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 1zof_1_H DATA FIRST_RESID 1 DATA SEQUENCE MVVTKLAPDF KAPAVLGNNE VDEHFELSKN LGKNGVILFF WPKDFTFVCP DATA SEQUENCE TEIIAFDKRV KDFHEKGFNV IGVSIDSEQV HFAWKNTPVE KGGIGQVSFP DATA SEQUENCE MVADITKSIS RDYDVLFEEA IALRGAFLID KNMKVRHAVI NDLPLGRNAD DATA SEQUENCE EMLRMVDALL HFEEHGEVCP AGWRK 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.608 32.600 0.012 0.000 1.302 2 V N 2.210 122.134 119.914 0.016 0.000 2.854 2 V HA 0.185 4.305 4.120 -0.000 0.000 0.236 2 V C 0.320 176.434 176.094 0.034 0.000 1.157 2 V CA 0.313 62.604 62.300 -0.016 0.000 1.187 2 V CB 1.085 32.907 31.823 -0.002 0.000 0.949 2 V HN 0.691 nan 8.190 nan 0.000 0.488 3 V N 2.782 122.755 119.914 0.100 0.000 2.788 3 V HA 0.163 4.283 4.120 -0.000 0.000 0.307 3 V C 1.490 177.629 176.094 0.076 0.000 1.069 3 V CA 1.810 64.181 62.300 0.118 0.000 1.173 3 V CB 0.208 32.112 31.823 0.136 0.000 0.925 3 V HN 0.978 nan 8.190 nan 0.000 0.492 4 T N 1.031 115.633 114.554 0.080 0.000 7.990 4 T HA -0.218 4.132 4.350 -0.000 0.000 0.305 4 T C 0.192 174.915 174.700 0.039 0.000 2.080 4 T CA 1.344 63.480 62.100 0.060 0.000 3.423 4 T CB -1.491 67.406 68.868 0.049 0.000 1.630 4 T HN 0.660 nan 8.240 nan 0.000 0.911 5 K N 0.837 121.250 120.400 0.022 0.000 2.132 5 K HA 0.748 5.068 4.320 -0.000 0.000 0.241 5 K C 0.492 177.086 176.600 -0.011 0.000 1.000 5 K CA -0.972 55.312 56.287 -0.004 0.000 0.911 5 K CB 0.925 33.406 32.500 -0.031 0.000 1.093 5 K HN 0.251 nan 8.250 nan 0.000 0.460 6 L N 1.850 123.058 121.223 -0.026 0.000 2.490 6 L HA -0.007 4.333 4.340 -0.000 0.000 0.274 6 L C 0.243 177.077 176.870 -0.061 0.000 1.201 6 L CA -0.271 54.552 54.840 -0.029 0.000 0.869 6 L CB 0.577 42.614 42.059 -0.035 0.000 1.123 6 L HN 0.757 nan 8.230 nan 0.000 0.484 7 A N 7.371 130.175 122.820 -0.027 0.000 2.451 7 A HA 0.352 4.672 4.320 -0.000 0.000 0.266 7 A C -2.073 175.473 177.584 -0.064 0.000 1.119 7 A CA -1.180 50.842 52.037 -0.025 0.000 0.786 7 A CB -0.399 18.668 19.000 0.112 0.000 1.061 7 A HN 0.446 nan 8.150 nan 0.000 0.503 8 P HA 0.059 nan 4.420 nan 0.000 0.267 8 P C -0.537 176.810 177.300 0.079 0.000 1.205 8 P CA 0.001 63.026 63.100 -0.126 0.000 0.765 8 P CB 0.805 32.332 31.700 -0.289 0.000 0.828 9 D N 2.460 122.872 120.400 0.020 0.000 2.411 9 D HA 0.507 5.146 4.640 -0.000 0.000 0.251 9 D C -0.448 175.913 176.300 0.103 0.000 1.201 9 D CA 0.057 54.021 54.000 -0.060 0.000 0.996 9 D CB 0.362 41.101 40.800 -0.102 0.000 1.101 9 D HN 0.306 nan 8.370 nan 0.000 0.504 10 F N -1.679 118.310 119.950 0.064 0.000 2.719 10 F HA 0.441 4.968 4.527 -0.000 0.000 0.309 10 F C -1.318 174.516 175.800 0.056 0.000 1.138 10 F CA -1.172 56.871 58.000 0.072 0.000 0.943 10 F CB 1.064 40.129 39.000 0.109 0.000 1.304 10 F HN 0.166 nan 8.300 nan 0.000 0.445 11 K N 2.198 122.853 120.400 0.425 0.000 2.664 11 K HA 0.837 5.157 4.320 -0.000 0.000 0.234 11 K C -1.639 175.148 176.600 0.312 0.000 0.980 11 K CA -0.331 56.148 56.287 0.321 0.000 0.996 11 K CB 1.087 33.700 32.500 0.189 0.000 1.190 11 K HN 1.153 nan 8.250 nan 0.000 0.479 12 A N 3.626 126.659 122.820 0.356 0.000 2.437 12 A HA 0.802 5.122 4.320 -0.000 0.000 0.292 12 A C -2.857 174.812 177.584 0.141 0.000 1.173 12 A CA -1.654 50.477 52.037 0.156 0.000 0.785 12 A CB 1.407 20.409 19.000 0.005 0.000 1.351 12 A HN 0.497 nan 8.150 nan 0.000 0.431 13 P HA 0.513 nan 4.420 nan 0.000 0.285 13 P C -0.831 176.456 177.300 -0.020 0.000 1.259 13 P CA 0.123 63.211 63.100 -0.019 0.000 0.794 13 P CB 1.611 33.259 31.700 -0.086 0.000 0.940 14 A N 3.372 126.176 122.820 -0.026 0.000 2.449 14 A HA 0.530 4.850 4.320 -0.000 0.000 0.302 14 A C -0.781 176.754 177.584 -0.081 0.000 1.048 14 A CA -0.726 51.238 52.037 -0.122 0.000 0.708 14 A CB 1.486 20.207 19.000 -0.465 0.000 1.274 14 A HN 0.284 nan 8.150 nan 0.000 0.410 15 V N 3.979 123.887 119.914 -0.010 0.000 2.389 15 V HA 0.205 4.325 4.120 -0.000 0.000 0.264 15 V C 0.634 176.699 176.094 -0.049 0.000 1.049 15 V CA -0.066 62.259 62.300 0.042 0.000 0.932 15 V CB 0.057 31.980 31.823 0.166 0.000 1.011 15 V HN 0.769 nan 8.190 nan 0.000 0.475 16 L N 3.634 124.842 121.223 -0.026 0.000 2.425 16 L HA 0.256 4.596 4.340 -0.000 0.000 0.225 16 L C 2.011 178.851 176.870 -0.051 0.000 1.222 16 L CA 0.643 55.461 54.840 -0.037 0.000 0.832 16 L CB -0.167 41.908 42.059 0.026 0.000 1.238 16 L HN 0.691 nan 8.230 nan 0.000 0.533 17 G N 0.057 108.841 108.800 -0.027 0.000 2.394 17 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.214 17 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.214 17 G C 1.024 175.900 174.900 -0.039 0.000 1.176 17 G CA 0.762 45.831 45.100 -0.052 0.000 0.786 17 G HN 0.842 nan 8.290 nan 0.000 0.533 18 N N 0.247 118.951 118.700 0.006 0.000 2.567 18 N HA -0.001 4.739 4.740 -0.000 0.000 0.195 18 N C 0.850 176.379 175.510 0.032 0.000 1.242 18 N CA 0.751 53.810 53.050 0.016 0.000 0.884 18 N CB -0.231 38.279 38.487 0.038 0.000 1.007 18 N HN 0.205 nan 8.380 nan 0.000 0.450 19 N N -0.948 117.769 118.700 0.029 0.000 2.900 19 N HA -0.229 4.511 4.740 -0.000 0.000 0.240 19 N C -1.031 174.623 175.510 0.240 0.000 0.953 19 N CA 1.587 54.706 53.050 0.115 0.000 0.950 19 N CB -1.321 37.192 38.487 0.043 0.000 1.102 19 N HN 0.926 nan 8.380 nan 0.000 0.593 20 E N 0.102 120.385 120.200 0.139 0.000 2.313 20 E HA 0.404 4.754 4.350 -0.000 0.000 0.276 20 E C 0.523 177.173 176.600 0.084 0.000 1.031 20 E CA -0.811 55.658 56.400 0.115 0.000 0.857 20 E CB 1.504 31.250 29.700 0.078 0.000 1.040 20 E HN 0.141 nan 8.360 nan 0.000 0.408 21 V N 0.421 120.363 119.914 0.047 0.000 2.530 21 V HA 0.229 4.349 4.120 -0.000 0.000 0.282 21 V C -0.111 175.997 176.094 0.023 0.000 1.048 21 V CA -0.745 61.567 62.300 0.021 0.000 0.997 21 V CB 1.328 33.131 31.823 -0.032 0.000 0.987 21 V HN 0.779 nan 8.190 nan 0.000 0.477 22 D N 3.759 124.183 120.400 0.040 0.000 2.274 22 D HA 0.222 4.862 4.640 -0.000 0.000 0.239 22 D C 0.793 177.112 176.300 0.032 0.000 1.104 22 D CA -0.284 53.767 54.000 0.084 0.000 0.840 22 D CB 1.946 42.862 40.800 0.193 0.000 1.100 22 D HN 0.702 nan 8.370 nan 0.000 0.477 23 E N 2.416 122.590 120.200 -0.043 0.000 2.072 23 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 