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 1hgd_1_E DATA FIRST_RESID 1 DATA SEQUENCE QDLPGNDNST ATLCLGHHAV PNGTLVKTIT DDQIEVTNAT ELVQSSSTGK DATA SEQUENCE IcNNPHRILD GIDcTLIDAL LGDPHcDVFQ NETWDLFVER SKAFSNcYPY DATA SEQUENCE DVPDYASLRS LVASSGTLEF ITEGFTWTGV TQNGRSNAcK RGPGSGFFSR DATA SEQUENCE LNWLTKSGST YPVLNVTMPN NDNFDKLYIW GIHHPSTNQE QTSLYVQASG DATA SEQUENCE RVTVSTRRSQ QTIIPNIGSR PWVRGLSSRI SIYWTIVKPG DVLVINSNGN DATA SEQUENCE LIAPRGYFKM RTGKSSIMRS DAPIDTcISE cITPNGSIPN DKPFQNVNKI DATA SEQUENCE TYGAcPKYVK QNTLKLATGM RNVPEKQT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 D N 1.199 121.599 120.400 0.000 0.000 2.425 2 D HA 0.171 nan 4.640 nan 0.000 0.247 2 D C -1.340 174.960 176.300 0.000 0.000 1.147 2 D CA 0.657 54.658 54.000 0.000 0.000 0.879 2 D CB 0.629 41.429 40.800 0.000 0.000 1.179 2 D HN -0.107 8.264 8.370 0.000 0.000 0.456 3 L N 5.788 127.011 121.223 0.000 0.000 2.277 3 L HA 0.306 nan 4.340 nan 0.000 0.284 3 L C -1.190 175.680 176.870 0.000 0.000 1.028 3 L CA -1.237 53.603 54.840 0.000 0.000 0.835 3 L CB 1.323 43.382 42.059 0.000 0.000 1.215 3 L HN 0.318 8.548 8.230 0.000 0.000 0.425 4 P HA -0.155 nan 4.420 nan 0.000 0.217 4 P C 1.337 178.637 177.300 0.000 0.000 1.148 4 P CA 0.780 63.880 63.100 0.000 0.000 0.828 4 P CB 0.466 32.166 31.700 0.000 0.000 0.783 5 G N -2.191 106.609 108.800 0.000 0.000 4.754 5 G HA2 -0.330 nan 3.960 nan 0.000 0.222 5 G HA3 -0.330 nan 3.960 nan 0.000 0.222 5 G C 0.374 175.274 174.900 0.000 0.000 1.377 5 G CA 0.665 45.765 45.100 0.000 0.000 0.942 5 G HN 0.048 8.311 8.290 0.000 0.026 0.671 6 N N 1.259 119.959 118.700 0.000 0.000 2.406 6 N HA 0.022 nan 4.740 nan 0.000 0.271 6 N C -0.673 174.837 175.510 0.000 0.000 0.917 6 N CA -0.281 52.769 53.050 0.000 0.000 0.905 6 N CB 1.430 39.917 38.487 0.000 0.000 1.767 6 N HN 0.244 8.559 8.380 0.000 0.064 0.863 7 D N 1.621 122.021 120.400 0.000 0.000 2.423 7 D HA 0.027 nan 4.640 nan 0.000 0.238 7 D C -1.205 175.095 176.300 0.000 0.000 1.142 7 D CA 1.407 55.407 54.000 0.000 0.000 0.884 7 D CB 0.582 41.382 40.800 0.000 0.000 1.199 7 D HN -0.056 8.315 8.370 0.000 0.000 0.438 8 N N 1.360 120.060 118.700 0.000 0.000 2.609 8 N HA 0.099 nan 4.740 nan 0.000 0.268 8 N C -1.531 173.979 175.510 0.000 0.000 1.106 8 N CA 0.135 53.185 53.050 0.000 0.000 0.823 8 N CB 0.546 39.033 38.487 0.000 0.000 1.263 8 N HN 0.063 8.443 8.380 0.000 0.000 0.533 9 S N 0.932 116.632 115.700 0.000 0.000 2.688 9 S HA 0.461 nan 4.470 nan 0.000 0.275 9 S C -1.465 173.135 174.600 0.000 0.000 1.175 9 S CA -0.486 57.714 58.200 0.000 0.000 0.818 9 S CB 2.347 65.547 63.200 0.000 0.000 1.157 9 S HN 0.156 8.466 8.310 0.000 0.000 0.482 10 T N -2.944 111.610 114.554 0.000 0.000 2.888 10 T HA 0.904 nan 4.350 nan 0.000 0.288 10 T C -1.489 173.212 174.700 0.000 0.000 1.063 10 T CA -1.001 61.099 62.100 0.000 0.000 1.010 10 T CB 2.098 70.966 68.868 0.001 0.000 1.214 10 T HN 0.635 8.875 8.240 0.000 0.000 0.533 11 A N -0.707 122.114 122.820 0.000 0.000 2.532 11 A HA 0.423 nan 4.320 nan 0.000 0.290 11 A C -1.160 176.424 177.584 0.000 0.000 1.143 11 A CA -0.344 51.693 52.037 0.000 0.000 0.728 11 A CB 1.533 20.533 19.000 0.000 0.000 1.317 11 A HN -0.062 8.088 8.150 0.001 0.000 0.414 12 T N 1.292 115.846 114.554 0.000 0.000 2.848 12 T HA 0.266 nan 4.350 nan 0.000 0.285 12 T C -1.433 173.267 174.700 0.000 0.000 0.995 12 T CA 0.354 62.454 62.100 0.000 0.000 0.970 12 T CB 0.610 69.478 68.868 -0.000 0.000 0.976 12 T HN -0.092 8.148 8.240 -0.000 0.000 0.441 13 L N 4.854 126.078 121.223 0.001 0.000 2.381 13 L HA 0.391 nan 4.340 nan 0.000 0.274 13 L C -1.147 175.724 176.870 0.002 0.000 0.988 13 L CA -0.193 54.648 54.840 0.001 0.000 0.824 13 L CB 1.300 43.360 42.059 0.002 0.000 1.263 13 L HN 0.075 8.306 8.230 0.001 0.000 0.410 14 C N 5.123 124.424 119.300 0.001 0.000 2.455 14 C HA 0.401 nan 4.460 nan 0.000 0.320 14 C C -0.607 174.385 174.990 0.003 0.000 1.226 14 C CA -1.073 57.946 59.018 0.002 0.000 1.569 14 C CB 1.234 28.973 27.740 -0.002 0.000 2.200 14 C HN 0.136 8.366 8.230 -0.000 0.000 0.491 15 L N 2.753 123.982 121.223 0.009 0.000 2.343 15 L HA 0.308 nan 4.340 nan 0.000 0.275 15 L C 0.403 177.284 176.870 0.019 0.000 1.056 15 L CA 0.256 55.106 54.840 0.016 0.000 0.804 15 L CB 0.904 42.976 42.059 0.022 0.000 1.203 15 L HN 0.370 8.607 8.230 0.011 0.000 0.440 16 G N -0.096 108.717 108.800 0.022 0.000 2.663 16 G HA2 0.134 nan 3.960 nan 0.000 0.299 16 G HA3 0.134 nan 3.960 nan 0.000 0.299 16 G C -2.118 172.811 174.900 0.049 0.000 1.372 16 G CA -0.172 44.927 45.100 -0.001 0.000 0.781 16 G HN 0.129 8.433 8.290 0.024 0.000 0.491 17 H N -2.608 116.482 119.070 0.033 0.000 2.907 17 H HA 0.459 nan 4.556 nan 0.000 0.361 17 H C -1.232 174.171 175.328 0.124 0.000 1.194 17 H CA -0.886 55.189 56.048 0.046 0.000 1.152 17 H CB 1.045 30.840 29.762 0.054 0.000 1.867 17 H HN 0.440 8.443 8.280 -0.460 0.000 0.561 18 H N -0.099 119.041 119.070 0.117 0.000 2.548 18 H HA 0.176 nan 4.556 nan 0.000 0.366 18 H C -1.645 173.735 175.328 0.088 0.000 1.433 18 H CA -0.801 55.276 56.048 0.049 0.000 1.443 18 H CB 0.724 30.517 29.762 0.051 0.000 1.594 18 H HN 0.381 8.820 8.280 0.264 0.000 0.608 19 A N -2.281 120.516 122.820 -0.039 0.000 2.612 19 A HA 0.264 nan 4.320 nan 0.000 0.293 19 A C -2.213 175.265 177.584 -0.178 0.000 1.075 19 A CA -0.554 51.417 52.037 -0.110 0.000 0.680 19 A CB 2.521 21.505 19.000 -0.027 0.000 1.279 19 A HN -0.012 8.121 8.150 -0.028 0.000 0.411 20 V N -4.012 115.808 119.914 -0.157 0.000 2.960 20 V HA 0.599 nan 4.120 nan 0.000 0.315 20 V C -1.886 174.170 176.094 -0.064 0.000 1.087 20 V CA -3.468 58.761 62.300 -0.117 0.000 0.982 20 V CB 1.226 32.971 31.823 -0.129 0.000 1.039 20 V HN 0.541 9.062 8.190 -0.124 -0.406 0.437 21 P HA -0.066 nan 4.420 nan 0.000 0.217 21 P C -0.604 176.682 177.300 -0.024 0.000 1.151 21 P CA 1.955 65.038 63.100 -0.028 0.000 0.828 21 P CB 0.534 32.221 31.700 -0.022 0.000 0.788 22 N N -0.268 118.417 118.700 -0.026 0.000 2.242 22 N HA -0.120 nan 4.740 nan 0.000 0.198 22 N C 0.421 175.918 175.510 -0.021 0.000 1.042 22 N CA 0.049 53.087 53.050 -0.020 0.000 0.964 