.324 122 c C -0.520 173.541 174.090 -0.047 0.000 1.226 122 c CA -0.883 55.378 56.329 -0.113 0.000 1.450 122 c CB -0.900 41.638 42.510 0.046 0.000 2.123 122 c HN 0.912 nan 8.230 nan 0.000 0.454 123 L N 7.320 128.444 121.223 -0.165 0.000 2.312 123 L HA 0.581 4.921 4.340 0.001 0.000 0.281 123 L C -0.326 176.346 176.870 -0.330 0.000 1.070 123 L CA 0.519 55.295 54.840 -0.107 0.000 0.805 123 L CB 0.529 42.513 42.059 -0.126 0.000 1.174 123 L HN 0.668 nan 8.230 nan 0.000 0.434 124 H N 5.365 124.328 119.070 -0.177 0.000 2.646 124 H HA 0.360 4.917 4.556 0.000 0.000 0.328 124 H C -0.968 174.347 175.328 -0.021 0.000 0.998 124 H CA -0.704 55.207 56.048 -0.229 0.000 1.225 124 H CB 1.599 30.991 29.762 -0.617 0.000 1.457 124 H HN 0.499 nan 8.280 nan 0.000 0.505 125 K N 2.969 123.435 120.400 0.110 0.000 2.690 125 K HA 0.359 4.679 4.320 0.001 0.000 0.243 125 K C 0.433 177.079 176.600 0.077 0.000 0.982 125 K CA -0.002 56.383 56.287 0.163 0.000 0.955 125 K CB 1.050 33.649 32.500 0.166 0.000 1.185 125 K HN 0.909 nan 8.250 nan 0.000 0.467 126 G N 3.653 112.494 108.800 0.068 0.000 2.582 126 G HA2 -0.394 3.566 3.960 0.001 0.000 0.288 126 G HA3 -0.394 3.566 3.960 0.001 0.000 0.288 126 G C -0.061 174.863 174.900 0.039 0.000 1.247 126 G CA 0.515 45.639 45.100 0.040 0.000 0.972 126 G HN 0.837 nan 8.290 nan 0.000 0.557 127 N N 0.739 119.452 118.700 0.022 0.000 2.378 127 N HA 0.233 4.974 4.740 0.001 0.000 0.243 127 N C 0.313 175.826 175.510 0.005 0.000 1.137 127 N CA 0.293 53.354 53.050 0.018 0.000 0.862 127 N CB 0.381 38.875 38.487 0.013 0.000 1.116 127 N HN 0.747 nan 8.380 nan 0.000 0.499 128 K N 0.060 120.460 120.400 -0.001 0.000 2.202 128 K HA 0.097 4.417 4.320 0.001 0.000 0.264 128 K C -0.811 175.769 176.600 -0.034 0.000 1.010 128 K CA -0.377 55.896 56.287 -0.023 0.000 0.940 128 K CB 0.615 33.093 32.500 -0.035 0.000 0.983 128 K HN 0.045 nan 8.250 nan 0.000 0.475 129 D N 3.176 123.549 120.400 -0.044 0.000 2.473 129 D HA 0.257 4.897 4.640 0.001 0.000 0.226 129 D C -1.106 175.147 176.300 -0.078 0.000 1.089 129 D CA -0.293 53.676 54.000 -0.052 0.000 0.883 129 D CB 0.127 40.906 40.800 -0.035 0.000 1.029 129 D HN 0.252 nan 8.370 nan 0.000 0.517 130 L N 1.791 122.944 121.223 -0.117 0.000 2.330 130 L HA 0.795 5.135 4.340 0.001 0.000 0.271 130 L C 1.154 177.935 176.870 -0.147 0.000 1.013 130 L CA -0.938 53.817 54.840 -0.142 0.000 0.816 130 L CB 2.166 44.116 42.059 -0.181 0.000 1.287 130 L HN 0.286 nan 8.230 nan 0.000 0.435 131 G N -0.204 108.517 108.800 -0.130 0.000 2.820 131 G HA2 0.441 