23 E C 0.069 176.412 176.600 -0.429 0.000 0.985 23 E CA 1.124 57.354 56.400 -0.283 0.000 0.801 23 E CB -0.018 29.428 29.700 -0.424 0.000 0.750 23 E HN 0.590 nan 8.360 nan 0.000 0.452 24 H N -1.121 118.021 119.070 0.122 0.000 2.317 24 H HA 0.196 4.752 4.556 -0.000 0.000 0.231 24 H C -0.888 174.546 175.328 0.176 0.000 1.442 24 H CA -0.548 55.579 56.048 0.130 0.000 1.336 24 H CB -0.588 29.218 29.762 0.073 0.000 1.533 24 H HN -0.076 nan 8.280 nan 0.000 0.522 25 F N 1.826 121.859 119.950 0.138 0.000 2.504 25 F HA 0.153 4.680 4.527 -0.000 0.000 0.369 25 F C 0.282 176.181 175.800 0.166 0.000 1.082 25 F CA -0.113 57.973 58.000 0.143 0.000 1.216 25 F CB 0.466 39.560 39.000 0.157 0.000 1.108 25 F HN 0.315 nan 8.300 nan 0.000 0.554 26 E N 6.162 126.093 120.200 -0.448 0.000 2.155 26 E HA 0.141 4.491 4.350 -0.000 0.000 0.264 26 E C 0.522 176.675 176.600 -0.745 0.000 0.886 26 E CA -0.640 55.511 56.400 -0.416 0.000 0.752 26 E CB 1.648 31.203 29.700 -0.243 0.000 1.133 26 E HN 0.789 nan 8.360 nan 0.000 0.414 27 L N 4.007 124.688 121.223 -0.904 0.000 1.991 27 L HA -0.299 4.040 4.340 -0.000 0.000 0.221 27 L C 2.081 178.665 176.870 -0.477 0.000 1.079 27 L CA 2.865 57.198 54.840 -0.845 0.000 0.778 27 L CB -0.830 40.545 42.059 -1.140 0.000 0.893 27 L HN 0.639 nan 8.230 nan 0.000 0.437 28 S N -1.458 114.019 115.700 -0.372 0.000 2.419 28 S HA -0.201 4.269 4.470 -0.000 0.000 0.233 28 S C 1.801 176.276 174.600 -0.207 0.000 1.016 28 S CA 1.267 59.330 58.200 -0.229 0.000 0.974 28 S CB -0.655 62.442 63.200 -0.171 0.000 0.786 28 S HN 0.606 nan 8.310 nan 0.000 0.492 29 K N 1.286 121.533 120.400 -0.255 0.000 2.458 29 K HA 0.234 4.554 4.320 -0.000 0.000 0.194 29 K C 0.034 176.504 176.600 -0.217 0.000 1.024 29 K CA 0.036 56.202 56.287 -0.202 0.000 1.108 29 K CB 0.034 32.425 32.500 -0.181 0.000 0.846 29 K HN 0.328 nan 8.250 nan 0.000 0.518 30 N N 1.025 119.560 118.700 -0.275 0.000 2.553 30 N HA 0.153 4.893 4.740 -0.000 0.000 0.298 30 N C -0.738 174.720 175.510 -0.087 0.000 1.596 30 N CA -0.034 52.900 53.050 -0.195 0.000 0.910 30 N CB 0.895 39.163 38.487 -0.365 0.000 1.336 30 N HN 0.047 nan 8.380 nan 0.000 0.497 31 L N -0.083 121.084 121.223 -0.093 0.000 2.399 31 L HA 0.523 4.863 4.340 -0.000 0.000 0.265 31 L C 1.457 178.285 176.870 -0.071 0.000 1.089 31 L CA -0.730 54.069 54.840 -0.067 0.000 0.802 31 L CB 0.949 42.959 42.059 -0.083 0.000 1.180 31 L HN 0.075 nan 8.230 nan 0.000 0.454 32 G N 0.302 109.050 108.800 -0.086 0.000 2.588 32 G HA2 0.095 4.055 3.960 -0.000 0.000 0.278 32 G HA3 0.095 4.055 3.960 -0.000 0.000 0.278 32 G C 0.720 175.522 174.900 -0.163 0.000 1.307 32 G CA -0.281 44.748 45.100 -0.118 0.000 1.016 32 G HN 0.865 nan 8.290 nan 0.000 0.503 33 K N -1.694 118.612 120.400 -0.157 0.000 2.217 33 K HA 0.025 4.345 4.320 -0.000 0.000 0.202 33 K C 1.213 177.692 176.600 -0.203 0.000 1.051 33 K CA 1.605 57.811 56.287 -0.136 0.000 0.952 33 K CB -0.030 32.420 32.500 -0.084 0.000 0.736 33 K HN 0.471 nan 8.250 nan 0.000 0.453 34 N N 0.113 118.579 118.700 -0.390 0.000 2.184 34 N HA 0.166 4.906 4.740 -0.000 0.000 0.206 34 N C -0.027 175.000 175.510 -0.805 0.000 1.151 34 N CA -0.074 52.646 53.050 -0.551 0.000 0.878 34 N CB 1.342 39.453 38.487 -0.627 0.000 1.014 34 N HN 0.423 nan 8.380 nan 0.000 0.512 35 G N 0.191 108.624 108.800 -0.613 0.000 2.297 35 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.209 35 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.209 35 G C -1.549 173.255 174.900 -0.160 0.000 1.267 35 G CA -0.722 44.182 45.100 -0.327 0.000 1.127 35 G HN 0.012 nan 8.290 nan 0.000 0.498 36 V N 0.041 120.072 119.914 0.196 0.000 3.264 36 V HA 0.600 4.720 4.120 -0.000 0.000 0.294 36 V C -1.056 175.214 176.094 0.293 0.000 1.429 36 V CA -0.872 61.594 62.300 0.277 0.000 1.053 36 V CB 2.071 33.972 31.823 0.130 0.000 1.128 36 V HN 0.897 nan 8.190 nan 0.000 0.452 37 I N 3.128 123.768 120.570 0.116 0.000 2.354 37 I HA 0.461 4.631 4.170 -0.000 0.000 0.286 37 I C -0.564 175.555 176.117 0.004 0.000 1.007 37 I CA -0.424 60.870 61.300 -0.010 0.000 1.167 37 I CB 1.190 38.991 38.000 -0.332 0.000 1.320 37 I HN 0.419 nan 8.210 nan 0.000 0.458 38 L N 9.229 130.514 121.223 0.103 0.000 2.282 38 L HA 0.642 4.982 4.340 -0.000 0.000 0.288 38 L C -0.803 176.116 176.870 0.081 0.000 1.033 38 L CA -0.130 54.737 54.840 0.044 0.000 0.807 38 L CB 0.828 42.924 42.059 0.061 0.000 1.209 38 L HN 0.420 nan 8.230 nan 0.000 0.423 39 F N 2.961 122.692 119.950 -0.365 0.000 2.599 39 F HA 0.797 5.324 4.527 -0.000 0.000 0.311 39 F C -1.452 174.154 175.800 -0.324 0.000 1.076 39 F CA -1.069 56.772 58.000 -0.265 0.000 0.937 39 F CB 1.070 39.726 39.000 -0.573 0.000 1.282 39 F HN 0.267 nan 8.300 nan 0.000 0.460 40 F N 1.126 121.114 119.950 0.063 0.000 2.585 40 F HA 0.774 5.301 4.527 -0.000 0.000 0.350 40 F C -0.975 174.992 175.800 0.278 0.000 1.074 40 F CA -1.030 56.934 58.000 -0.061 0.000 1.032 40 F CB 1.790 40.768 39.000 -0.037 0.000 1.330 40 F HN 0.811 nan 8.300 nan 0.000 0.495 41 W N -0.354 121.088 121.300 0.237 0.000 3.901 41 W HA 0.547 5.207 4.660 -0.000 0.000 0.274 41 W C -3.009 173.602 176.519 0.153 0.000 1.278 41 W CA -1.818 55.651 57.345 0.207 0.000 1.235 41 W CB -0.090 29.512 29.460 0.237 0.000 1.261 41 W HN 0.149 nan 8.180 nan 0.000 0.546 42 P HA -0.214 nan 4.420 nan 0.000 0.207 42 P C -0.505 176.864 177.300 0.115 0.000 1.115 42 P CA 2.949 66.144 63.100 0.158 0.000 0.956 42 P CB 0.164 31.954 31.700 0.149 0.000 0.774 43 K N -2.921 117.633 120.400 0.257 0.000 2.575 43 K HA 0.401 4.721 4.320 -0.000 0.000 0.279 43 K C -1.378 175.272 176.600 0.083 0.000 0.969 43 K CA -0.968 55.404 56.287 0.141 0.000 0.868 43 K CB 1.064 33.551 32.500 -0.022 0.000 1.457 43 K HN -0.261 nan 8.250 nan 0.000 0.426 44 D N 0.367 120.662 120.400 -0.176 0.000 2.377 44 D HA 0.235 4.875 4.640 -0.000 0.000 0.245 44 D C -0.038 175.573 176.300 -1.148 0.000 1.196 44 D CA -0.089 53.177 54.000 -1.223 0.000 0.962 44 D CB -0.081 40.254 40.800 -0.775 0.000 1.127 44 D HN 0.560 nan 8.370 nan 0.000 0.471 45 F N -1.165 117.626 119.950 -1.931 0.000 3.079 45 F HA -0.259 4.268 4.527 -0.000 0.000 0.274 45 F C 1.192 176.792 