22 N CB 0.089 38.566 38.487 -0.017 0.000 1.156 22 N HN -0.163 8.165 8.380 -0.033 0.033 0.503 23 G N 0.658 109.444 108.800 -0.024 0.000 2.692 23 G HA2 -0.224 nan 3.960 nan 0.000 0.686 23 G HA3 -0.224 nan 3.960 nan 0.000 0.686 23 G C -1.204 173.690 174.900 -0.010 0.000 1.243 23 G CA -0.208 44.880 45.100 -0.020 0.000 0.782 23 G HN -0.126 8.150 8.290 -0.024 0.000 0.625 24 T N 2.080 116.631 114.554 -0.006 0.000 2.900 24 T HA 0.250 nan 4.350 nan 0.000 0.295 24 T C -1.046 173.654 174.700 -0.001 0.000 1.044 24 T CA -0.840 61.259 62.100 -0.002 0.000 0.995 24 T CB 2.784 71.652 68.868 0.001 0.000 1.072 24 T HN 0.296 8.532 8.240 -0.006 0.000 0.473 25 L N 4.702 125.924 121.223 -0.001 0.000 2.326 25 L HA 0.706 nan 4.340 nan 0.000 0.278 25 L C -1.007 175.863 176.870 0.000 0.000 1.092 25 L CA -0.213 54.627 54.840 -0.001 0.000 0.810 25 L CB 0.518 42.576 42.059 -0.002 0.000 1.153 25 L HN 0.159 8.389 8.230 -0.001 0.000 0.439 26 V N -2.556 117.358 119.914 0.000 0.000 3.078 26 V HA 0.594 nan 4.120 nan 0.000 0.311 26 V C -1.880 174.213 176.094 -0.002 0.000 1.138 26 V CA -3.213 59.087 62.300 0.000 0.000 1.007 26 V CB 3.684 35.509 31.823 0.004 0.000 1.045 26 V HN 0.829 8.916 8.190 -0.000 0.104 0.432 27 K N 0.904 121.302 120.400 -0.004 0.000 2.090 27 K HA 0.703 nan 4.320 nan 0.000 0.250 27 K C -0.303 176.294 176.600 -0.005 0.000 1.004 27 K CA -0.119 56.163 56.287 -0.007 0.000 0.919 27 K CB 1.429 33.922 32.500 -0.012 0.000 1.045 27 K HN 0.372 8.620 8.250 -0.003 0.000 0.471 28 T N 1.133 115.683 114.554 -0.006 0.000 2.787 28 T HA 0.403 nan 4.350 nan 0.000 0.297 28 T C -0.006 174.690 174.700 -0.006 0.000 1.221 28 T CA -0.643 61.454 62.100 -0.004 0.000 1.006 28 T CB 1.899 70.764 68.868 -0.004 0.000 1.328 28 T HN 0.146 8.381 8.240 -0.007 0.000 0.509 29 I N 0.984 121.551 120.570 -0.005 0.000 2.252 29 I HA -0.087 nan 4.170 nan 0.000 0.245 29 I C 1.537 177.650 176.117 -0.005 0.000 1.102 29 I CA 2.597 63.894 61.300 -0.005 0.000 1.385 29 I CB -1.192 36.805 38.000 -0.004 0.000 1.064 29 I HN 0.498 8.706 8.210 -0.004 0.000 0.414 30 T N -5.740 108.812 114.554 -0.005 0.000 3.022 30 T HA 0.137 nan 4.350 nan 0.000 0.250 30 T C -0.566 174.131 174.700 -0.004 0.000 1.060 30 T CA 0.349 62.446 62.100 -0.004 0.000 1.013 30 T CB 0.350 69.216 68.868 -0.003 0.000 0.982 30 T HN -0.151 8.086 8.240 -0.004 0.000 0.508 31 D N 0.096 120.493 120.400 -0.005 0.000 2.601 31 D HA 0.228 nan 4.640 nan 0.000 0.230 31 D C -1.090 175.207 176.300 -0.006 0.000 1.106 31 D CA -1.022 52.975 54.000 -0.004 0.000 0.873 31 D CB 3.352 44.150 40.800 -0.003 0.000 1.515 31 D HN -0.538 7.829 8.370 -0.005 0.000 0.468 32 D N -1.658 118.738 120.400 -0.006 0.000 2.433 32 D HA -0.041 nan 4.640 nan 0.000 0.211 32 D C -0.690 175.606 176.300 -0.006 0.000 1.114 32 D CA 0.190 54.185 54.000 -0.008 0.000 0.837 32 D CB 1.253 42.047 40.800 -0.009 0.000 0.984 32 D HN 0.127 8.494 8.370 -0.005 0.000 0.505 33 Q N -0.944 118.853 119.800 -0.005 0.000 2.414 33 Q HA 0.169 nan 4.340 nan 0.000 0.256 33 Q C -1.789 174.210 176.000 -0.002 0.000 0.974 33 Q CA -0.704 55.096 55.803 -0.004 0.000 0.723 33 Q CB 2.308 31.044 28.738 -0.003 0.000 1.281 33 Q HN -0.523 7.744 8.270 -0.004 0.000 0.470 34 I N 3.057 123.626 120.570 -0.001 0.000 2.608 34 I HA 0.281 nan 4.170 nan 0.000 0.295 34 I C -2.460 173.657 176.117 0.001 0.000 1.049 34 I CA -1.936 59.364 61.300 -0.000 0.000 1.063 34 I CB 3.930 41.930 38.000 -0.001 0.000 1.248 34 I HN 0.801 9.010 8.210 -0.002 0.000 0.424 35 E N 7.350 127.551 120.200 0.002 0.000 2.194 35 E HA 0.554 nan 4.350 nan 0.000 0.284 35 E C -1.247 175.355 176.600 0.003 0.000 1.035 35 E CA -0.531 55.870 56.400 0.001 0.000 0.836 35 E CB 1.457 31.157 29.700 0.001 0.000 1.070 35 E HN 0.112 8.473 8.360 0.003 0.000 0.401 36 V N 1.065 120.980 119.914 0.002 0.000 3.019 36 V HA 0.780 nan 4.120 nan 0.000 0.317 36 V C 0.173 176.267 176.094 -0.001 0.000 1.094 36 V CA -3.054 59.249 62.300 0.005 0.000 1.000 36 V CB 2.301 34.130 31.823 0.010 0.000 1.060 36 V HN 0.695 8.885 8.190 0.001 0.000 0.443 37 T N 3.605 118.159 114.554 0.000 0.000 2.737 37 T HA -0.278 nan 4.350 nan 0.000 0.269 37 T C -0.180 174.513 174.700 -0.012 0.000 1.040 37 T CA 4.482 66.566 62.100 -0.027 0.000 1.142 37 T CB 0.029 68.894 68.868 -0.005 0.000 0.861 37 T HN 0.719 8.969 8.240 0.017 0.000 0.456 38 N N -2.818 115.889 118.700 0.011 0.000 2.745 38 N HA 0.095 nan 4.740 nan 0.000 0.256 38 N C -2.526 172.994 175.510 0.017 0.000 1.268 38 N CA -0.214 52.844 53.050 0.014 0.000 0.887 38 N CB 2.880 41.383 38.487 0.026 0.000 1.575 38 N HN -0.516 7.847 8.380 0.018 0.028 0.496 39 A N -0.388 122.441 122.820 0.015 0.000 2.583 39 A HA 0.626 nan 4.320 nan 0.000 0.289 39 A C -2.359 175.235 177.584 0.017 0.000 1.151 39 A CA -1.074 50.973 52.037 0.016 0.000 0.695 39 A CB 3.348 22.356 19.000 0.013 0.000 1.290 39 A HN 0.143 8.301 8.150 0.013 0.000 0.419 40 T N -1.199 113.366 114.554 0.019 0.000 2.912 40 T HA 0.263 nan 4.350 nan 0.000 0.299 40 T C -2.340 172.375 174.700 0.025 0.000 1.052 40 T CA -1.019 61.092 62.100 0.019 0.000 0.996 40 T CB 2.905 71.783 68.868 0.017 0.000 1.070 40 T HN 0.385 8.531 8.240 0.021 0.106 0.465 41 E N 5.966 126.180 120.200 0.024 0.000 2.289 41 E HA 0.338 nan 4.350 nan 0.000 0.278 41 E C -0.942 175.685 176.600 0.045 0.000 1.032 41 E CA -0.583 55.837 56.400 0.032 0.000 0.854 41 E CB 0.418 30.133 29.700 0.026 0.000 1.046 41 E HN 0.284 8.656 8.360 0.020 0.000 0.409 42 L N 5.003 126.272 121.223 0.077 0.000 2.616 42 L HA 0.225 nan 4.340 nan 0.000 0.229 42 L C -1.104 175.862 176.870 0.160 0.000 1.110 42 L CA 0.109 55.020 54.840 0.118 0.000 0.884 42 L CB 1.141 43.325 42.059 0.209 0.000 1.115 42 L HN 0.591 8.866 8.230 0.076 0.000 0.481 43 V N -0.892 119.092 119.914 0.117 0.000 2.347 43 V HA 0.156 nan 4.120 nan 0.000 0.280 43 V C -1.332 174.798 176.094 0.059 0.000 1.021 43 V CA -1.808 60.555 62.300 0.104 0.000 0.847 43 V CB 0.001 31.855 31.823 0.052 0.000 0.990 43 V HN -0.586 7.938 8.190 0.081 -0.285 0.444 44 Q N 8.093 127.928 119.800 0.058 0.000 2.293 44 Q HA 0.064 nan 4.340 nan 0.000 0.263 44 Q C -0.153 175.874 176.000 0.045 0.000 