4.402 3.960 0.001 0.000 0.291 131 G HA3 0.441 4.402 3.960 0.001 0.000 0.291 131 G C -1.328 173.482 174.900 -0.151 0.000 1.323 131 G CA -0.619 44.413 45.100 -0.112 0.000 1.055 131 G HN 0.597 nan 8.290 nan 0.000 0.520 132 D N -0.770 119.558 120.400 -0.120 0.000 2.443 132 D HA 0.354 4.995 4.640 0.001 0.000 0.239 132 D C -0.268 175.847 176.300 -0.309 0.000 1.136 132 D CA 0.301 54.165 54.000 -0.226 0.000 0.879 132 D CB 1.576 42.330 40.800 -0.077 0.000 1.195 132 D HN 0.213 nan 8.370 nan 0.000 0.443 133 L N 2.990 123.912 121.223 -0.501 0.000 2.381 133 L HA 0.411 4.751 4.340 0.001 0.000 0.274 133 L C -1.837 174.769 176.870 -0.440 0.000 0.988 133 L CA -0.654 53.983 54.840 -0.339 0.000 0.824 133 L CB 0.857 42.767 42.059 -0.248 0.000 1.263 133 L HN 0.328 nan 8.230 nan 0.000 0.410 134 Y N 3.661 123.908 120.300 -0.088 0.000 2.361 134 Y HA 0.803 5.353 4.550 0.000 0.000 0.332 134 Y C 0.319 176.300 175.900 0.136 0.000 1.101 134 Y CA -0.376 57.741 58.100 0.028 0.000 1.137 134 Y CB 2.028 40.549 38.460 0.101 0.000 1.207 134 Y HN 0.737 nan 8.280 nan 0.000 0.463 135 A N 2.142 125.172 122.820 0.350 0.000 2.398 135 A HA 0.703 5.023 4.320 0.001 0.000 0.301 135 A C -1.550 176.233 177.584 0.332 0.000 1.041 135 A CA -0.725 51.523 52.037 0.350 0.000 0.711 135 A CB 0.897 20.015 19.000 0.197 0.000 1.240 135 A HN 0.507 nan 8.150 nan 0.000 0.420 136 V N 3.691 123.831 119.914 0.376 0.000 2.461 136 V HA 0.360 4.480 4.120 0.001 0.000 0.275 136 V C -0.011 176.217 176.094 0.223 0.000 1.047 136 V CA 0.041 62.486 62.300 0.241 0.000 0.955 136 V CB 0.748 32.702 31.823 0.220 0.000 0.988 136 V HN 0.718 nan 8.190 nan 0.000 0.471 137 L N 4.876 126.198 121.223 0.165 0.000 2.330 137 L HA 0.680 5.021 4.340 0.001 0.000 0.271 137 L C -0.056 177.022 176.870 0.345 0.000 1.013 137 L CA -0.518 54.455 54.840 0.222 0.000 0.816 137 L CB 1.774 43.855 42.059 0.036 0.000 1.287 137 L HN 0.586 nan 8.230 nan 0.000 0.435 138 N N 0.411 119.391 118.700 0.467 0.000 2.329 138 N HA 0.296 5.036 4.740 0.001 0.000 0.282 138 N C 0.110 175.874 175.510 0.423 0.000 1.198 138 N CA -0.631 52.687 53.050 0.446 0.000 0.790 138 N CB 2.527 41.161 38.487 0.245 0.000 1.579 138 N HN 0.509 nan 8.380 nan 0.000 0.475 139 R N 0.491 121.097 120.500 0.176 0.000 2.189 139 R HA 0.020 4.361 4.340 0.001 0.000 0.223 139 R C 0.311 176.687 176.300 0.126 0.000 1.092 139 R CA 0.640 56.707 56.100 -0.055 0.000 0.989 139 R CB -0.711 29.440 30.300 -0.249 0.000 0.876 139 R HN 0.512 nan 8.270 nan 0.000 0.457 140 N N 1.592 120.347 118.700 0.093 0.000 2.372 140 N