175.800 -0.333 0.000 0.940 45 F CA 0.651 58.203 58.000 -0.746 0.000 0.932 45 F CB -2.296 36.447 39.000 -0.429 0.000 0.891 45 F HN 0.180 nan 8.300 nan 0.000 0.722 46 T N -0.888 113.561 114.554 -0.175 0.000 2.795 46 T HA 0.160 4.510 4.350 -0.000 0.000 0.314 46 T C 1.398 176.189 174.700 0.151 0.000 1.069 46 T CA 0.136 62.183 62.100 -0.088 0.000 1.071 46 T CB 0.504 69.424 68.868 0.087 0.000 0.988 46 T HN 0.250 nan 8.240 nan 0.000 0.543 47 F N 1.326 121.344 119.950 0.113 0.000 2.530 47 F HA 0.178 4.704 4.527 -0.000 0.000 0.292 47 F C 1.704 177.561 175.800 0.096 0.000 1.109 47 F CA -0.425 57.636 58.000 0.102 0.000 1.450 47 F CB 0.183 39.227 39.000 0.073 0.000 1.114 47 F HN 0.325 nan 8.300 nan 0.000 0.560 48 V N -0.061 120.009 119.914 0.260 0.000 5.419 48 V HA 0.097 4.217 4.120 -0.000 0.000 0.270 48 V C 0.055 176.242 176.094 0.154 0.000 1.335 48 V CA -0.188 62.215 62.300 0.172 0.000 0.646 48 V CB 1.146 33.043 31.823 0.125 0.000 1.265 48 V HN 0.140 nan 8.190 nan 0.000 0.359 49 C N 0.402 119.768 119.300 0.110 0.000 2.454 49 C HA 0.532 4.992 4.460 -0.000 0.000 0.336 49 C C -2.007 173.028 174.990 0.075 0.000 1.189 49 C CA -0.618 58.448 59.018 0.081 0.000 1.877 49 C CB 0.856 28.619 27.740 0.037 0.000 2.348 49 C HN 0.708 nan 8.230 nan 0.000 0.508 50 P HA 0.046 nan 4.420 nan 0.000 0.253 50 P C 1.363 178.618 177.300 -0.076 0.000 1.508 50 P CA 0.498 63.563 63.100 -0.058 0.000 0.883 50 P CB -0.191 31.350 31.700 -0.265 0.000 1.519 51 T N -2.096 112.442 114.554 -0.026 0.000 2.634 51 T HA -0.360 3.990 4.350 -0.000 0.000 0.256 51 T C 1.634 176.304 174.700 -0.050 0.000 1.131 51 T CA 1.582 63.660 62.100 -0.037 0.000 1.149 51 T CB -0.902 67.960 68.868 -0.009 0.000 0.849 51 T HN 0.111 nan 8.240 nan 0.000 0.457 52 E N 1.422 121.631 120.200 0.014 0.000 2.007 52 E HA -0.105 4.245 4.350 -0.000 0.000 0.203 52 E C 2.352 178.984 176.600 0.053 0.000 1.020 52 E CA 1.702 58.157 56.400 0.092 0.000 0.845 52 E CB -0.656 29.213 29.700 0.283 0.000 0.779 52 E HN 0.641 nan 8.360 nan 0.000 0.466 53 I N 1.256 121.821 120.570 -0.009 0.000 2.236 53 I HA -0.293 3.877 4.170 -0.000 0.000 0.249 53 I C 2.444 178.545 176.117 -0.026 0.000 1.102 53 I CA 1.144 62.421 61.300 -0.038 0.000 1.365 53 I CB -0.606 37.127 38.000 -0.445 0.000 1.051 53 I HN 0.121 nan 8.210 nan 0.000 0.420 54 I N 0.241 120.744 120.570 -0.111 0.000 2.060 54 I HA -0.321 3.849 4.170 -0.000 0.000 0.233 54 I C 2.770 178.821 176.117 -0.110 0.000 1.054 54 I CA 1.497 62.731 61.300 -0.110 0.000 1.318 54 I CB -0.832 37.096 38.000 -0.122 0.000 1.054 54 I HN 0.226 nan 8.210 nan 0.000 0.395 55 A N 0.975 123.695 122.820 -0.167 0.000 1.909 55 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 55 A C 2.180 179.574 177.584 -0.316 0.000 1.223 55 A CA 2.219 54.099 52.037 -0.262 0.000 0.658 55 A CB -1.377 17.407 19.000 -0.359 0.000 0.831 55 A HN 0.382 nan 8.150 nan 0.000 0.462 56 F N -0.095 119.654 119.950 -0.334 0.000 2.126 56 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 56 F C 2.143 177.756 175.800 -0.312 0.000 1.096 56 F CA 1.942 59.652 58.000 -0.484 0.000 1.255 56 F CB -0.654 37.657 39.000 -1.149 0.000 0.997 56 F HN 0.418 nan 8.300 nan 0.000 0.479 57 D N -0.114 120.317 120.400 0.051 0.000 2.218 57 D HA -0.151 4.489 4.640 -0.000 0.000 0.204 57 D C 1.853 178.198 176.300 0.074 0.000 0.976 57 D CA 1.054 55.185 54.000 0.217 0.000 0.853 57 D CB 0.046 41.020 40.800 0.289 0.000 0.939 57 D HN -0.066 nan 8.370 nan 0.000 0.481 58 K N -0.098 120.295 120.400 -0.013 0.000 2.365 58 K HA 0.032 4.352 4.320 -0.000 0.000 0.199 58 K C 1.638 178.197 176.600 -0.067 0.000 1.045 58 K CA 0.496 56.752 56.287 -0.052 0.000 0.962 58 K CB 0.097 32.543 32.500 -0.089 0.000 0.759 58 K HN 0.126 nan 8.250 nan 0.000 0.469 59 R N 0.101 120.576 120.500 -0.042 0.000 2.335 59 R HA 0.038 4.378 4.340 -0.000 0.000 0.210 59 R C 1.968 178.326 176.300 0.097 0.000 0.892 59 R CA 0.269 56.333 56.100 -0.059 0.000 1.048 59 R CB -0.556 29.669 30.300 -0.125 0.000 1.067 59 R HN 0.063 nan 8.270 nan 0.000 0.524 60 V N -0.411 119.579 119.914 0.126 0.000 2.311 60 V HA -0.353 3.767 4.120 -0.000 0.000 0.256 60 V C 1.592 177.534 176.094 -0.254 0.000 1.077 60 V CA 1.723 64.044 62.300 0.035 0.000 1.067 60 V CB -0.377 31.450 31.823 0.006 0.000 0.659 60 V HN 0.072 nan 8.190 nan 0.000 0.451 61 K N 0.456 120.746 120.400 -0.184 0.000 2.062 61 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 61 K C 1.935 178.512 176.600 -0.039 0.000 1.051 61 K CA 1.560 57.752 56.287 -0.158 0.000 0.941 61 K CB -0.865 31.594 32.500 -0.069 0.000 0.719 61 K HN 0.625 nan 8.250 nan 0.000 0.440 62 D N 0.475 120.822 120.400 -0.088 0.000 2.123 62 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 62 D C 1.968 178.214 176.300 -0.090 0.000 0.992 62 D CA 1.015 54.928 54.000 -0.145 0.000 0.833 62 D CB -0.314 40.301 40.800 -0.309 0.000 0.954 62 D HN 0.098 nan 8.370 nan 0.000 0.455 63 F N 0.951 120.930 119.950 0.049 0.000 2.146 63 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 63 F C 2.517 178.510 175.800 0.321 0.000 1.096 63 F CA 0.941 59.042 58.000 0.168 0.000 1.275 63 F CB -0.659 38.450 39.000 0.183 0.000 1.008 63 F HN 0.041 nan 8.300 nan 0.000 0.480 64 H N 0.307 119.565 119.070 0.313 0.000 2.352 64 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 64 H C 2.044 177.475 175.328 0.171 0.000 1.097 64 H CA 1.596 57.776 56.048 0.219 0.000 1.311 64 H CB -0.744 29.114 29.762 0.160 0.000 1.377 64 H HN 0.359 nan 8.280 nan 0.000 0.504 65 E N 0.240 120.603 120.200 0.271 0.000 2.204 65 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 65 E C 1.391 178.092 176.600 0.168 0.000 0.990 65 E CA 0.688 57.185 56.400 0.163 0.000 0.821 65 E CB 0.160 29.913 29.700 0.089 0.000 0.750 65 E HN 0.241 nan 8.360 nan 0.000 0.477 66 K N -0.490 120.055 120.400 0.241 0.000 2.404 66 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 66 K C 1.001 177.855 176.600 0.423 0.000 1.023 66 K CA 0.603 57.074 56.287 0.307 0.000 1.094 66 K CB 0.949 33.635 32.500 0.310 0.000 0.841 66 K HN 0.264 nan 8.250 nan 0.000 0.523 67 G N 1.198 110.176 108.800 0.297 0.000 2.132 67 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.234 67 