1.002 44 Q CA -0.497 55.333 55.803 0.044 0.000 0.910 44 Q CB 0.675 29.440 28.738 0.044 0.000 1.185 44 Q HN 0.608 8.816 8.270 0.074 0.106 0.401 45 S N 4.901 120.624 115.700 0.037 0.000 2.846 45 S HA 0.161 nan 4.470 nan 0.000 0.249 45 S C -1.186 173.437 174.600 0.040 0.000 1.028 45 S CA -0.716 57.506 58.200 0.037 0.000 1.043 45 S CB 0.500 63.715 63.200 0.024 0.000 0.990 45 S HN 0.277 8.606 8.310 0.032 0.000 0.564 46 S N 0.061 115.785 115.700 0.040 0.000 2.540 46 S HA 0.232 nan 4.470 nan 0.000 0.275 46 S C -1.403 173.220 174.600 0.039 0.000 1.123 46 S CA -0.565 57.657 58.200 0.036 0.000 0.907 46 S CB 2.179 65.396 63.200 0.028 0.000 1.081 46 S HN -0.696 7.638 8.310 0.039 0.000 0.476 47 S N 2.661 118.385 115.700 0.039 0.000 2.690 47 S HA 0.417 nan 4.470 nan 0.000 0.291 47 S C 1.122 175.740 174.600 0.031 0.000 1.138 47 S CA -1.469 56.754 58.200 0.039 0.000 1.013 47 S CB 1.587 64.812 63.200 0.040 0.000 1.053 47 S HN -0.061 8.271 8.310 0.036 0.000 0.539 48 T N -0.437 114.135 114.554 0.031 0.000 2.904 48 T HA 0.045 nan 4.350 nan 0.000 0.267 48 T C 1.391 176.105 174.700 0.023 0.000 1.059 48 T CA 0.455 62.570 62.100 0.025 0.000 1.137 48 T CB 0.528 69.411 68.868 0.025 0.000 0.879 48 T HN 0.333 8.594 8.240 0.034 0.000 0.467 49 G N 2.076 110.891 108.800 0.025 0.000 2.179 49 G HA2 -0.338 nan 3.960 nan 0.000 0.220 49 G HA3 -0.338 nan 3.960 nan 0.000 0.220 49 G C -1.394 173.518 174.900 0.019 0.000 0.990 49 G CA -0.397 44.716 45.100 0.021 0.000 0.646 49 G HN -0.226 8.061 8.290 0.029 0.021 0.517 50 K N -0.434 119.979 120.400 0.022 0.000 2.422 50 K HA 0.349 nan 4.320 nan 0.000 0.251 50 K C -1.296 175.319 176.600 0.025 0.000 0.933 50 K CA -1.482 54.817 56.287 0.020 0.000 0.798 50 K CB 3.441 35.951 32.500 0.017 0.000 1.238 50 K HN -0.392 7.822 8.250 0.025 0.051 0.428 51 I N 3.744 124.328 120.570 0.023 0.000 2.322 51 I HA 0.039 nan 4.170 nan 0.000 0.292 51 I C -0.720 175.418 176.117 0.034 0.000 1.060 51 I CA -0.639 60.680 61.300 0.032 0.000 1.309 51 I CB 0.086 38.097 38.000 0.018 0.000 1.415 51 I HN 0.703 8.922 8.210 0.015 0.000 0.492 52 c N 9.127 127.754 118.600 0.046 0.000 2.648 52 c HA -0.075 nan 4.570 nan 0.000 0.419 52 c C 1.471 175.589 174.090 0.047 0.000 1.352 52 c CA 0.549 56.903 56.329 0.040 0.000 1.816 52 c CB -1.160 41.374 42.510 0.041 0.000 2.598 52 c HN 0.312 8.575 8.230 0.056 0.000 0.598 53 N N 6.086 124.805 118.700 0.032 0.000 2.416 53 N HA -0.247 nan 4.740 nan 0.000 0.215 53 N C -1.359 174.169 175.510 0.030 0.000 1.208 53 N CA -0.520 52.550 53.050 0.033 0.000 0.834 53 N CB -1.047 37.451 38.487 0.019 0.000 1.072 53 N HN 0.482 8.876 8.380 0.023 0.000 0.472 54 N N -1.724 116.989 118.700 0.023 0.000 2.516 54 N HA 0.239 nan 4.740 nan 0.000 0.268 54 N C -2.351 173.125 175.510 -0.058 0.000 1.096 54 N CA -1.144 51.898 53.050 -0.014 0.000 0.954 54 N CB 2.897 41.377 38.487 -0.011 0.000 1.676 54 N HN -0.733 7.564 8.380 0.035 0.104 0.490 55 P HA 0.009 nan 4.420 nan 0.000 0.245 55 P C -0.732 176.449 177.300 -0.198 0.000 1.206 55 P CA 0.838 63.821 63.100 -0.196 0.000 0.781 55 P CB 0.306 31.866 31.700 -0.233 0.000 0.994 56 H N -1.330 117.796 119.070 0.093 0.000 2.505 56 H HA 0.122 nan 4.556 nan 0.000 0.355 56 H C -0.755 174.619 175.328 0.077 0.000 1.179 56 H CA -0.749 55.371 56.048 0.120 0.000 1.343 56 H CB 1.091 30.978 29.762 0.208 0.000 1.501 56 H HN -0.107 8.021 8.280 -0.173 0.049 0.569 57 R N 2.559 123.178 120.500 0.199 0.000 2.308 57 R HA 0.059 nan 4.340 nan 0.000 0.325 57 R C -0.829 175.548 176.300 0.128 0.000 1.161 57 R CA -0.608 55.571 56.100 0.132 0.000 1.022 57 R CB -0.390 29.982 30.300 0.119 0.000 1.091 57 R HN 0.132 8.906 8.270 0.237 -0.362 0.497 58 I N 6.285 126.905 120.570 0.084 0.000 2.441 58 I HA 0.102 nan 4.170 nan 0.000 0.287 58 I C -1.058 175.064 176.117 0.008 0.000 1.049 58 I CA -0.183 61.134 61.300 0.029 0.000 1.381 58 I CB 0.686 38.689 38.000 0.005 0.000 1.409 58 I HN -0.018 8.238 8.210 0.076 0.000 0.523 59 L N 9.660 130.850 121.223 -0.056 0.000 2.298 59 L HA 0.321 nan 4.340 nan 0.000 0.284 59 L C -2.341 174.291 176.870 -0.395 0.000 1.013 59 L CA -1.500 53.254 54.840 -0.144 0.000 0.824 59 L CB 2.946 44.941 42.059 -0.106 0.000 1.221 59 L HN 0.738 8.921 8.230 -0.079 0.000 0.418 60 D N 6.437 126.695 120.400 -0.237 0.000 2.295 60 D HA 0.216 nan 4.640 nan 0.000 0.248 60 D C 0.592 176.722 176.300 -0.282 0.000 1.154 60 D CA -0.698 53.150 54.000 -0.253 0.000 0.857 60 D CB 1.290 42.027 40.800 -0.105 0.000 1.117 60 D HN 0.324 8.626 8.370 -0.115 0.000 0.468 61 G N 4.356 112.838 108.800 -0.530 0.000 2.679 61 G HA2 -0.108 nan 3.960 nan 0.000 0.212 61 G HA3 -0.108 nan 3.960 nan 0.000 0.212 61 G C 0.447 175.335 174.900 -0.021 0.000 1.137 61 G CA 0.063 44.849 45.100 -0.524 0.000 0.787 61 G HN 0.439 8.416 8.290 -0.521 0.000 0.534 62 I N -0.292 120.297 120.570 0.032 0.000 4.907 62 I HA -0.688 nan 4.170 nan 0.000 0.038 62 I C -1.162 175.006 176.117 0.086 0.000 0.635 62 I CA 2.293 63.643 61.300 0.085 0.000 0.210 62 I CB -1.978 36.109 38.000 0.145 0.000 0.322 62 I HN 0.129 8.571 8.210 -0.043 -0.257 0.151 63 D N 0.343 120.822 120.400 0.131 0.000 2.615 63 D HA 0.090 nan 4.640 nan 0.000 0.236 63 D C -1.032 175.264 176.300 -0.008 0.000 1.233 63 D CA -1.427 52.641 54.000 0.113 0.000 0.829 63 D CB -0.965 39.989 40.800 0.256 0.000 1.024 63 D HN -0.097 8.378 8.370 0.176 0.000 0.490 64 c N -0.550 118.016 118.600 -0.058 0.000 2.417 64 c HA 0.539 nan 4.570 nan 0.000 0.324 64 c C -0.027 173.980 174.090 -0.139 0.000 1.240 64 c CA -0.721 55.491 56.329 -0.196 0.000 1.632 64 c CB 1.879 44.208 42.510 -0.301 0.000 2.241 64 c HN -0.208 7.821 8.230 -0.011 0.194 0.499 65 T N 0.415 114.897 114.554 -0.121 0.000 2.816 65 T HA 0.324 nan 4.350 nan 0.000 0.282 65 T C 0.759 175.283 174.700 -0.293 0.000 0.993 65 T CA -1.333 60.704 62.100 -0.106 0.000 0.994 65 T CB 1.423 70.271 68.868 -0.033 0.000 1.025 65 T HN 0.233 8.402 8.240 -0.118 0.000 0.529 66 L N 0.844 121.735 121.223 -0.553 0.000 2.046 66 L HA -0.185 nan 4.340 nan 0.000 0.208 66 L C 1.201 177.707 176.870 -0.606 0.000 1.077 66 L CA 3.251 57.492 54.840 -0.998 0.000 0.747 66 L CB 0.040 