HA 0.031 4.772 4.740 0.001 0.000 0.291 140 N C -0.845 174.535 175.510 -0.217 0.000 1.024 140 N CA -0.277 52.739 53.050 -0.056 0.000 0.873 140 N CB 1.802 40.256 38.487 -0.055 0.000 1.206 140 N HN -0.053 nan 8.380 nan 0.000 0.486 141 K N 3.005 122.989 120.400 -0.694 0.000 2.436 141 K HA -0.037 4.283 4.320 0.001 0.000 0.275 141 K C -0.460 175.953 176.600 -0.312 0.000 0.999 141 K CA 0.410 56.144 56.287 -0.923 0.000 0.980 141 K CB 0.325 32.097 32.500 -1.213 0.000 0.919 141 K HN 0.522 nan 8.250 nan 0.000 0.484 142 D N 0.127 120.429 120.400 -0.163 0.000 3.067 142 D HA -0.228 4.413 4.640 0.001 0.000 0.216 142 D C -0.257 176.046 176.300 0.006 0.000 1.162 142 D CA 1.531 55.520 54.000 -0.017 0.000 0.960 142 D CB -1.342 39.450 40.800 -0.013 0.000 1.129 142 D HN 0.778 nan 8.370 nan 0.000 0.408 143 A N 0.040 122.860 122.820 -0.000 0.000 2.531 143 A HA 0.462 4.782 4.320 0.001 0.000 0.236 143 A C 1.012 178.628 177.584 0.055 0.000 1.062 143 A CA 0.624 52.676 52.037 0.024 0.000 0.760 143 A CB 0.435 19.456 19.000 0.035 0.000 0.995 143 A HN 0.484 nan 8.150 nan 0.000 0.501 144 A N 2.012 124.859 122.820 0.044 0.000 2.425 144 A HA 0.542 4.862 4.320 0.001 0.000 0.249 144 A C 0.912 178.517 177.584 0.035 0.000 1.084 144 A CA 0.193 52.263 52.037 0.055 0.000 0.781 144 A CB -0.214 18.811 19.000 0.041 0.000 1.019 144 A HN 2.245 nan 8.150 nan 0.000 0.490 145 A N 2.293 125.131 122.820 0.030 0.000 2.524 145 A HA 0.503 4.823 4.320 0.001 0.000 0.250 145 A C 0.962 178.472 177.584 -0.124 0.000 1.078 145 A CA 0.397 52.390 52.037 -0.072 0.000 0.761 145 A CB -0.420 18.442 19.000 -0.231 0.000 1.012 145 A HN 1.599 nan 8.150 nan 0.000 0.500 146 G N 0.902 109.642 108.800 -0.100 0.000 2.547 146 G HA2 0.390 4.351 3.960 0.001 0.000 0.291 146 G HA3 0.390 4.351 3.960 0.001 0.000 0.291 146 G C 0.102 174.904 174.900 -0.163 0.000 1.211 146 G CA -0.224 44.819 45.100 -0.095 0.000 0.950 146 G HN 0.625 nan 8.290 nan 0.000 0.504 147 D N -0.455 119.868 120.400 -0.128 0.000 2.178 147 D HA -0.066 4.575 4.640 0.001 0.000 0.202 147 D C 2.289 178.471 176.300 -0.196 0.000 0.974 147 D CA 0.879 54.785 54.000 -0.157 0.000 0.841 147 D CB 0.177 40.914 40.800 -0.105 0.000 0.953 147 D HN 0.435 nan 8.370 nan 0.000 0.478 148 K N 0.426 120.725 120.400 -0.169 0.000 2.026 148 K HA -0.062 4.259 4.320 0.001 0.000 0.208 148 K C 2.143 178.432 176.600 -0.519 0.000 1.048 148 K CA 0.599 56.728 56.287 -0.263 0.000 0.929 148 K CB -0.394 32.052 32.500 -0.091 0.000 0.713 148 K HN 0.004 nan 8.250 nan 0.000 0.439 149 V N 2.041 121.726 119.914 -0.382 0.000 2.453 149 V HA -0.199 3.921 4.120 0.001 0.000 0.247 149 V C 1.862 177.696 176.094 -0.432 0.000 1.048 149 V CA 1.649 63.706 62.300 -0.404 0.000 1.049 149 V CB -0.201 31.543 31.823 -0.132 0.000 0.672 149 V HN 0.257 nan 8.190 nan 0.000 0.457 150 K N -0.250 119.872 120.400 -0.463 0.000 2.097 150 K HA -0.116 4.205 4.320 0.001 0.000 0.206 150 K C 2.322 178.703 176.600 -0.364 0.000 1.049 150 K CA 1.651 57.610 56.287 -0.547 0.000 0.933 150 K CB -0.281 31.870 32.500 -0.582 0.000 0.717 150 K HN 0.437 nan 8.250 nan 0.000 0.442 151 S N 0.949 116.461 115.700 -0.312 0.000 2.382 151 S HA -0.144 4.326 4.470 0.001 0.000 0.228 151 S C 2.108 176.563 174.600 -0.241 0.000 1.027 151 S CA 1.203 59.261 58.200 -0.238 0.000 0.991 151 S CB -0.190 62.887 63.200 -0.206 0.000 0.823 151 S HN 0.431 nan 8.310 nan 0.000 0.469 152 A N 1.138 123.753 122.820 -0.342 0.000 1.933 152 A HA -0.053 4.267 4.320 0.001 0.000 0.218 152 A C 2.316 179.802 177.584 -0.163 0.000 1.175 152 A CA 1.438 53.316 52.037 -0.266 0.000 0.628 152 A CB -0.884 17.894 19.000 -0.370 0.000 0.814 152 A HN 0.342 nan 8.150 nan 0.000 0.444 153 V N -0.117 119.676 119.914 -0.202 0.000 2.287 153 V HA -0.250 3.871 4.120 0.001 0.000 0.248 153 V C 2.808 178.842 176.094 -0.100 0.000 1.053 153 V CA 2.419 64.629 62.300 -0.150 0.000 1.027 153 V CB -0.878 30.795 31.823 -0.250 0.000 0.646 153 V HN 0.572 nan 8.190 nan 0.000 0.447 154 S N 0.215 115.848 115.700 -0.112 0.000 2.368 154 S HA -0.171 4.299 4.470 0.001 0.000 0.225 154 S C 2.151 176.714 174.600 -0.061 0.000 1.030 154 S CA 1.423 59.580 58.200 -0.071 0.000 0.999 154 S CB -0.505 62.647 63.200 -0.079 0.000 0.844 154 S HN 0.663 nan 8.310 nan 0.000 0.459 155 A N 1.024 123.800 122.820 -0.073 0.000 2.067 155 A HA 0.270 4.591 4.320 0.001 0.000 0.219 155 A C 2.046 179.609 177.584 -0.036 0.000 1.158 155 A CA 1.290 53.297 52.037 -0.049 0.000 0.661 155 A CB -0.608 18.361 19.000 -0.051 0.000 0.801 155 A HN 0.491 nan 8.150 nan 0.000 0.452 156 A N -1.481 121.311 122.820 -0.046 0.000 2.238 156 A HA 0.341 4.661 4.320 0.001 0.000 0.208 156 A C 1.087 178.640 177.584 -0.053 0.000 1.177 156 A CA 1.115 53.125 52.037 -0.045 0.000 0.804 156 A CB -0.897 18.061 19.000 -0.071 0.000 0.823 156 A HN 0.834 nan 8.150 nan 0.000 0.482 157 T N -0.796 113.733 114.554 -0.041 0.000 4.194 157 T HA -0.153 4.197 4.350 0.001 0.000 0.339 157 T C -0.046 174.634 174.700 -0.034 0.000 0.757 157 T CA 1.186 63.269 62.100 -0.029 0.000 1.931 157 T CB -2.233 66.625 68.868 -0.017 0.000 1.886 157 T HN 0.439 nan 8.240 nan 