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.234 67 G C -0.167 174.693 174.900 -0.067 0.000 0.989 67 G CA -0.232 44.922 45.100 0.089 0.000 0.676 67 G HN 0.230 nan 8.290 nan 0.000 0.522 68 F N 0.512 120.583 119.950 0.202 0.000 2.522 68 F HA 0.549 5.076 4.527 -0.000 0.000 0.324 68 F C 0.601 176.536 175.800 0.225 0.000 1.077 68 F CA -0.924 57.192 58.000 0.193 0.000 0.944 68 F CB 1.621 40.766 39.000 0.241 0.000 1.175 68 F HN 0.023 nan 8.300 nan 0.000 0.468 69 N N 0.292 119.162 118.700 0.283 0.000 2.443 69 N HA 0.671 5.411 4.740 -0.000 0.000 0.293 69 N C -1.649 173.970 175.510 0.182 0.000 1.159 69 N CA -0.837 52.372 53.050 0.265 0.000 0.904 69 N CB 2.188 40.773 38.487 0.164 0.000 1.214 69 N HN 0.149 nan 8.380 nan 0.000 0.513 70 V N 2.327 122.355 119.914 0.191 0.000 2.459 70 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 70 V C -0.300 175.881 176.094 0.145 0.000 1.029 70 V CA -0.483 61.823 62.300 0.010 0.000 0.874 70 V CB 1.078 32.817 31.823 -0.140 0.000 0.985 70 V HN 0.530 nan 8.190 nan 0.000 0.438 71 I N 3.775 124.399 120.570 0.090 0.000 2.500 71 I HA 0.589 4.759 4.170 -0.000 0.000 0.286 71 I C 0.432 176.405 176.117 -0.241 0.000 1.063 71 I CA -0.285 61.070 61.300 0.092 0.000 1.062 71 I CB 2.040 40.161 38.000 0.202 0.000 1.223 71 I HN 0.729 nan 8.210 nan 0.000 0.435 72 G N 4.845 113.406 108.800 -0.399 0.000 2.400 72 G HA2 0.701 4.661 3.960 -0.000 0.000 0.333 72 G HA3 0.701 4.661 3.960 -0.000 0.000 0.333 72 G C -0.954 173.529 174.900 -0.695 0.000 1.143 72 G CA -0.577 43.821 45.100 -1.169 0.000 0.914 72 G HN 0.497 nan 8.290 nan 0.000 0.480 73 V N -0.709 118.550 119.914 -1.091 0.000 3.007 73 V HA 0.943 5.063 4.120 -0.000 0.000 0.311 73 V C -0.596 174.738 176.094 -1.266 0.000 1.120 73 V CA -0.502 61.204 62.300 -0.991 0.000 0.980 73 V CB 1.807 33.074 31.823 -0.928 0.000 1.033 73 V HN 1.187 nan 8.190 nan 0.000 0.429 74 S N 2.345 117.528 115.700 -0.861 0.000 2.556 74 S HA 0.546 5.016 4.470 -0.000 0.000 0.271 74 S C 0.203 174.594 174.600 -0.347 0.000 1.135 74 S CA -0.083 57.650 58.200 -0.778 0.000 0.858 74 S CB 1.562 64.187 63.200 -0.958 0.000 1.114 74 S HN 1.819 nan 8.310 nan 0.000 0.468 75 I N 0.479 120.907 120.570 -0.238 0.000 3.456 75 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 75 I C 0.283 176.304 176.117 -0.160 0.000 1.307 75 I CA 0.237 61.444 61.300 -0.157 0.000 1.333 75 I CB -0.839 37.108 38.000 -0.089 0.000 1.032 75 I HN 0.345 nan 8.210 nan 0.000 0.506 76 D N 1.647 121.936 120.400 -0.186 0.000 2.283 76 D HA 0.233 4.873 4.640 -0.000 0.000 0.248 76 D C 0.485 176.569 176.300 -0.360 0.000 1.072 76 D CA 0.162 54.049 54.000 -0.187 0.000 0.929 76 D CB 1.535 42.301 40.800 -0.057 0.000 1.182 76 D HN 0.392 nan 8.370 nan 0.000 0.433 77 S N 0.661 116.212 115.700 -0.249 0.000 2.596 77 S HA -0.035 4.435 4.470 -0.000 0.000 0.260 77 S C 1.269 175.655 174.600 -0.356 0.000 1.336 77 S CA -0.436 57.615 58.200 -0.248 0.000 0.993 77 S CB 0.972 64.096 63.200 -0.126 0.000 0.923 77 S HN 0.532 nan 8.310 nan 0.000 0.567 78 E N 0.804 120.859 120.200 -0.241 0.000 2.274 78 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 78 E C 1.500 178.122 176.600 0.038 0.000 0.996 78 E CA 0.714 57.036 56.400 -0.131 0.000 0.840 78 E CB -0.486 29.173 29.700 -0.069 0.000 0.772 78 E HN 0.773 nan 8.360 nan 0.000 0.491 79 Q N 1.428 121.229 119.800 0.003 0.000 1.993 79 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 79 Q C 2.552 178.681 176.000 0.216 0.000 0.984 79 Q CA 1.660 57.502 55.803 0.066 0.000 0.837 79 Q CB -1.364 27.383 28.738 0.015 0.000 0.902 79 Q HN 0.325 nan 8.270 nan 0.000 0.423 80 V N 1.401 121.420 119.914 0.175 0.000 2.469 80 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 80 V C 2.130 178.494 176.094 0.449 0.000 1.064 80 V CA 1.993 64.483 62.300 0.316 0.000 1.066 80 V CB -0.498 31.452 31.823 0.212 0.000 0.667 80 V HN 0.275 nan 8.190 nan 0.000 0.461 81 H N -0.470 118.747 119.070 0.245 0.000 2.270 81 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 81 H C 1.932 177.434 175.328 0.290 0.000 1.077 81 H CA 2.222 58.428 56.048 0.263 0.000 1.294 81 H CB -0.965 28.908 29.762 0.185 0.000 1.371 81 H HN 0.580 nan 8.280 nan 0.000 0.491 82 F N 0.952 121.054 119.950 0.253 0.000 2.063 82 F HA -0.295 4.231 4.527 -0.000 0.000 0.298 82 F C 2.547 178.462 175.800 0.192 0.000 1.109 82 F CA 1.786 59.879 58.000 0.155 0.000 1.212 82 F CB -0.724 38.343 39.000 0.112 0.000 0.973 82 F HN 0.190 nan 8.300 nan 0.000 0.480 83 A N 0.100 123.229 122.820 0.515 0.000 1.859 83 A HA -0.328 3.992 4.320 -0.000 0.000 0.218 83 A C 2.107 179.985 177.584 0.491 0.000 1.209 83 A CA 2.015 54.351 52.037 0.499 0.000 0.639 83 A CB -1.981 17.388 19.000 0.614 0.000 0.835 83 A HN 0.700 nan 8.150 nan 0.000 0.450 84 W N 0.614 121.992 121.300 0.130 0.000 2.325 84 W HA -0.185 4.475 4.660 0.000 0.000 0.299 84 W C 2.297 178.669 176.519 -0.244 0.000 1.215 84 W CA 1.933 59.011 57.345 -0.446 0.000 1.244 84 W CB -0.415 28.586 29.460 -0.766 0.000 1.140 84 W HN 0.405 nan 8.180 nan 0.000 0.523 85 K N -0.587 119.787 120.400 -0.044 0.000 2.148 85 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 85 K C 1.566 178.034 176.600 -0.220 0.000 1.050 85 K CA 1.358 57.505 56.287 -0.233 0.000 0.942 85 K CB -0.276 32.062 32.500 -0.271 0.000 0.724 85 K HN 0.085 nan 8.250 nan 0.000 0.446 86 N N 0.009 118.602 118.700 -0.178 0.000 2.336 86 N HA -0.021 4.719 4.740 -0.000 0.000 0.189 86 N C -0.369 175.136 175.510 -0.008 0.000 1.113 86 N CA 0.394 53.356 53.050 -0.147 0.000 0.858 86 N CB 0.722 39.075 38.487 -0.223 0.000 0.970 86 N HN 0.003 nan 8.380 nan 0.000 0.471 87 T N 3.205 117.808 114.554 0.082 0.000 2.794 87 T HA 0.223 4.573 4.350 -0.000 0.000 0.296 87 T C -2.471 172.264 174.700 0.059 0.000 0.949 87 T CA -1.099 61.097 62.100 0.160 0.000 1.101 87 T CB 1.571 70.680 68.868 0.403 0.000 0.905 87 T HN -0.046 nan 8.240 nan 0.000 0.516 88 P HA -0.037 nan 4.420 nan 0.000 0.261 88 P C 1.415 178.717 177.300 0.003 0.000 1.183 88 P CA -0.124 62.981 63.100 0.009 0.000 0.761 88 P CB 0.322 32.035 31.700 0.021 0.000 0.785 89 V N 3.225 123.112 119.914 -0.044 0.000 2.313 89 V HA -0.327 3.793 4.120 -0.000 0.000 0.253 89 V C 1.742 177.825 