41.313 42.059 -1.311 0.000 0.896 66 L HN 0.300 8.604 8.230 -0.455 -0.347 0.432 67 I N -1.578 118.730 120.570 -0.437 0.000 2.226 67 I HA -0.525 nan 4.170 nan 0.000 0.245 67 I C 1.993 177.944 176.117 -0.278 0.000 1.100 67 I CA 3.026 64.104 61.300 -0.370 0.000 1.374 67 I CB -1.614 36.204 38.000 -0.304 0.000 1.057 67 I HN -0.078 7.905 8.210 -0.378 0.000 0.413 68 D N -0.185 120.115 120.400 -0.167 0.000 2.144 68 D HA -0.264 nan 4.640 nan 0.000 0.200 68 D C 2.341 178.541 176.300 -0.167 0.000 0.978 68 D CA 3.594 57.520 54.000 -0.122 0.000 0.833 68 D CB -0.492 40.268 40.800 -0.067 0.000 0.961 68 D HN -0.640 7.660 8.370 -0.117 0.000 0.470 69 A N -0.384 122.289 122.820 -0.244 0.000 1.940 69 A HA -0.233 nan 4.320 nan 0.000 0.219 69 A C 1.570 179.091 177.584 -0.106 0.000 1.176 69 A CA 2.938 54.866 52.037 -0.182 0.000 0.631 69 A CB -0.481 18.299 19.000 -0.367 0.000 0.814 69 A HN -0.345 7.618 8.150 -0.312 0.000 0.446 70 L N -1.928 119.164 121.223 -0.219 0.000 1.988 70 L HA -0.232 nan 4.340 nan 0.000 0.207 70 L C 1.463 178.269 176.870 -0.108 0.000 1.071 70 L CA 2.891 57.593 54.840 -0.230 0.000 0.744 70 L CB 0.036 41.818 42.059 -0.461 0.000 0.893 70 L HN -0.512 7.427 8.230 -0.312 0.104 0.433 71 L N -4.814 116.278 121.223 -0.219 0.000 2.083 71 L HA -0.324 nan 4.340 nan 0.000 0.209 71 L C 0.951 177.798 176.870 -0.038 0.000 1.083 71 L CA 2.066 56.752 54.840 -0.256 0.000 0.752 71 L CB 0.444 42.117 42.059 -0.644 0.000 0.899 71 L HN 0.176 8.235 8.230 -0.285 0.000 0.433 72 G N -5.708 103.109 108.800 0.029 0.000 2.288 72 G HA2 -0.434 nan 3.960 nan 0.000 0.205 72 G HA3 -0.434 nan 3.960 nan 0.000 0.205 72 G C -1.171 173.803 174.900 0.123 0.000 1.071 72 G CA -0.772 44.371 45.100 0.071 0.000 0.788 72 G HN -0.148 8.112 8.290 -0.024 0.015 0.491 73 D N 2.015 122.490 120.400 0.126 0.000 2.533 73 D HA 0.015 nan 4.640 nan 0.000 0.236 73 D C -0.222 176.078 176.300 0.001 0.000 1.137 73 D CA -0.687 53.336 54.000 0.039 0.000 0.867 73 D CB 0.860 41.677 40.800 0.029 0.000 1.170 73 D HN -0.628 7.797 8.370 0.093 0.000 0.474 74 P HA -0.300 nan 4.420 nan 0.000 0.216 74 P C 1.138 178.490 177.300 0.088 0.000 1.157 74 P CA 2.642 65.771 63.100 0.049 0.000 0.880 74 P CB 0.008 31.741 31.700 0.055 0.000 0.791 75 H N -4.428 114.661 119.070 0.031 0.000 2.561 75 H HA -0.029 nan 4.556 nan 0.000 0.278 75 H C 0.587 175.947 175.328 0.054 0.000 1.014 75 H CA 2.295 58.368 56.048 0.043 0.000 1.211 75 H CB -0.817 28.974 29.762 0.049 0.000 1.365 75 H HN -0.053 8.634 8.280 0.241 -0.263 0.594 76 c N 0.368 118.849 118.600 -0.198 0.000 2.881 76 c HA 0.317 nan 4.570 nan 0.000 0.290 76 c C 0.294 174.455 174.090 0.118 0.000 1.362 76 c CA -1.166 55.142 56.329 -0.036 0.000 1.757 76 c CB -0.536 41.903 42.510 -0.117 0.000 2.265 76 c HN -0.026 7.931 8.230 -0.141 0.188 0.600 77 D N 2.297 122.723 120.400 0.045 0.000 2.309 77 D HA -0.153 nan 4.640 nan 0.000 0.212 77 D C 1.561 177.865 176.300 0.006 0.000 0.968 77 D CA 3.304 57.330 54.000 0.042 0.000 0.882 77 D CB -0.311 40.507 40.800 0.029 0.000 0.918 77 D HN 0.143 8.368 8.370 0.028 0.161 0.503 78 V N -1.626 118.238 119.914 -0.084 0.000 2.568 78 V HA -0.287 nan 4.120 nan 0.000 0.253 78 V C 1.543 177.445 176.094 -0.320 0.000 1.072 78 V CA 2.568 64.707 62.300 -0.268 0.000 1.084 78 V CB -0.690 30.822 31.823 -0.519 0.000 0.676 78 V HN -0.274 7.826 8.190 -0.056 0.056 0.469 79 F N -3.562 116.399 119.950 0.019 0.000 2.732 79 F HA 0.144 nan 4.527 nan 0.000 0.303 79 F C -0.059 175.798 175.800 0.094 0.000 1.110 79 F CA -0.185 57.853 58.000 0.064 0.000 1.355 79 F CB -0.392 38.654 39.000 0.075 0.000 1.081 79 F HN -0.428 7.918 8.300 0.158 0.049 0.565 80 Q N 0.047 119.954 119.800 0.177 0.000 2.330 80 Q HA -0.281 nan 4.340 nan 0.000 0.279 80 Q C 0.112 176.208 176.000 0.160 0.000 1.024 80 Q CA 1.496 57.392 55.803 0.156 0.000 0.900 80 Q CB -0.013 28.776 28.738 0.084 0.000 1.221 80 Q HN -0.623 7.638 8.270 0.100 0.068 0.396 81 N N -1.426 117.387 118.700 0.189 0.000 2.753 81 N HA -0.454 nan 4.740 nan 0.000 0.251 81 N C -0.974 174.640 175.510 0.174 0.000 1.097 81 N CA 1.506 54.652 53.050 0.161 0.000 0.786 81 N CB -1.056 37.489 38.487 0.097 0.000 1.137 81 N HN 0.570 9.087 8.380 0.227 0.000 0.566 82 E N -1.850 118.508 120.200 0.263 0.000 2.371 82 E HA 0.153 nan 4.350 nan 0.000 0.257 82 E C -0.922 175.885 176.600 0.345 0.000 1.134 82 E CA -0.933 55.651 56.400 0.307 0.000 0.919 82 E CB 1.889 31.840 29.700 0.418 0.000 1.025 82 E HN -0.518 7.975 8.360 0.309 0.052 0.438 83 T N -3.682 111.053 114.554 0.303 0.000 2.883 83 T HA 0.910 nan 4.350 nan 0.000 0.296 83 T C -1.430 173.443 174.700 0.288 0.000 1.117 83 T CA -1.862 60.290 62.100 0.085 0.000 1.006 83 T CB 2.264 71.090 68.868 -0.069 0.000 1.191 83 T HN -0.163 8.257 8.240 0.300 0.000 0.508 84 W N -2.511 118.836 121.300 0.078 0.000 3.153 84 W HA 0.405 nan 4.660 nan 0.000 0.316 84 W C -1.899 174.644 176.519 0.040 0.000 1.255 84 W CA -0.490 56.892 57.345 0.063 0.000 1.192 84 W CB 1.417 30.937 29.460 0.100 0.000 1.400 84 W HN -0.049 7.714 8.180 -0.695 0.000 0.568 85 D N -0.439 120.078 120.400 0.196 0.000 2.262 85 D HA 0.191 nan 4.640 nan 0.000 0.212 85 D C -0.923 175.422 176.300 0.076 0.000 0.964 85 D CA 2.546 56.626 54.000 0.133 0.000 0.875 85 D CB 2.357 43.273 40.800 0.194 0.000 0.996 85 D HN 0.367 8.758 8.370 0.222 0.112 0.497 86 L N -2.790 118.474 121.223 0.069 0.000 2.439 86 L HA 0.420 nan 4.340 nan 0.000 0.270 86 L C -2.832 174.044 176.870 0.011 0.000 0.972 86 L CA -0.257 54.501 54.840 -0.137 0.000 0.836 86 L CB 3.161 44.925 42.059 -0.492 0.000 1.255 86 L HN -0.446 7.871 8.230 0.144 0.000 0.404 87 F N 8.792 128.552 119.950 -0.316 0.000 2.411 87 F HA 0.497 nan 4.527 nan 0.000 0.355 87 F C -1.927 173.669 175.800 -0.340 0.000 1.117 87 F CA -1.585 56.088 58.000 -0.545 0.000 1.139 87 F CB 1.952 40.280 39.000 -1.121 0.000 1.120 87 F HN 0.164 8.464 8.300 -0.001 0.000 0.493 88 V N 9.105 128.813 119.914 -0.342 0.000 2.364 88 V HA 0.195 nan 4.120 nan 0.000 0.272 88 V C -1.311 174.694 176.094 -0.148 0.000 1.036 88 V CA -0.847 61.348 62.300 -0.176 0.000 0.880 88 V CB -0.143 31.580 31.823 -0.168 0.000 0.991 