0.000 0.878 158 L N 0.195 121.396 121.223 -0.037 0.000 2.322 158 L HA 0.626 4.966 4.340 0.001 0.000 0.269 158 L C 0.359 177.268 176.870 0.065 0.000 1.012 158 L CA -1.090 53.752 54.840 0.004 0.000 0.815 158 L CB 1.219 43.276 42.059 -0.002 0.000 1.295 158 L HN -0.019 nan 8.230 nan 0.000 0.438 159 E N 1.096 121.368 120.200 0.119 0.000 2.092 159 E HA 0.100 4.451 4.350 0.001 0.000 0.271 159 E C 0.193 176.932 176.600 0.231 0.000 0.919 159 E CA -0.332 56.142 56.400 0.124 0.000 0.760 159 E CB 1.395 31.138 29.700 0.073 0.000 1.106 159 E HN 0.429 nan 8.360 nan 0.000 0.408 160 F N 3.300 123.243 119.950 -0.011 0.000 2.202 160 F HA -0.240 4.288 4.527 0.001 0.000 0.301 160 F C 2.172 178.001 175.800 0.048 0.000 1.082 160 F CA 1.788 59.719 58.000 -0.115 0.000 1.313 160 F CB 0.044 38.884 39.000 -0.267 0.000 1.024 160 F HN 0.399 nan 8.300 nan 0.000 0.495 161 S N -0.395 115.315 115.700 0.017 0.000 2.440 161 S HA -0.182 4.289 4.470 0.001 0.000 0.238 161 S C 1.857 176.408 174.600 -0.081 0.000 1.010 161 S CA 0.883 59.043 58.200 -0.066 0.000 0.972 161 S CB -0.523 62.676 63.200 -0.002 0.000 0.774 161 S HN 0.393 nan 8.310 nan 0.000 0.501 162 K N 0.272 120.670 120.400 -0.003 0.000 2.243 162 K HA 0.197 4.518 4.320 0.001 0.000 0.201 162 K C 0.007 176.550 176.600 -0.096 0.000 1.051 162 K CA -0.010 56.253 56.287 -0.039 0.000 0.970 162 K CB -0.398 32.086 32.500 -0.026 0.000 0.755 162 K HN 0.416 nan 8.250 nan 0.000 0.465 163 F N 1.756 121.497 119.950 -0.349 0.000 2.595 163 F HA 0.008 4.536 4.527 0.001 0.000 0.359 163 F C 1.272 176.802 175.800 -0.450 0.000 1.147 163 F CA -0.216 57.542 58.000 -0.404 0.000 1.341 163 F CB 0.166 38.868 39.000 -0.497 0.000 1.104 163 F HN -0.162 nan 8.300 nan 0.000 0.603 164 I N 2.409 122.736 120.570 -0.405 0.000 2.342 164 I HA 0.088 4.258 4.170 0.001 0.000 0.291 164 I C 0.346 176.289 176.117 -0.289 0.000 1.010 164 I CA -0.306 60.728 61.300 -0.443 0.000 1.308 164 I CB 1.279 38.849 38.000 -0.717 0.000 1.400 164 I HN 0.462 nan 8.210 nan 0.000 0.488 165 S N 3.708 119.342 115.700 -0.111 0.000 2.565 165 S HA 0.152 4.623 4.470 0.001 0.000 0.276 165 S C 1.151 175.820 174.600 0.116 0.000 1.326 165 S CA -0.323 57.892 58.200 0.025 0.000 1.045 165 S CB 0.751 63.965 63.200 0.023 0.000 0.918 165 S HN 0.786 nan 8.310 nan 0.000 0.505 166 T N 1.506 116.184 114.554 0.206 0.000 3.086 166 T HA 0.166 4.516 4.350 0.001 0.000 0.250 166 T C 1.421 176.236 174.700 0.191 0.000 1.074 166 T CA 0.069 62.315 62.100 0.243 0.000 0.988 166 T CB -0.068 68.998 68.868 0.331 0.000 0.988 166 T HN 