176.094 -0.018 0.000 1.070 89 V CA 2.349 64.611 62.300 -0.064 0.000 1.057 89 V CB -1.251 30.520 31.823 -0.087 0.000 0.653 89 V HN 0.573 nan 8.190 nan 0.000 0.450 90 E N 1.326 121.525 120.200 -0.002 0.000 2.208 90 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 90 E C 1.851 178.476 176.600 0.042 0.000 0.988 90 E CA 1.242 57.650 56.400 0.014 0.000 0.828 90 E CB -0.514 29.190 29.700 0.007 0.000 0.763 90 E HN 0.711 nan 8.360 nan 0.000 0.478 91 K N 0.366 120.801 120.400 0.058 0.000 2.522 91 K HA 0.128 4.448 4.320 -0.000 0.000 0.194 91 K C 0.823 177.513 176.600 0.151 0.000 1.026 91 K CA 0.448 56.790 56.287 0.091 0.000 1.119 91 K CB 0.170 32.726 32.500 0.094 0.000 0.856 91 K HN 0.381 nan 8.250 nan 0.000 0.513 92 G N 0.666 109.553 108.800 0.144 0.000 2.234 92 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.235 92 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.235 92 G C 0.599 175.651 174.900 0.253 0.000 0.997 92 G CA -0.270 44.964 45.100 0.223 0.000 0.623 92 G HN 0.526 nan 8.290 nan 0.000 0.514 93 G N -0.409 108.499 108.800 0.181 0.000 2.746 93 G HA2 0.382 4.342 3.960 -0.000 0.000 0.265 93 G HA3 0.382 4.342 3.960 -0.000 0.000 0.265 93 G C 0.907 175.604 174.900 -0.339 0.000 1.268 93 G CA 0.555 45.686 45.100 0.051 0.000 0.958 93 G HN 0.727 nan 8.290 nan 0.000 0.577 94 I N -0.350 119.822 120.570 -0.664 0.000 4.187 94 I HA 0.373 4.543 4.170 -0.000 0.000 0.326 94 I C 1.315 177.141 176.117 -0.486 0.000 1.302 94 I CA 1.304 62.084 61.300 -0.867 0.000 1.196 94 I CB -0.287 36.816 38.000 -1.495 0.000 1.095 94 I HN 1.177 nan 8.210 nan 0.000 0.411 95 G N 1.235 109.832 108.800 -0.339 0.000 2.731 95 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.686 95 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.686 95 G C -0.155 174.587 174.900 -0.263 0.000 1.395 95 G CA -0.586 44.370 45.100 -0.240 0.000 0.870 95 G HN 0.177 nan 8.290 nan 0.000 0.591 96 Q N 0.615 120.291 119.800 -0.207 0.000 2.736 96 Q HA 0.243 4.583 4.340 -0.000 0.000 0.234 96 Q C 1.517 177.393 176.000 -0.206 0.000 1.354 96 Q CA 0.497 56.175 55.803 -0.209 0.000 0.891 96 Q CB -0.243 28.401 28.738 -0.156 0.000 1.665 96 Q HN 1.213 nan 8.270 nan 0.000 0.563 97 V N 0.305 120.044 119.914 -0.292 0.000 3.332 97 V HA 0.021 4.141 4.120 -0.000 0.000 0.305 97 V C 1.123 177.071 176.094 -0.244 0.000 1.114 97 V CA 0.611 62.733 62.300 -0.298 0.000 1.194 97 V CB 0.975 32.452 31.823 -0.578 0.000 1.027 97 V HN 0.611 nan 8.190 nan 0.000 0.492 98 S N 0.880 116.533 115.700 -0.078 0.000 2.577 98 S HA 0.337 4.807 4.470 -0.000 0.000 0.219 98 S C 0.027 174.719 174.600 0.153 0.000 0.962 98 S CA -0.240 57.985 58.200 0.040 0.000 0.921 98 S CB -0.832 62.426 63.200 0.098 0.000 0.789 98 S HN 1.016 nan 8.310 nan 0.000 0.497 99 F N -0.675 119.299 119.950 0.040 0.000 2.579 99 F HA 0.885 5.412 4.527 -0.000 0.000 0.324 99 F C -3.448 172.356 175.800 0.007 0.000 1.058 99 F CA -3.541 54.502 58.000 0.072 0.000 0.944 99 F CB -0.089 38.984 39.000 0.122 0.000 1.245 99 F HN -0.289 nan 8.300 nan 0.000 0.477 100 P HA 0.273 nan 4.420 nan 0.000 0.271 100 P C -0.966 176.286 177.300 -0.079 0.000 1.216 100 P CA 0.039 63.068 63.100 -0.119 0.000 0.776 100 P CB 0.663 32.174 31.700 -0.316 0.000 0.881 101 M N 2.124 121.616 119.600 -0.178 0.000 2.134 101 M HA 0.328 4.808 4.480 -0.000 0.000 0.310 101 M C -0.825 175.440 176.300 -0.058 0.000 0.966 101 M CA -0.899 54.335 55.300 -0.110 0.000 0.922 101 M CB 1.808 34.265 32.600 -0.238 0.000 1.537 101 M HN -0.031 nan 8.290 nan 0.000 0.424 102 V N 2.298 122.138 119.914 -0.122 0.000 2.567 102 V HA 0.609 4.729 4.120 -0.000 0.000 0.289 102 V C 0.309 176.362 176.094 -0.069 0.000 1.049 102 V CA -0.753 61.462 62.300 -0.141 0.000 0.969 102 V CB 1.545 33.201 31.823 -0.277 0.000 0.995 102 V HN 0.912 nan 8.190 nan 0.000 0.471 103 A N 2.266 124.987 122.820 -0.165 0.000 2.444 103 A HA 0.413 4.733 4.320 -0.000 0.000 0.332 103 A C 0.210 177.644 177.584 -0.249 0.000 1.430 103 A CA -0.314 51.544 52.037 -0.297 0.000 0.975 103 A CB -0.180 18.626 19.000 -0.324 0.000 1.147 103 A HN 0.831 nan 8.150 nan 0.000 0.524 104 D N 2.971 123.214 120.400 -0.261 0.000 3.085 104 D HA 0.050 4.689 4.640 -0.000 0.000 0.243 104 D C 1.041 177.250 176.300 -0.151 0.000 1.232 104 D CA -0.307 53.568 54.000 -0.208 0.000 0.913 104 D CB -0.369 40.316 40.800 -0.192 0.000 1.108 104 D HN 0.440 nan 8.370 nan 0.000 0.468 105 I N 0.830 121.310 120.570 -0.149 0.000 2.229 105 I HA -0.271 3.899 4.170 -0.000 0.000 0.250 105 I C 2.010 178.079 176.117 -0.079 0.000 1.096 105 I CA 1.977 63.206 61.300 -0.117 0.000 1.358 105 I CB -0.324 37.612 38.000 -0.108 0.000 1.047 105 I HN 0.350 nan 8.210 nan 0.000 0.422 106 T N -2.924 111.591 114.554 -0.065 0.000 3.144 106 T HA 0.117 4.467 4.350 -0.000 0.000 0.249 106 T C 0.963 175.641 174.700 -0.036 0.000 1.089 106 T CA 0.075 62.149 62.100 -0.043 0.000 0.989 106 T CB -0.404 68.447 68.868 -0.028 0.000 0.992 106 T HN 0.516 nan 8.240 nan 0.000 0.540 107 K N 0.676 121.048 120.400 -0.046 0.000 3.274 107 K HA -0.265 4.055 4.320 -0.000 0.000 0.305 107 K C 1.574 178.169 176.600 -0.009 0.000 1.225 107 K CA 0.974 57.244 56.287 -0.029 0.000 0.904 107 K CB -2.527 29.959 32.500 -0.025 0.000 1.227 107 K HN 0.715 nan 8.250 nan 0.000 0.453 108 S N 0.827 116.523 115.700 -0.007 0.000 2.345 108 S HA -0.125 4.345 4.470 -0.000 0.000 0.220 108 S C 1.874 176.508 174.600 0.057 0.000 1.031 108 S CA 1.280 59.491 58.200 0.018 0.000 0.996 108 S CB -0.302 62.911 63.200 0.022 0.000 0.882 108 S HN 0.376 nan 8.310 nan 0.000 0.445 109 I N 2.166 122.772 120.570 0.060 0.000 2.118 109 I HA -0.197 3.973 4.170 -0.000 0.000 0.241 109 I C 2.852 179.132 176.117 0.271 0.000 1.070 109 I CA 1.577 62.980 61.300 0.172 0.000 1.327 109 I CB -0.878 37.097 38.000 -0.043 0.000 1.034 109 I HN 0.328 nan 8.210 nan 0.000 0.405 110 S N 0.211 116.016 115.700 0.175 0.000 2.383 110 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 110 S C 2.083 176.675 174.600 -0.013 0.000 1.030 110 S CA 1.322 59.540 58.200 0.031 0.000 1.002 110 S CB -0.379 62.831 63.200 0.017 0.000 0.829 110 S HN 0.355 nan 8.310 nan 0.000 0.467 111 R N 0.830 121.341 120.500 0.020 0.000 2.073 111 