88 V HN 0.899 8.729 8.190 -0.600 0.000 0.460 89 E N 8.102 128.303 120.200 0.002 0.000 2.197 89 E HA 0.418 nan 4.350 nan 0.000 0.281 89 E C -1.096 175.500 176.600 -0.007 0.000 0.995 89 E CA -0.668 55.749 56.400 0.029 0.000 0.808 89 E CB 1.821 31.549 29.700 0.047 0.000 1.093 89 E HN 0.740 9.003 8.360 0.014 0.105 0.394 90 R N 2.503 123.000 120.500 -0.006 0.000 2.598 90 R HA 0.411 nan 4.340 nan 0.000 0.279 90 R C 1.783 178.096 176.300 0.021 0.000 0.984 90 R CA -2.822 53.281 56.100 0.004 0.000 0.999 90 R CB 1.096 31.403 30.300 0.012 0.000 1.114 90 R HN 0.644 8.912 8.270 -0.003 0.000 0.493 91 S N 3.340 119.053 115.700 0.022 0.000 2.474 91 S HA -0.166 nan 4.470 nan 0.000 0.235 91 S C 0.763 175.391 174.600 0.047 0.000 0.997 91 S CA 2.972 61.187 58.200 0.025 0.000 0.949 91 S CB -0.203 63.007 63.200 0.017 0.000 0.766 91 S HN 0.690 9.377 8.310 0.016 -0.368 0.517 92 K N -0.895 119.544 120.400 0.066 0.000 2.487 92 K HA 0.073 nan 4.320 nan 0.000 0.192 92 K C -0.207 176.502 176.600 0.182 0.000 1.027 92 K CA -1.135 55.218 56.287 0.109 0.000 1.054 92 K CB -0.321 32.243 32.500 0.108 0.000 0.824 92 K HN -0.078 8.155 8.250 0.054 0.050 0.510 93 A N 0.634 123.531 122.820 0.128 0.000 2.498 93 A HA -0.022 nan 4.320 nan 0.000 0.239 93 A C -1.254 176.435 177.584 0.175 0.000 1.068 93 A CA 0.861 52.964 52.037 0.111 0.000 0.766 93 A CB 0.510 19.531 19.000 0.035 0.000 1.003 93 A HN -0.637 7.493 8.150 0.084 0.071 0.497 94 F N 1.263 121.291 119.950 0.129 0.000 2.613 94 F HA 0.329 nan 4.527 nan 0.000 0.310 94 F C -2.069 173.847 175.800 0.193 0.000 1.085 94 F CA -1.990 56.064 58.000 0.090 0.000 0.945 94 F CB 2.749 41.753 39.000 0.007 0.000 1.298 94 F HN -0.071 8.050 8.300 -0.298 0.000 0.455 95 S N -0.349 115.493 115.700 0.237 0.000 2.608 95 S HA 0.102 nan 4.470 nan 0.000 0.291 95 S C -1.530 173.260 174.600 0.316 0.000 1.146 95 S CA -0.347 57.997 58.200 0.239 0.000 1.043 95 S CB 1.518 64.863 63.200 0.241 0.000 1.037 95 S HN -0.128 8.334 8.310 0.252 0.000 0.520 96 N N 1.953 120.818 118.700 0.275 0.000 2.605 96 N HA 0.091 nan 4.740 nan 0.000 0.265 96 N C -2.709 172.868 175.510 0.112 0.000 1.625 96 N CA 0.447 53.632 53.050 0.224 0.000 0.862 96 N CB 0.872 39.550 38.487 0.319 0.000 1.415 96 N HN 0.212 9.094 8.380 0.276 -0.336 0.513 97 c N -2.845 115.787 118.600 0.053 0.000 3.236 97 c HA 0.280 nan 4.570 nan 0.000 0.376 97 c C -1.718 172.327 174.090 -0.076 0.000 2.349 97 c CA -1.919 54.333 56.329 -0.128 0.000 1.235 97 c CB 3.119 45.366 42.510 -0.438 0.000 2.754 97 c HN -0.435 7.867 8.230 0.121 0.000 0.443 98 Y N 2.724 122.850 120.300 -0.289 0.000 2.721 98 Y HA -0.089 nan 4.550 nan 0.000 0.329 98 Y C -2.047 173.959 175.900 0.177 0.000 1.211 98 Y CA -0.531 57.545 58.100 -0.039 0.000 1.512 98 Y CB 0.050 38.471 38.460 -0.065 0.000 1.249 98 Y HN 0.175 8.162 8.280 -0.489 0.000 0.549 99 P HA -0.018 nan 4.420 nan 0.000 0.262 99 P C -2.217 175.291 177.300 0.347 0.000 1.199 99 P CA 0.307 63.496 63.100 0.148 0.000 0.763 99 P CB 0.029 31.705 31.700 -0.040 0.000 0.790 100 Y N 0.961 121.362 120.300 0.168 0.000 2.605 100 Y HA 0.745 nan 4.550 nan 0.000 0.343 100 Y C -2.285 173.641 175.900 0.044 0.000 1.036 100 Y CA -3.003 55.168 58.100 0.118 0.000 1.065 100 Y CB 3.328 41.819 38.460 0.052 0.000 1.288 100 Y HN -0.380 7.920 8.280 0.034 0.000 0.481 101 D N -2.485 117.934 120.400 0.030 0.000 2.645 101 D HA 0.113 nan 4.640 nan 0.000 0.228 101 D C -2.225 174.100 176.300 0.042 0.000 1.148 101 D CA -1.561 52.385 54.000 -0.089 0.000 0.860 101 D CB 3.662 44.415 40.800 -0.079 0.000 1.548 101 D HN 0.141 8.617 8.370 0.176 0.000 0.460 102 V N 0.487 120.431 119.914 0.050 0.000 2.376 102 V HA 0.352 nan 4.120 nan 0.000 0.287 102 V C -0.696 175.378 176.094 -0.033 0.000 1.015 102 V CA -2.967 59.344 62.300 0.019 0.000 0.834 102 V CB 1.238 33.158 31.823 0.162 0.000 1.001 102 V HN 0.344 8.544 8.190 0.016 0.000 0.428 103 P HA -0.205 nan 4.420 nan 0.000 0.217 103 P C -0.443 176.854 177.300 -0.006 0.000 1.162 103 P CA 2.407 65.451 63.100 -0.093 0.000 0.901 103 P CB 0.391 31.997 31.700 -0.157 0.000 0.793 104 D N -4.098 116.319 120.400 0.028 0.000 2.683 104 D HA 0.163 nan 4.640 nan 0.000 0.309 104 D C -0.056 176.306 176.300 0.103 0.000 1.238 104 D CA -2.244 51.810 54.000 0.090 0.000 0.936 104 D CB -0.581 40.301 40.800 0.136 0.000 1.001 104 D HN -0.268 8.102 8.370 -0.001 0.000 0.505 105 Y N 4.988 125.263 120.300 -0.042 0.000 2.102 105 Y HA -0.630 nan 4.550 nan 0.000 0.280 105 Y C 0.088 175.939 175.900 -0.080 0.000 1.178 105 Y CA 4.413 62.472 58.100 -0.069 0.000 1.146 105 Y CB 0.235 38.650 38.460 -0.075 0.000 0.968 105 Y HN -0.377 7.963 8.280 0.188 0.052 0.504 106 A N -3.555 119.363 122.820 0.164 0.000 1.908 106 A HA -0.415 nan 4.320 nan 0.000 0.218 106 A C 2.261 179.814 177.584 -0.053 0.000 1.181 106 A CA 3.171 55.244 52.037 0.060 0.000 0.627 106 A CB -1.337 17.706 19.000 0.072 0.000 0.818 106 A HN 0.459 8.696 8.150 0.188 0.026 0.445 107 S N -0.296 115.386 115.700 -0.030 0.000 2.387 107 S HA -0.216 nan 4.470 nan 0.000 0.226 107 S C 1.835 176.280 174.600 -0.258 0.000 1.026 107 S CA 3.467 61.624 58.200 -0.071 0.000 0.972 107 S CB 0.047 63.287 63.200 0.066 0.000 0.814 107 S HN -0.563 8.057 8.310 0.031 -0.291 0.477 108 L N 2.256 123.276 121.223 -0.339 0.000 2.027 108 L HA -0.287 nan 4.340 nan 0.000 0.206 108 L C 0.706 177.259 176.870 -0.527 0.000 1.074 108 L CA 2.892 57.374 54.840 -0.596 0.000 0.745 108 L CB -0.369 41.373 42.059 -0.529 0.000 0.898 108 L HN -0.316 7.795 8.230 -0.197 0.000 0.433 109 R N -1.453 118.738 120.500 -0.514 0.000 2.091 109 R HA -0.482 nan 4.340 nan 0.000 0.238 109 R C 2.164 178.273 176.300 -0.319 0.000 1.136 109 R CA 3.802 59.620 56.100 -0.469 0.000 0.959 109 R CB -0.333 29.701 30.300 -0.445 0.000 0.856 109 R HN 0.412 8.359 8.270 -0.538 0.000 0.437 110 S N -0.489 115.064 115.700 -0.245 0.000 2.345 110 S HA -0.256 nan 4.470 nan 0.000 0.220 110 S C 1.850 176.345 174.600 -0.175 0.000 1.031 110 S CA 3.264 61.366 58.200 -0.163 0.000 0.996 110 S CB -0.132 62.999 63.200 -0.114 0.000 0.882 110 S HN -0.543 7.534 8.310 -0.244 0.087 0.445 111 L N 0.863 121.930 121.223 -0.260 0.000 2.046 111 L HA -0.311 nan 4.340 nan 0.000 0.208 111 L C 1.916 178.639 176.870 -0.245 0.000 1.077 111 L CA 3.017 57.686 54.840 -0.285 0.000 0.747 111 L CB 0.090 41.854 42.059 -0.491 0.000 0.896 111 L HN -0.111 7.932 8.230 -0.311 0.000 0.432 112 V N -1.670 118.075 119.914 -0.282 0.000 2.407 112 V HA -0.398 nan 4.120 nan 0.000 0.245 112 V C 1.607 177.708 176.094 0.011 0.000 1.041 112 V CA 3.927 66.115 62.300 -0.186 0.000 1.040 112 V CB -1.014 30.632 31.823 -0.295 0.000 0.671 112 V HN -0.022 7.952 8.190 -0.361 0.000 0.455 113 A N -0.943 121.858 122.820 -0.031 0.000 1.948 113 A HA -0.353 nan 4.320 nan 0.000 0.220 113 A C 2.052 179.771 177.584 0.225 0.000 1.177 113 A CA 3.523 55.636 52.037 0.126 0.000 0.636 113 A CB -0.595 18.384 19.000 -0.035 0.000 0.815 113 A HN 0.153 8.142 8.150 -0.159 0.067 0.449 114 S N -4.544 111.193 115.700 0.062 0.000 2.524 114 S HA -0.114 nan 4.470 nan 0.000 0.216 114 S C 1.729 176.307 174.600 -0.038 0.000 0.987 114 S CA 2.402 60.623 58.200 0.036 0.000 0.909 114 S CB -0.113 63.094 63.200 0.012 0.000 0.781 114 S HN 0.031 8.338 8.310 -0.005 0.000 0.521 115 S N 2.061 117.721 115.700 -0.067 0.000 2.368 115 S HA -0.215 nan 4.470 nan 0.000 0.224 115 S C 1.316 175.755 174.600 -0.269 0.000 1.029 115 S CA 1.748 59.873 58.200 -0.125 0.000 0.988 115 S CB -0.111 63.026 63.200 -0.106 0.000 0.838 115 S HN -0.698 7.488 8.310 -0.045 0.097 0.462 116 G N 0.462 108.993 108.800 -0.449 0.000 2.159 116 G HA2 -0.335 nan 3.960 nan 0.000 0.256 116 G HA3 -0.335 nan 3.960 nan 0.000 0.256 116 G C -2.144 171.880 174.900 -1.459 0.000 0.977 116 G CA 0.674 45.045 45.100 -1.214 0.000 0.652 116 G HN -0.283 7.897 8.290 -0.184 0.000 0.531 117 T N -1.480 112.575 114.554 -0.832 0.000 2.956 117 T HA 0.513 nan 4.350 nan 0.000 0.312 117 T C -1.550 173.153 174.700 0.004 0.000 1.151 117 T CA -0.860 60.996 62.100 -0.406 0.000 1.024 117 T CB 1.777 70.518 68.868 -0.211 0.000 1.140 117 T HN -0.582 7.312 8.240 -0.512 0.038 0.473 118 L N 4.379 125.740 121.223 0.230 0.000 2.965 118 L HA 0.353 nan 4.340 nan 0.000 0.254 118 L C -0.486 176.627 176.870 0.404 0.000 1.220 118 L CA -1.072 54.020 54.840 0.421 0.000 1.023 118 L CB 0.604 42.929 42.059 0.443 0.000 1.355 118 L HN 0.684 9.034 8.230 0.201 0.000 0.545 119 E N 0.940 121.275 120.200 0.225 0.000 2.606 119 E HA -0.296 nan 4.350 nan 0.000 0.248 119 E C -1.751 174.892 176.600 0.072 0.000 1.005 119 E CA 1.338 57.805 56.400 0.111 0.000 0.946 119 E CB 0.086 29.792 29.700 0.010 0.000 0.928 119 E HN -0.587 7.789 8.360 0.152 0.075 0.494 120 F N 6.668 126.489 119.950 -0.215 0.000 2.520 120 F HA 0.585 nan 4.527 nan 0.000 0.322 120 F C -1.431 174.122 175.800 -0.411 0.000 1.103 120 F CA -1.273 56.445 58.000 -0.469 0.000 0.926 120 F CB 2.874 41.540 39.000 -0.557 0.000 1.154 120 F HN -0.295 8.328 8.300 0.091 -0.268 0.453 121 I N 7.410 127.270 120.570 -1.184 0.000 2.406 121 I HA 0.254 nan 4.170 nan 0.000 0.290 121 I C -1.140 174.385 176.117 -0.987 0.000 0.999 121 I CA -2.162 58.580 61.300 -0.931 0.000 1.124 121 I CB 1.796 39.079 38.000 -1.195 0.000 1.289 121 I HN 0.921 8.105 8.210 -1.710 0.000 0.441 122 T N 8.283 122.583 114.554 -0.423 0.000 2.856 122 T HA 0.171 nan 4.350 nan 0.000 0.292 122 T C -0.935 173.706 174.700 -0.099 0.000 0.980 122 T CA -0.337 61.666 62.100 -0.161 0.000 1.091 122 T CB 0.356 69.265 68.868 0.069 0.000 0.936 122 T HN 0.263 8.350 8.240 -0.255 0.000 0.503 123 E N 5.344 125.544 120.200 0.000 0.000 2.263 123 E HA 0.302 nan 4.350 nan 0.000 0.264 123 E C -0.019 176.529 176.600 -0.087 0.000 0.923 123 E CA -1.459 54.895 56.400 -0.076 0.000 0.802 123 E CB 3.084 32.690 29.700 -0.157 0.000 1.228 123 E HN 0.343 8.674 8.360 0.128 0.106 0.417 124 G N 1.970 110.662 108.800 -0.180 0.000 3.213 124 G HA2 0.127 nan 3.960 nan 0.000 0.263 124 G HA3 0.127 nan 3.960 nan 0.000 0.263 124 G C -0.807 173.958 174.900 -0.225 0.000 0.829 124 G CA -0.424 44.601 45.100 -0.125 0.000 1.983 124 G HN 0.514 8.677 8.290 -0.212 0.000 0.616 125 F N 2.729 122.630 119.950 -0.080 0.000 2.484 125 F HA -0.084 nan 4.527 nan 0.000 0.360 125 F C -0.044 175.446 175.800 -0.517 0.000 1.101 125 F CA 0.786 58.578 58.000 -0.346 0.000 1.251 125 F CB 0.980 39.800 39.000 -0.301 0.000 1.132 125 F HN -0.580 7.779 8.300 0.173 0.045 0.570 126 T N 5.463 119.732 114.554 -0.474 0.000 2.809 126 T HA 0.170 nan 4.350 nan 0.000 0.296 126 T C -0.763 173.656 174.700 -0.469 0.000 1.015 126 T CA -0.468 61.424 62.100 -0.346 0.000 0.954 126 T CB 0.170 68.927 68.868 -0.186 0.000 0.950 126 T HN 0.098 8.049 8.240 -0.482 0.000 0.450 127 W N 6.986 128.318 121.300 0.053 0.000 2.316 127 W HA 0.146 nan 4.660 nan 0.000 0.339 127 W C 0.013 176.515 176.519 -0.029 0.000 1.002 127 W CA -1.509 55.839 57.345 0.005 0.000 1.465 127 W CB -0.205 29.249 29.460 -0.009 0.000 1.300 127 W HN 0.366 8.546 8.180 0.000 0.000 0.378 128 T N -0.066 114.545 114.554 0.095 0.000 2.743 128 T HA 0.297 nan 4.350 nan 0.000 0.293 128 T C 0.591 175.304 174.700 0.021 0.000 0.945 128 T CA -0.483 61.642 62.100 0.043 0.000 1.030 128 T CB -0.142 68.731 68.868 0.008 0.000 0.912 128 T HN 0.257 8.533 8.240 0.060 0.000 0.483 129 G N 4.109 112.906 108.800 -0.005 0.000 2.184 129 G HA2 -0.299 nan 3.960 nan 0.000 0.206 129 G HA3 -0.299 nan 3.960 nan 0.000 0.206 129 G C -2.256 172.579 174.900 -0.108 0.000 0.995 129 G CA 0.093 45.168 45.100 -0.041 0.000 0.651 129 G HN 0.541 8.833 8.290 0.004 0.000 0.511 130 V N -5.764 114.076 119.914 -0.124 0.000 3.074 130 V HA 0.728 nan 4.120 nan 0.000 0.314 130 V C -0.818 175.201 176.094 -0.124 0.000 1.117 130 V CA -3.284 58.883 62.300 -0.222 0.000 1.014 130 V CB 2.195 33.769 31.823 -0.415 0.000 1.057 130 V HN -0.826 7.334 8.190 -0.049 0.000 0.438 131 T N 4.892 119.358 114.554 -0.146 0.000 2.728 131 T HA 0.292 nan 4.350 nan 0.000 0.296 131 T C -0.544 174.075 174.700 -0.136 0.000 0.940 131 T CA 0.091 62.117 62.100 -0.123 0.000 1.013 131 T CB -0.100 68.679 68.868 -0.148 0.000 0.912 131 T HN 0.390 8.417 8.240 -0.177 0.107 0.484 132 Q N 5.862 125.616 119.800 -0.077 0.000 2.316 132 Q HA 0.139 nan 4.340 nan 0.000 0.215 132 Q C 0.213 176.161 176.000 -0.088 0.000 1.020 132 Q CA 0.299 56.064 55.803 -0.064 0.000 0.970 132 Q CB 1.085 29.847 28.738 0.038 0.000 1.187 132 Q HN 0.366 8.610 8.270 -0.043 0.000 0.546 133 N N -4.366 114.299 118.700 -0.059 0.000 2.747 133 N HA -0.411 nan 4.740 nan 0.000 0.249 133 N C -0.233 175.202 175.510 -0.125 0.000 1.107 133 N CA 0.611 53.636 53.050 -0.041 0.000 0.707 133 N CB -1.435 37.052 38.487 0.000 0.000 1.054 133 N HN 0.385 9.094 8.380 -0.045 -0.356 0.555 134 G N -0.449 108.187 108.800 -0.273 0.000 2.414 134 G HA2 -0.173 nan 3.960 nan 0.000 0.236 134 G HA3 -0.173 nan 3.960 nan 0.000 0.236 134 G C -1.678 173.053 174.900 -0.281 0.000 1.293 134 G CA 0.299 45.098 45.100 -0.502 0.000 0.869 134 G HN -0.334 7.764 8.290 -0.267 0.031 0.556 135 R N -0.451 119.949 120.500 -0.167 0.000 2.817 135 R HA 0.625 nan 4.340 nan 0.000 0.268 135 R C -2.200 174.258 176.300 0.263 0.000 1.027 135 R CA -1.815 54.372 56.100 0.145 0.000 0.928 135 R CB 3.153 33.530 30.300 0.128 0.000 1.228 135 R HN -0.174 7.925 8.270 -0.285 0.000 0.469 136 S N -1.962 113.980 115.700 0.404 0.000 2.569 136 S HA 0.263 nan 4.470 nan 0.000 0.280 136 S C 0.028 174.760 174.600 0.220 0.000 1.111 136 S CA -2.030 56.409 58.200 0.398 0.000 0.887 136 S CB 2.804 66.416 63.200 0.688 0.000 1.095 136 S HN 0.756 9.252 8.310 0.408 0.059 0.476 137 N N 5.822 124.605 118.700 0.138 0.000 2.515 137 N HA -0.043 nan 4.740 nan 0.000 0.185 137 N C 0.320 175.851 175.510 0.035 0.000 1.109 137 N CA 1.367 54.459 53.050 0.072 0.000 0.903 137 N CB -0.349 38.166 38.487 0.045 0.000 0.969 137 N HN 0.550 9.016 8.380 0.144 0.000 0.450 138 A N -2.421 120.410 122.820 0.019 0.000 2.218 138 A HA 0.036 nan 4.320 nan 0.000 0.209 138 A C -0.731 176.841 177.584 -0.020 0.000 1.168 138 A CA 0.482 52.488 52.037 -0.051 0.000 0.804 138 A CB 0.380 19.271 19.000 -0.181 0.000 0.834 138 A HN -0.475 7.669 8.150 0.060 0.042 0.482 139 c N -1.918 116.700 118.600 0.030 0.000 3.169 139 c HA 0.234 nan 4.570 nan 0.000 0.232 139 c C -1.728 172.381 174.090 0.031 0.000 1.316 139 c CA -1.663 54.656 56.329 -0.017 0.000 1.545 139 c CB -1.415 41.040 42.510 -0.092 0.000 1.785 139 c HN -0.541 7.568 8.230 0.087 0.173 0.454 140 K N 3.051 123.472 120.400 0.036 0.000 2.436 140 K HA -0.197 nan 4.320 nan 0.000 0.282 140 K C -1.000 175.630 176.600 0.050 0.000 1.044 140 K CA 0.153 56.469 56.287 0.047 0.000 1.028 140 K CB 0.094 32.619 32.500 0.041 0.000 0.919 140 K HN -0.001 8.267 8.250 0.029 0.000 0.474 141 R N 8.029 128.562 120.500 0.055 0.000 2.275 141 R HA 0.069 nan 4.340 nan 0.000 0.326 141 R C -0.234 176.096 176.300 0.049 0.000 0.973 141 R CA -1.111 55.021 56.100 0.054 0.000 0.854 141 R CB 0.774 31.108 30.300 0.058 0.000 1.156 141 R HN -0.329 7.868 8.270 0.060 0.109 0.487 142 G N 8.129 116.957 108.800 0.047 0.000 2.556 142 G HA2 -0.341 nan 3.960 nan 0.000 0.283 142 G HA3 -0.341 nan 3.960 nan 0.000 0.283 142 G C -1.652 173.269 174.900 0.036 0.000 1.177 142 G CA 0.249 45.373 45.100 0.040 0.000 0.978 142 G HN 0.110 8.431 8.290 0.051 0.000 0.554 143 P HA 0.015 nan 4.420 nan 0.000 0.221 143 P C -0.415 176.903 177.300 0.031 0.000 1.155 143 P CA 0.566 63.682 63.100 0.028 0.000 0.812 143 P CB 0.666 32.380 31.700 0.024 0.000 0.801 144 G N -1.431 107.389 108.800 0.034 0.000 2.563 144 G HA2 0.051 nan 3.960 nan 0.000 0.283 144 G HA3 0.051 nan 3.960 nan 0.000 0.283 144 G C -0.344 174.584 174.900 0.047 0.000 1.309 144 G CA -1.529 43.593 45.100 0.037 0.000 1.022 144 G HN -0.660 7.607 8.290 0.035 0.044 0.501 145 S N -0.848 114.884 115.700 0.055 0.000 2.634 145 S HA 0.223 nan 4.470 nan 0.000 0.254 145 S C -0.339 174.319 174.600 0.096 0.000 1.299 145 S CA 1.986 60.233 58.200 0.079 0.000 0.974 145 S CB 0.688 63.938 63.200 0.083 0.000 1.001 145 S HN 0.162 8.499 8.310 0.046 0.000 0.584 146 G N -2.401 106.484 108.800 0.143 0.000 2.428 146 G HA2 0.146 nan 3.960 nan 0.000 0.304 146 G HA3 0.146 nan 3.960 nan 0.000 0.304 146 G C -3.009 172.065 174.900 0.290 0.000 1.303 146 G CA 0.556 45.755 45.100 0.165 0.000 0.825 146 G HN 0.038 8.473 8.290 0.170 -0.043 0.484 147 F N -2.282 117.668 119.950 0.000 0.000 3.016 147 F HA 0.450 nan 4.527 nan 0.000 0.324 147 F C -2.074 173.644 175.800 -0.137 0.000 1.196 147 F CA -2.373 55.588 58.000 -0.064 0.000 0.929 147 F CB 3.802 42.874 39.000 0.119 0.000 1.440 147 F HN -0.195 8.229 8.300 0.206 0.000 0.505 148 F N 0.664 120.416 119.950 -0.331 0.000 2.538 148 F HA -0.001 nan 4.527 nan 0.000 0.371 148 F C 1.388 177.187 175.800 -0.003 0.000 1.087 148 F CA 0.661 58.538 58.000 -0.204 0.000 1.250 148 F CB 0.014 38.798 39.000 -0.359 0.000 1.110 148 F HN 0.059 7.731 8.300 -1.048 0.000 0.570 149 S N 5.648 121.426 115.700 0.130 0.000 2.419 149 S HA -0.357 nan 4.470 nan 0.000 0.233 149 S C 1.339 175.952 174.600 0.022 0.000 1.016 149 S CA 2.824 61.071 58.200 0.078 0.000 0.974 149 S CB -0.031 63.181 63.200 0.020 0.000 0.786 149 S HN 0.717 8.970 8.310 0.106 0.121 0.492 150 R N -0.709 119.770 120.500 -0.035 0.000 2.359 150 R HA 0.195 nan 4.340 nan 0.000 0.231 150 R C -1.840 174.502 176.300 0.069 0.000 0.913 150 R CA -0.700 55.280 56.100 -0.200 0.000 1.075 150 R CB 0.243 30.292 30.300 -0.419 0.000 1.087 150 R HN -0.665 7.595 8.270 0.024 0.025 0.515 151 L N -2.808 118.536 121.223 0.202 0.000 2.333 151 L HA 0.468 nan 4.340 nan 0.000 0.263 151 L C -2.417 174.665 176.870 0.352 0.000 1.014 151 L CA -1.460 53.552 54.840 0.286 0.000 0.820 151 L CB 3.694 45.929 42.059 0.294 0.000 1.352 151 L HN -0.565 7.739 8.230 0.240 0.069 0.421 152 N N -0.243 118.603 118.700 0.243 0.000 2.540 152 N HA 0.260 nan 4.740 nan 0.000 0.275 152 N C -2.221 173.309 175.510 0.034 0.000 1.053 152 N CA -0.911 52.218 53.050 0.131 0.000 0.876 152 N CB 2.041 40.575 38.487 0.077 0.000 1.284 152 N HN 0.238 8.732 8.380 0.191 0.000 0.518 153 W N 7.122 128.238 121.300 -0.307 0.000 2.437 153 W HA 0.248 nan 4.660 nan 0.000 0.312 153 W C -1.961 174.389 176.519 -0.282 0.000 1.242 153 W CA -2.051 55.048 57.345 -0.409 0.000 1.340 153 W CB 0.013 28.947 29.460 -0.876 0.000 1.327 153 W HN 0.413 8.573 8.180 -0.033 0.000 0.476 154 L N 8.757 130.047 121.223 0.112 0.000 2.307 154 L HA 0.509 