0.730 nan 8.240 nan 0.000 0.530 167 K N 1.758 122.247 120.400 0.149 0.000 2.217 167 K HA -0.017 4.304 4.320 0.001 0.000 0.202 167 K C 0.984 177.641 176.600 0.094 0.000 1.051 167 K CA 0.984 57.343 56.287 0.121 0.000 0.952 167 K CB 0.045 32.603 32.500 0.096 0.000 0.736 167 K HN 0.360 nan 8.250 nan 0.000 0.453 168 E N 0.941 121.190 120.200 0.081 0.000 2.423 168 E HA 0.072 4.422 4.350 0.001 0.000 0.198 168 E C -0.122 176.514 176.600 0.059 0.000 1.038 168 E CA -0.130 56.306 56.400 0.059 0.000 1.011 168 E CB 0.378 30.104 29.700 0.043 0.000 1.118 168 E HN 0.284 nan 8.360 nan 0.000 0.451 169 N N 1.452 120.198 118.700 0.077 0.000 2.230 169 N HA -0.013 4.728 4.740 0.001 0.000 0.202 169 N C 0.081 175.621 175.510 0.050 0.000 1.119 169 N CA 0.011 53.098 53.050 0.062 0.000 0.851 169 N CB -0.082 38.452 38.487 0.078 0.000 0.990 169 N HN 0.327 nan 8.380 nan 0.000 0.497 170 N N 0.012 118.746 118.700 0.057 0.000 2.714 170 N HA -0.209 4.531 4.740 0.001 0.000 0.253 170 N C -1.035 174.529 175.510 0.090 0.000 1.024 170 N CA -0.045 53.041 53.050 0.060 0.000 0.726 170 N CB -1.069 37.448 38.487 0.050 0.000 0.908 170 N HN 0.134 nan 8.380 nan 0.000 0.542 171 c N 0.274 118.917 118.600 0.071 0.000 2.349 171 c HA 0.932 5.502 4.570 0.001 0.000 0.361 171 c C 0.747 174.748 174.090 -0.150 0.000 1.189 171 c CA -0.154 56.181 56.329 0.010 0.000 2.155 171 c CB 1.376 43.824 42.510 -0.103 0.000 2.336 171 c HN 0.571 nan 8.230 nan 0.000 0.540 172 A N 0.758 123.331 122.820 -0.412 0.000 2.498 172 A HA 0.869 5.190 4.320 0.001 0.000 0.298 172 A C -1.903 175.321 177.584 -0.601 0.000 1.075 172 A CA -0.344 51.461 52.037 -0.386 0.000 0.714 172 A CB 0.849 19.678 19.000 -0.285 0.000 1.299 172 A HN 0.803 nan 8.150 nan 0.000 0.407 173 Y N 0.128 120.344 120.300 -0.141 0.000 2.442 173 Y HA 0.424 4.974 4.550 0.001 0.000 0.344 173 Y C -0.295 175.324 175.900 -0.470 0.000 0.976 173 Y CA -0.710 57.181 58.100 -0.348 0.000 1.040 173 Y CB 2.216 40.662 38.460 -0.025 0.000 1.228 173 Y HN 0.664 nan 8.280 nan 0.000 0.451 174 D N 2.361 122.288 120.400 -0.789 0.000 2.639 174 D HA 0.030 4.671 4.640 0.001 0.000 0.233 174 D C 0.616 176.787 176.300 -0.216 0.000 1.161 174 D CA -0.161 53.629 54.000 -0.349 0.000 1.003 174 D CB -0.107 40.611 40.800 -0.137 0.000 1.034 174 D HN 0.659 nan 8.370 nan 0.000 0.514 175 N N 1.459 120.090 118.700 -0.114 0.000 2.331 175 N HA -0.162 4.579 4.740 0.001 0.000 0.180 175 N C 0.800 176.276 175.510 -0.056 0.000 1.019 175 N CA 0.536 53.533 53.050 -0.088 0.000 0.881 175 N CB 0.061 38.533 38.487 -0.024 