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 111 R C 1.831 178.126 176.300 -0.008 0.000 1.134 111 R CA 1.634 57.732 56.100 -0.003 0.000 0.952 111 R CB -0.353 29.945 30.300 -0.003 0.000 0.850 111 R HN 0.272 nan 8.270 nan 0.000 0.433 112 D N -0.642 119.773 120.400 0.025 0.000 2.158 112 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 112 D C 1.181 177.350 176.300 -0.218 0.000 0.995 112 D CA 1.402 55.366 54.000 -0.059 0.000 0.846 112 D CB -0.114 40.688 40.800 0.004 0.000 0.941 112 D HN 0.298 nan 8.370 nan 0.000 0.456 113 Y N -0.094 120.117 120.300 -0.148 0.000 2.466 113 Y HA 0.083 4.633 4.550 -0.000 0.000 0.272 113 Y C 0.307 176.092 175.900 -0.193 0.000 1.169 113 Y CA 0.048 57.978 58.100 -0.284 0.000 1.285 113 Y CB 0.205 38.384 38.460 -0.468 0.000 1.078 113 Y HN -0.156 nan 8.280 nan 0.000 0.523 114 D N -0.405 119.970 120.400 -0.041 0.000 2.699 114 D HA -0.158 4.482 4.640 -0.000 0.000 0.239 114 D C 0.445 176.742 176.300 -0.004 0.000 1.136 114 D CA 1.045 55.033 54.000 -0.020 0.000 0.668 114 D CB -0.928 39.867 40.800 -0.008 0.000 1.060 114 D HN 0.269 nan 8.370 nan 0.000 0.429 115 V N -2.717 117.149 119.914 -0.079 0.000 3.502 115 V HA 0.328 4.448 4.120 -0.000 0.000 0.288 115 V C 0.895 176.965 176.094 -0.039 0.000 1.461 115 V CA -0.508 61.733 62.300 -0.097 0.000 1.029 115 V CB 0.564 32.180 31.823 -0.345 0.000 0.843 115 V HN 0.327 nan 8.190 nan 0.000 0.438 116 L N 2.646 123.849 121.223 -0.033 0.000 2.500 116 L HA 0.362 4.702 4.340 -0.000 0.000 0.272 116 L C -0.531 176.387 176.870 0.079 0.000 1.149 116 L CA 0.334 55.185 54.840 0.017 0.000 0.897 116 L CB 0.550 42.603 42.059 -0.010 0.000 1.178 116 L HN 0.484 nan 8.230 nan 0.000 0.473 117 F N 5.353 125.286 119.950 -0.028 0.000 2.410 117 F HA 0.239 4.766 4.527 0.000 0.000 0.349 117 F C 1.078 176.871 175.800 -0.012 0.000 1.117 117 F CA -0.399 57.592 58.000 -0.014 0.000 1.104 117 F CB 0.349 39.347 39.000 -0.003 0.000 1.122 117 F HN 0.750 nan 8.300 nan 0.000 0.483 118 E N 4.600 124.314 120.200 -0.811 0.000 2.238 118 E HA -0.302 4.048 4.350 -0.000 0.000 0.219 118 E C 0.016 176.471 176.600 -0.242 0.000 1.275 118 E CA 0.848 56.884 56.400 -0.606 0.000 0.714 118 E CB -0.823 28.389 29.700 -0.814 0.000 1.154 118 E HN 0.718 nan 8.360 nan 0.000 0.363 119 E N -4.247 115.862 120.200 -0.152 0.000 3.146 119 E HA -0.378 3.972 4.350 -0.000 0.000 0.277 119 E C 0.563 177.139 176.600 -0.040 0.000 1.003 119 E CA 1.400 57.753 56.400 -0.078 0.000 0.861 119 E CB -1.601 28.052 29.700 -0.078 0.000 1.436 119 E HN 0.634 nan 8.360 nan 0.000 0.455 120 A N -0.162 122.652 122.820 -0.011 0.000 2.008 120 A HA 0.496 4.816 4.320 -0.000 0.000 0.201 120 A C 1.056 178.664 177.584 0.041 0.000 1.794 120 A CA 0.578 52.627 52.037 0.020 0.000 0.952 120 A CB 0.493 19.517 19.000 0.039 0.000 1.147 120 A HN 0.246 nan 8.150 nan 0.000 0.589 121 I N -3.280 117.352 120.570 0.103 0.000 2.892 121 I HA 0.846 5.016 4.170 -0.000 0.000 0.306 121 I C -0.104 176.081 176.117 0.113 0.000 1.078 121 I CA -1.314 60.037 61.300 0.084 0.000 1.032 121 I CB 2.141 40.187 38.000 0.076 0.000 1.229 121 I HN 0.216 nan 8.210 nan 0.000 0.435 122 A N 3.963 126.820 122.820 0.062 0.000 2.388 122 A HA 0.572 4.892 4.320 -0.000 0.000 0.257 122 A C -0.236 177.398 177.584 0.083 0.000 1.095 122 A CA -0.296 51.780 52.037 0.065 0.000 0.791 122 A CB 0.367 19.436 19.000 0.115 0.000 1.029 122 A HN 0.610 nan 8.150 nan 0.000 0.489 123 L N 0.947 122.204 121.223 0.057 0.000 2.479 123 L HA 0.288 4.628 4.340 -0.000 0.000 0.248 123 L C 1.065 178.008 176.870 0.122 0.000 1.205 123 L CA 0.403 55.270 54.840 0.045 0.000 0.817 123 L CB 0.219 42.293 42.059 0.024 0.000 1.162 123 L HN 0.711 nan 8.230 nan 0.000 0.486 124 R N 0.594 121.167 120.500 0.122 0.000 2.419 124 R HA 0.493 4.833 4.340 -0.000 0.000 0.305 124 R C -0.136 176.256 176.300 0.155 0.000 1.242 124 R CA -0.108 56.115 56.100 0.206 0.000 1.105 124 R CB -0.020 30.384 30.300 0.173 0.000 1.116 124 R HN 0.750 nan 8.270 nan 0.000 0.523 125 G N 0.394 109.314 108.800 0.201 0.000 2.574 125 G HA2 0.752 4.712 3.960 -0.000 0.000 0.299 125 G HA3 0.752 4.712 3.960 -0.000 0.000 0.299 125 G C -1.502 173.429 174.900 0.052 0.000 1.298 125 G CA -0.581 44.533 45.100 0.023 0.000 0.952 125 G HN 0.527 nan 8.290 nan 0.000 0.477 126 A N 0.056 122.699 122.820 -0.295 0.000 2.449 126 A HA 0.862 5.181 4.320 -0.000 0.000 0.302 126 A C -1.767 175.445 177.584 -0.620 0.000 1.048 126 A CA -0.621 51.302 52.037 -0.191 0.000 0.708 126 A CB 1.282 20.334 19.000 0.085 0.000 1.274 126 A HN 0.597 nan 8.150 nan 0.000 0.410 127 F N 0.913 120.940 119.950 0.128 0.000 2.529 127 F HA 0.485 5.012 4.527 -0.000 0.000 0.320 127 F C -0.123 175.744 175.800 0.112 0.000 1.118 127 F CA -0.507 57.563 58.000 0.116 0.000 0.915 127 F CB 2.166 41.297 39.000 0.217 0.000 1.161 127 F HN 0.505 nan 8.300 nan 0.000 0.445 128 L N 5.339 126.724 121.223 0.270 0.000 2.268 128 L HA 0.528 4.868 4.340 -0.000 0.000 0.289 128 L C -0.930 176.129 176.870 0.315 0.000 1.064 128 L CA -0.185 54.813 54.840 0.263 0.000 0.824 128 L CB 0.092 42.300 42.059 0.248 0.000 1.202 128 L HN 0.566 nan 8.230 nan 0.000 0.433 129 I N 4.449 125.210 120.570 0.318 0.000 2.339 129 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 129 I C -0.118 176.143 176.117 0.240 0.000 0.994 129 I CA -0.865 60.587 61.300 0.254 0.000 1.191 129 I CB 1.586 39.708 38.000 0.203 0.000 1.343 129 I HN 0.591 nan 8.210 nan 0.000 0.458 130 D N 5.698 126.210 120.400 0.187 0.000 2.447 130 D HA 0.019 4.659 4.640 -0.000 0.000 0.265 130 D C 0.838 177.154 176.300 0.027 0.000 1.250 130 D CA -0.476 53.601 54.000 0.127 0.000 1.046 130 D CB 0.698 41.577 40.800 0.132 0.000 1.095 130 D HN 0.201 nan 8.370 nan 0.000 0.555 131 K N -1.032 119.356 120.400 -0.021 0.000 2.442 131 K HA 0.012 4.332 4.320 -0.000 0.000 0.198 131 K C 0.304 176.891 176.600 -0.021 0.000 1.042 131 K CA 0.709 56.967 56.287 -0.048 0.000 0.958 131 K CB -0.227 32.237 32.500 -0.061 0.000 0.766 131 K HN 0.309 nan 8.250 nan 0.000 0.474 132 N N 0.325 119.027 118.700 0.005 0.000 2.273 132 N HA 0.053 4.793 4.740 -0.000 0.000 0.231 132 N C -0.429 175.086 175.510 0.008 0.000 1.134 132 N CA 0.044 53.097 53.050 