0.000 0.972 175 N HN 0.296 nan 8.380 nan 0.000 0.435 176 D N 1.005 121.384 120.400 -0.035 0.000 2.117 176 D HA -0.031 4.610 4.640 0.001 0.000 0.198 176 D C 1.587 177.877 176.300 -0.017 0.000 0.982 176 D CA 0.951 54.936 54.000 -0.026 0.000 0.828 176 D CB -0.017 40.771 40.800 -0.020 0.000 0.967 176 D HN 0.237 nan 8.370 nan 0.000 0.464 177 S N 0.631 116.330 115.700 -0.001 0.000 2.383 177 S HA -0.056 4.414 4.470 0.001 0.000 0.227 177 S C 2.244 176.868 174.600 0.041 0.000 1.026 177 S CA 0.333 58.536 58.200 0.004 0.000 0.981 177 S CB -0.136 63.060 63.200 -0.007 0.000 0.818 177 S HN 0.238 nan 8.310 nan 0.000 0.472 178 L N 1.169 122.429 121.223 0.062 0.000 2.042 178 L HA -0.174 4.167 4.340 0.001 0.000 0.210 178 L C 2.493 179.375 176.870 0.019 0.000 1.076 178 L CA 1.325 56.201 54.840 0.061 0.000 0.749 178 L CB -0.424 41.636 42.059 0.002 0.000 0.893 178 L HN 0.262 nan 8.230 nan 0.000 0.432 179 K N -0.267 120.125 120.400 -0.015 0.000 2.057 179 K HA -0.144 4.177 4.320 0.001 0.000 0.207 179 K C 2.312 178.908 176.600 -0.007 0.000 1.049 179 K CA 1.773 58.045 56.287 -0.025 0.000 0.931 179 K CB -0.143 32.332 32.500 -0.041 0.000 0.714 179 K HN 0.392 nan 8.250 nan 0.000 0.440 180 S N 0.935 116.632 115.700 -0.005 0.000 2.436 180 S HA -0.009 4.461 4.470 0.001 0.000 0.228 180 S C 1.947 176.551 174.600 0.007 0.000 1.014 180 S CA 0.442 58.640 58.200 -0.004 0.000 0.950 180 S CB -0.354 62.837 63.200 -0.014 0.000 0.784 180 S HN 0.168 nan 8.310 nan 0.000 0.504 181 L N 0.886 122.121 121.223 0.020 0.000 2.275 181 L HA 0.078 4.418 4.340 0.001 0.000 0.215 181 L C 2.206 179.106 176.870 0.050 0.000 1.119 181 L CA 0.605 55.469 54.840 0.040 0.000 0.790 181 L CB -0.596 41.510 42.059 0.077 0.000 0.919 181 L HN 0.332 nan 8.230 nan 0.000 0.443 182 L N -0.151 121.097 121.223 0.043 0.000 2.351 182 L HA -0.213 4.128 4.340 0.001 0.000 0.220 182 L C 2.355 179.250 176.870 0.042 0.000 1.127 182 L CA 1.740 56.610 54.840 0.049 0.000 0.786 182 L CB -0.739 41.346 42.059 0.043 0.000 0.914 182 L HN 0.491 nan 8.230 nan 0.000 0.443 183 T N -5.041 109.531 114.554 0.031 0.000 3.086 183 T HA 0.121 4.472 4.350 0.001 0.000 0.250 183 T C 0.880 175.595 174.700 0.026 0.000 1.074 183 T CA -0.355 61.759 62.100 0.023 0.000 0.988 183 T CB 0.329 69.205 68.868 0.014 0.000 0.988 183 T HN -0.072 nan 8.240 nan 0.000 0.530 184 K N 0.000 120.421 120.400 0.035 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.309 56.287 0.037 0.000 0.838 184 K CB 0.000 32.523 32.500 0.038 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543