0.005 0.000 0.856 132 N CB 0.624 39.121 38.487 0.016 0.000 1.068 132 N HN 0.036 nan 8.380 nan 0.000 0.510 133 M N -0.550 119.056 119.600 0.011 0.000 2.576 133 M HA -0.230 4.250 4.480 -0.000 0.000 0.200 133 M C -0.520 175.801 176.300 0.035 0.000 0.487 133 M CA 0.898 56.206 55.300 0.014 0.000 0.553 133 M CB -1.834 30.757 32.600 -0.015 0.000 2.042 133 M HN 0.001 nan 8.290 nan 0.000 0.758 134 K N 0.510 120.946 120.400 0.059 0.000 2.182 134 K HA 0.624 4.944 4.320 -0.000 0.000 0.262 134 K C -0.111 176.558 176.600 0.115 0.000 0.957 134 K CA -0.491 55.838 56.287 0.069 0.000 0.842 134 K CB 1.604 34.144 32.500 0.068 0.000 1.099 134 K HN 0.152 nan 8.250 nan 0.000 0.438 135 V N 3.430 123.416 119.914 0.119 0.000 2.408 135 V HA 0.346 4.466 4.120 -0.000 0.000 0.267 135 V C 0.633 176.838 176.094 0.185 0.000 1.047 135 V CA -0.226 62.185 62.300 0.186 0.000 0.937 135 V CB 1.166 33.109 31.823 0.200 0.000 0.999 135 V HN 0.670 nan 8.190 nan 0.000 0.472 136 R N 2.978 123.606 120.500 0.214 0.000 2.128 136 R HA 0.233 4.573 4.340 -0.000 0.000 0.211 136 R C 0.771 177.222 176.300 0.251 0.000 1.067 136 R CA 0.792 57.012 56.100 0.201 0.000 1.010 136 R CB -0.123 30.297 30.300 0.200 0.000 0.922 136 R HN 0.955 nan 8.270 nan 0.000 0.457 137 H N -0.757 118.403 119.070 0.150 0.000 2.851 137 H HA 0.622 5.178 4.556 -0.000 0.000 0.372 137 H C -1.740 173.683 175.328 0.159 0.000 1.158 137 H CA -0.698 55.420 56.048 0.116 0.000 1.159 137 H CB 2.524 32.324 29.762 0.063 0.000 1.757 137 H HN 0.126 nan 8.280 nan 0.000 0.546 138 A N 3.894 126.464 122.820 -0.417 0.000 2.488 138 A HA 0.466 4.786 4.320 -0.000 0.000 0.295 138 A C -1.716 175.562 177.584 -0.510 0.000 1.045 138 A CA -0.493 51.303 52.037 -0.402 0.000 0.703 138 A CB 1.633 20.691 19.000 0.097 0.000 1.271 138 A HN 0.410 nan 8.150 nan 0.000 0.400 139 V N 4.289 123.888 119.914 -0.524 0.000 2.525 139 V HA 0.778 4.898 4.120 -0.000 0.000 0.299 139 V C -1.320 174.630 176.094 -0.240 0.000 1.034 139 V CA -0.503 61.631 62.300 -0.277 0.000 0.863 139 V CB 1.246 32.964 31.823 -0.174 0.000 0.999 139 V HN 1.445 nan 8.190 nan 0.000 0.423 140 I N 5.417 125.905 120.570 -0.137 0.000 2.569 140 I HA 0.687 4.857 4.170 -0.000 0.000 0.296 140 I C -0.948 175.152 176.117 -0.029 0.000 1.028 140 I CA -0.153 61.095 61.300 -0.087 0.000 1.082 140 I CB 2.041 40.009 38.000 -0.054 0.000 1.264 140 I HN 0.761 nan 8.210 nan 0.000 0.429 141 N N 3.854 122.551 118.700 -0.005 0.000 2.357 141 N HA 0.354 5.094 4.740 -0.000 0.000 0.284 141 N C -1.426 174.084 175.510 -0.001 0.000 1.236 141 N CA -0.396 52.654 53.050 0.001 0.000 0.774 141 N CB 2.299 40.789 38.487 0.005 0.000 1.534 141 N HN 0.826 nan 8.380 nan 0.000 0.478 142 D N 2.064 122.453 120.400 -0.018 0.000 2.696 142 D HA 0.266 4.906 4.640 -0.000 0.000 0.269 142 D C -0.612 175.664 176.300 -0.041 0.000 1.319 142 D CA -0.130 53.840 54.000 -0.051 0.000 0.826 142 D CB -0.017 40.731 40.800 -0.088 0.000 1.086 142 D HN 0.287 nan 8.370 nan 0.000 0.481 143 L N 0.538 121.754 121.223 -0.012 0.000 2.309 143 L HA 0.457 4.797 4.340 -0.000 0.000 0.261 143 L C -1.588 175.290 176.870 0.014 0.000 1.021 143 L CA -2.177 52.661 54.840 -0.004 0.000 0.823 143 L CB 2.593 44.649 42.059 -0.004 0.000 1.366 143 L HN -0.336 nan 8.230 nan 0.000 0.423 144 P HA -0.124 nan 4.420 nan 0.000 0.217 144 P C 0.340 177.651 177.300 0.019 0.000 1.150 144 P CA 0.941 64.058 63.100 0.028 0.000 0.832 144 P CB -0.232 31.483 31.700 0.026 0.000 0.787 145 L N 0.038 121.264 121.223 0.005 0.000 2.694 145 L HA 0.314 4.654 4.340 -0.000 0.000 0.287 145 L C 1.254 178.114 176.870 -0.017 0.000 1.249 145 L CA 0.120 54.954 54.840 -0.011 0.000 1.177 145 L CB -1.908 40.142 42.059 -0.015 0.000 1.435 145 L HN -0.172 nan 8.230 nan 0.000 0.440 146 G N 2.208 110.996 108.800 -0.020 0.000 2.991 146 G HA2 0.021 3.981 3.960 -0.000 0.000 0.262 146 G HA3 0.021 3.981 3.960 -0.000 0.000 0.262 146 G C 1.177 176.015 174.900 -0.102 0.000 0.765 146 G CA -0.478 44.602 45.100 -0.034 0.000 2.051 146 G HN 0.489 nan 8.290 nan 0.000 0.602 147 R N 1.019 121.469 120.500 -0.083 0.000 2.115 147 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 147 R C 2.201 178.416 176.300 -0.141 0.000 1.100 147 R CA 1.173 57.209 56.100 -0.107 0.000 0.980 147 R CB -0.780 29.479 30.300 -0.068 0.000 0.875 147 R HN 0.853 nan 8.270 nan 0.000 0.445 148 N N 0.630 119.265 118.700 -0.109 0.000 2.430 148 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 148 N C 1.605 176.967 175.510 -0.247 0.000 1.032 148 N CA 0.885 53.875 53.050 -0.099 0.000 0.893 148 N CB -0.105 38.372 38.487 -0.016 0.000 0.957 148 N HN 0.086 nan 8.380 nan 0.000 0.442 149 A N 1.419 123.892 122.820 -0.578 0.000 1.930 149 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 149 A C 1.990 179.155 177.584 -0.698 0.000 1.175 149 A CA 1.727 52.879 52.037 -1.476 0.000 0.627 149 A CB -0.494 17.444 19.000 -1.770 0.000 0.815 149 A HN 0.398 nan 8.150 nan 0.000 0.443 150 D N -0.444 119.705 120.400 -0.418 0.000 2.087 150 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 150 D C 1.918 178.117 176.300 -0.168 0.000 0.980 150 D CA 1.425 55.267 54.000 -0.264 0.000 0.849 150 D CB -0.426 40.249 40.800 -0.208 0.000 1.001 150 D HN 0.305 nan 8.370 nan 0.000 0.452 151 E N -0.010 120.115 120.200 -0.125 0.000 2.095 151 E HA -0.263 4.087 4.350 -0.000 0.000 0.212 151 E C 2.148 178.747 176.600 -0.001 0.000 1.044 151 E CA 1.320 57.687 56.400 -0.056 0.000 0.857 151 E CB -0.432 29.253 29.700 -0.026 0.000 0.764 151 E HN 0.293 nan 8.360 nan 0.000 0.462 152 M N 0.106 119.735 119.600 0.048 0.000 2.089 152 M HA -0.222 4.258 4.480 -0.000 0.000 0.257 152 M C 2.555 178.960 176.300 0.174 0.000 1.071 152 M CA 1.111 56.510 55.300 0.164 0.000 1.096 152 M CB -1.134 31.607 32.600 0.235 0.000 1.330 152 M HN 0.240 nan 8.290 nan 0.000 0.403 153 L N 0.132 121.427 121.223 0.121 0.000 2.079 153 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 153 L C 2.506 179.265 176.870 -0.184 0.000 1.081 153 L CA 1.907 56.610 54.840 -0.227 0.000 0.752 153 L CB -0.739 40.973 42.059 -0.579 0.000 0.896 153 L HN 0.241 nan 8.230 nan 0.000 0.433 154 R N -1.494 118.930 120.500 -0.126 0.000 2.075 154 R HA -0.131 4.208 4.340 -0.000 0.000 0.232 154 R C 2.139 178.379 176.300 -0.101 0.000 1.126 154 R CA 1.599 57.630 56.100 -0.114 0.000 0.963 154 R CB -0.098 30.148 30.300 -0.091 0.000 0.858 154 R HN 0.322 nan 8.270 nan 0.000 0.435 155 M N -0.002 119.553 119.600 -0.074 0.000 2.175 155 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 155 M C 2.242 178.483 176.300 -0.098 0.000 1.063 155 M CA 1.153 56.394 55.300 -0.098 0.000 1.119 155 M CB -0.503 32.050 32.600 -0.078 0.000 1.377 155 M HN 0.054 nan 8.290 nan 0.000 0.415 156 V N 0.917 120.762 119.914 -0.115 0.000 2.568 156 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 156 V C 1.924 177.937 176.094 -0.135 0.000 1.072 156 V CA 1.629 63.800 62.300 -0.213 0.000 1.084 156 V CB -0.843 30.788 31.823 -0.320 0.000 0.676 156 V HN 0.381 nan 8.190 nan 0.000 0.469 157 D N 0.707 121.015 120.400 -0.154 0.000 2.106 157 D HA -0.050 4.590 4.640 -0.000 0.000 0.203 157 D C 2.332 178.507 176.300 -0.208 0.000 0.977 157 D CA 1.522 55.386 54.000 -0.227 0.000 0.844 157 D CB -0.407 40.240 40.800 -0.255 0.000 1.002 157 D HN 0.412 nan 8.370 nan 0.000 0.461 158 A N 1.408 124.166 122.820 -0.103 0.000 1.958 158 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 158 A C 2.300 179.927 177.584 0.071 0.000 1.178 158 A CA 1.208 53.246 52.037 0.002 0.000 0.642 158 A CB -0.950 18.020 19.000 -0.050 0.000 0.816 158 A HN 0.257 nan 8.150 nan 0.000 0.453 159 L N -1.389 119.856 121.223 0.037 0.000 2.044 159 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 159 L C 2.136 179.129 176.870 0.205 0.000 1.075 159 L CA 1.012 55.932 54.840 0.132 0.000 0.747 159 L CB -0.159 41.963 42.059 0.104 0.000 0.903 159 L HN 0.308 nan 8.230 nan 0.000 0.435 160 L N -0.927 120.378 121.223 0.136 0.000 2.291 160 L HA -0.163 4.177 4.340 -0.000 0.000 0.214 160 L C 2.194 179.198 176.870 0.223 0.000 1.120 160 L CA 1.546 56.482 54.840 0.159 0.000 0.799 160 L CB -1.059 41.071 42.059 0.118 0.000 0.925 160 L HN 0.317 nan 8.230 nan 0.000 0.446 161 H N -2.437 116.741 119.070 0.179 0.000 2.276 161 H HA -0.169 4.387 4.556 -0.000 0.000 0.307 161 H C 2.042 177.390 175.328 0.033 0.000 1.061 161 H CA 1.195 57.391 56.048 0.247 0.000 1.336 161 H CB -0.068 29.895 29.762 0.335 0.000 1.396 161 H HN 0.195 nan 8.280 nan 0.000 0.503 162 F N 2.134 122.098 119.950 0.024 0.000 2.115 162 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 162 F C 2.366 178.128 175.800 -0.064 0.000 1.092 162 F CA 1.927 59.861 58.000 -0.111 0.000 1.245 162 F CB -0.226 38.747 39.000 -0.045 0.000 0.995 162 F HN 0.159 nan 8.300 nan 0.000 0.481 163 E N -0.498 119.728 120.200 0.043 0.000 2.153 163 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 163 E C 1.853 178.408 176.600 -0.075 0.000 0.988 163 E CA 1.071 57.448 56.400 -0.038 0.000 0.811 163 E CB 0.045 29.815 29.700 0.116 0.000 0.746 163 E HN 0.445 nan 8.360 nan 0.000 0.466 164 E N 0.154 120.357 120.200 0.004 0.000 2.797 164 E HA -0.061 4.289 4.350 -0.000 0.000 0.315 164 E C 1.455 178.055 176.600 0.000 0.000 0.666 164 E CA 0.538 56.973 56.400 0.058 0.000 1.587 164 E CB -0.851 28.974 29.700 0.208 0.000 1.775 164 E HN 0.446 nan 8.360 nan 0.000 0.522 165 H N 1.200 120.257 119.070 -0.022 0.000 2.711 165 H HA 0.148 4.704 4.556 -0.000 0.000 0.288 165 H C 0.843 176.130 175.328 -0.067 0.000 1.102 165 H CA 0.833 56.855 56.048 -0.042 0.000 1.212 165 H CB -1.361 28.375 29.762 -0.042 0.000 1.282 165 H HN 0.352 nan 8.280 nan 0.000 0.642 166 G N 0.906 109.475 108.800 -0.384 0.000 2.606 166 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.285 166 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.285 166 G C -0.357 174.309 174.900 -0.389 0.000 1.311 166 G CA 0.243 45.049 45.100 -0.490 0.000 0.922 166 G HN 0.744 nan 8.290 nan 0.000 0.559 167 E N -0.895 119.224 120.200 -0.136 0.000 2.197 167 E HA 0.562 4.912 4.350 -0.000 0.000 0.281 167 E C -0.518 176.113 176.600 0.053 0.000 0.995 167 E CA -0.539 55.936 56.400 0.124 0.000 0.808 167 E CB 1.589 31.523 29.700 0.390 0.000 1.093 167 E HN 0.899 nan 8.360 nan 0.000 0.394 168 V N 4.170 124.116 119.914 0.053 0.000 3.126 168 V HA 0.758 4.878 4.120 -0.000 0.000 0.314 168 V C -0.738 175.378 176.094 0.037 0.000 1.138 168 V CA -0.032 62.306 62.300 0.063 0.000 1.034 168 V CB 1.670 33.546 31.823 0.088 0.000 1.075 168 V HN 1.125 nan 8.190 nan 0.000 0.442 169 C N 0.906 120.229 119.300 0.039 0.000 3.056 169 C HA 0.510 4.970 4.460 -0.000 0.000 0.336 169 C C -2.963 172.051 174.990 0.040 0.000 1.356 169 C CA -1.050 57.969 59.018 0.002 0.000 1.216 169 C CB -0.014 27.674 27.740 -0.088 0.000 1.391 169 C HN 0.849 nan 8.230 nan 0.000 0.445 170 P HA 0.078 nan 4.420 nan 0.000 0.220 170 P C 1.146 178.519 177.300 0.123 0.000 1.000 170 P CA 1.728 64.868 63.100 0.066 0.000 0.905 170 P CB -0.454 31.280 31.700 0.057 0.000 0.858 171 A N 3.819 126.694 122.820 0.090 0.000 2.117 171 A HA -0.176 4.144 4.320 -0.000 0.000 0.224 171 A C 1.880 179.526 177.584 0.102 0.000 1.167 171 A CA 1.999 54.089 52.037 0.089 0.000 0.664 171 A CB -0.721 18.314 19.000 0.058 0.000 0.811 171 A HN 0.586 nan 8.150 nan 0.000 0.470 172 G N -3.629 105.240 108.800 0.115 0.000 3.959 172 G HA2 0.251 4.211 3.960 -0.000 0.000 0.298 172 G HA3 0.251 4.211 3.960 -0.000 0.000 0.298 172 G C 0.487 175.483 174.900 0.161 0.000 1.211 172 G CA 0.260 45.422 45.100 0.104 0.000 1.001 172 G HN 0.560 nan 8.290 nan 0.000 0.561 173 W N 0.370 121.676 121.300 0.010 0.000 2.640 173 W HA 0.307 4.967 4.660 -0.000 0.000 0.268 173 W C 1.813 178.338 176.519 0.011 0.000 1.263 173 W CA 0.509 57.861 57.345 0.011 0.000 1.344 173 W CB 0.538 30.006 29.460 0.014 0.000 1.093 173 W HN 0.122 nan 8.180 nan 0.000 0.603 174 R N -0.365 120.056 120.500 -0.132 0.000 2.650 174 R HA 0.121 4.461 4.340 -0.000 0.000 0.212 174 R C 0.274 176.490 176.300 -0.140 0.000 0.904 174 R CA 0.510 56.427 56.100 -0.304 0.000 1.021 174 R CB -0.155 29.916 30.300 -0.382 0.000 1.519 174 R HN -0.039 nan 8.270 nan 0.000 0.639 175 K N 0.000 120.371 120.400 -0.049 0.000 2.780 175 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 175 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 175 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543