nan 4.340 nan 0.000 0.282 154 L C -1.034 175.928 176.870 0.153 0.000 1.051 154 L CA -0.511 54.307 54.840 -0.037 0.000 0.804 154 L CB 0.272 42.223 42.059 -0.179 0.000 1.197 154 L HN -0.429 7.932 8.230 0.218 0.000 0.431 155 T N -2.125 112.397 114.554 -0.054 0.000 2.831 155 T HA 0.656 nan 4.350 nan 0.000 0.287 155 T C -0.724 173.958 174.700 -0.029 0.000 1.070 155 T CA -2.165 59.932 62.100 -0.004 0.000 1.010 155 T CB 2.966 71.625 68.868 -0.348 0.000 1.264 155 T HN 0.341 8.481 8.240 -0.167 0.000 0.532 156 K N -0.953 119.474 120.400 0.045 0.000 2.276 156 K HA 0.187 nan 4.320 nan 0.000 0.259 156 K C -0.837 175.721 176.600 -0.070 0.000 1.001 156 K CA 0.075 56.372 56.287 0.017 0.000 0.927 156 K CB 0.535 33.089 32.500 0.090 0.000 0.969 156 K HN 0.145 8.412 8.250 0.027 0.000 0.490 157 S N 1.371 117.031 115.700 -0.067 0.000 2.456 157 S HA 0.170 nan 4.470 nan 0.000 0.316 157 S C 0.377 174.959 174.600 -0.030 0.000 1.089 157 S CA -1.319 56.847 58.200 -0.058 0.000 1.101 157 S CB 0.607 63.773 63.200 -0.057 0.000 0.995 157 S HN -0.231 8.041 8.310 -0.063 0.000 0.468 158 G N 7.386 116.167 108.800 -0.031 0.000 2.815 158 G HA2 -0.424 nan 3.960 nan 0.000 0.326 158 G HA3 -0.424 nan 3.960 nan 0.000 0.326 158 G C -0.020 174.876 174.900 -0.008 0.000 1.191 158 G CA 1.667 46.755 45.100 -0.019 0.000 0.965 158 G HN 0.403 8.667 8.290 -0.043 0.000 0.564 159 S N 4.391 120.094 115.700 0.005 0.000 2.846 159 S HA 0.222 nan 4.470 nan 0.000 0.249 159 S C -1.781 172.842 174.600 0.038 0.000 1.028 159 S CA -0.387 57.824 58.200 0.017 0.000 1.043 159 S CB 1.084 64.293 63.200 0.014 0.000 0.990 159 S HN 0.191 8.503 8.310 0.004 0.000 0.564 160 T N 1.461 116.043 114.554 0.046 0.000 2.923 160 T HA 0.344 nan 4.350 nan 0.000 0.311 160 T C -2.817 171.954 174.700 0.119 0.000 1.183 160 T CA -0.561 61.588 62.100 0.081 0.000 1.020 160 T CB 2.600 71.502 68.868 0.057 0.000 1.165 160 T HN -0.410 7.846 8.240 0.027 0.000 0.482 161 Y N 3.687 124.011 120.300 0.040 0.000 2.338 161 Y HA 0.403 nan 4.550 nan 0.000 0.328 161 Y C -2.511 173.420 175.900 0.052 0.000 0.965 161 Y CA -3.988 54.147 58.100 0.057 0.000 1.208 161 Y CB 1.716 40.232 38.460 0.093 0.000 1.132 161 Y HN 0.331 8.759 8.280 0.245 0.000 0.469 162 P HA 0.029 nan 4.420 nan 0.000 0.286 162 P C -1.635 175.795 177.300 0.216 0.000 1.293 162 P CA -0.850 62.335 63.100 0.143 0.000 0.770 162 P CB 0.919 32.654 31.700 0.058 0.000 1.206 163 V N -1.033 118.964 119.914 0.138 0.000 2.385 163 V HA 0.019 nan 4.120 nan 0.000 0.269 163 V C -0.080 176.088 176.094 0.123 0.000 1.043 163 V CA -0.345 62.034 62.300 0.132 0.000 0.906 163 V CB -0.230 31.639 31.823 0.076 0.000 0.995 163 V HN -0.051 8.198 8.190 0.099 0.000 0.467 164 L N 8.742 130.066 121.223 0.169 0.000 2.380 164 L HA 0.102 nan 4.340 nan 0.000 0.273 164 L C -0.789 176.155 176.870 0.123 0.000 1.138 164 L CA -0.013 54.935 54.840 0.179 0.000 0.832 164 L CB 0.877 43.113 42.059 0.295 0.000 1.124 164 L HN 0.778 9.139 8.230 0.219 0.000 0.454 165 N N 3.580 122.329 118.700 0.082 0.000 2.675 165 N HA 0.179 nan 4.740 nan 0.000 0.254 165 N C -1.253 174.255 175.510 -0.002 0.000 1.224 165 N CA -0.071 52.999 53.050 0.032 0.000 0.777 165 N CB 0.930 39.425 38.487 0.014 0.000 1.256 165 N HN -0.013 8.413 8.380 0.075 0.000 0.531 166 V N 0.004 119.912 119.914 -0.011 0.000 2.994 166 V HA 0.739 nan 4.120 nan 0.000 0.318 166 V C -2.391 173.681 176.094 -0.036 0.000 1.085 166 V CA -2.668 59.588 62.300 -0.074 0.000 0.998 166 V CB 3.898 35.590 31.823 -0.218 0.000 1.063 166 V HN 0.461 8.668 8.190 0.029 0.000 0.447 167 T N 2.091 116.618 114.554 -0.045 0.000 2.916 167 T HA 0.565 nan 4.350 nan 0.000 0.305 167 T C -1.844 172.820 174.700 -0.061 0.000 1.119 167 T CA 0.045 62.121 62.100 -0.039 0.000 1.008 167 T CB 1.409 70.245 68.868 -0.053 0.000 1.129 167 T HN -0.101 8.092 8.240 -0.078 0.000 0.480 168 M N 6.071 125.640 119.600 -0.052 0.000 2.122 168 M HA 0.607 nan 4.480 nan 0.000 0.269 168 M C -2.911 173.362 176.300 -0.046 0.000 0.954 168 M CA -2.803 52.439 55.300 -0.096 0.000 0.998 168 M CB 3.909 36.444 32.600 -0.108 0.000 1.755 168 M HN 0.588 8.856 8.290 -0.038 0.000 0.459 169 P HA 0.212 nan 4.420 nan 0.000 0.275 169 P C -2.191 175.071 177.300 -0.064 0.000 1.227 169 P CA -0.519 62.548 63.100 -0.055 0.000 0.781 169 P CB 0.635 32.296 31.700 -0.066 0.000 0.906 170 N N 1.409 120.065 118.700 -0.073 0.000 2.500 170 N HA 0.058 nan 4.740 nan 0.000 0.236 170 N C 0.011 175.419 175.510 -0.170 0.000 1.022 170 N CA -1.255 51.708 53.050 -0.144 0.000 0.935 170 N CB 0.725 39.129 38.487 -0.137 0.000 1.147 170 N HN 0.134 8.480 8.380 -0.057 0.000 0.512 171 N N 4.963 123.548 118.700 -0.192 0.000 2.236 171 N HA 0.029 nan 4.740 nan 0.000 0.196 171 N C -0.271 175.111 175.510 -0.215 0.000 1.114 171 N CA 0.365 53.317 53.050 -0.163 0.000 0.859 171 N CB 1.576 39.994 38.487 -0.115 0.000 0.982 171 N HN 0.293 8.546 8.380 -0.212 0.000 0.493 172 D N 0.435 120.611 120.400 -0.373 0.000 2.478 172 D HA 0.140 nan 4.640 nan 0.000 0.269 172 D C -1.109 174.910 176.300 -0.468 0.000 1.232 172 D CA -0.269 53.427 54.000 -0.508 0.000 1.059 172 D CB 0.790 40.930 40.800 -1.101 0.000 1.104 172 D HN -0.483 7.790 8.370 -0.440 -0.167 0.566 173 N N -1.607 116.854 118.700 -0.398 0.000 2.389 173 N HA 0.060 nan 4.740 nan 0.000 0.260 173 N C -1.596 173.884 175.510 -0.050 0.000 1.191 173 N CA -0.221 52.735 53.050 -0.157 0.000 0.885 173 N CB -0.316 38.159 38.487 -0.019 0.000 1.162 173 N HN 0.244 8.386 8.380 -0.397 0.000 0.512 174 F N -3.806 116.120 119.950 -0.041 0.000 2.643 174 F HA 0.212 nan 4.527 nan 0.000 0.314 174 F C -1.825 173.940 175.800 -0.057 0.000 1.096 174 F CA -2.107 55.871 58.000 -0.035 0.000 0.953 174 F CB 2.136 41.122 39.000 -0.023 0.000 1.345 174 F HN -0.854 6.860 8.300 -0.861 0.069 0.468 175 D N 0.392 120.934 120.400 0.237 0.000 2.341 175 D HA 0.106 nan 4.640 nan 0.000 0.245 175 D C -0.809 175.600 176.300 0.181 0.000 1.106 175 D CA 0.091 54.174 54.000 0.138 0.000 0.905 175 D CB 1.051 41.925 40.800 0.123 0.000 1.202 175 D HN 0.060 8.571 8.370 0.235 0.000 0.426 176 K N -0.090 120.336 120.400 0.043 0.000 2.244 176 K HA 0.696 nan 4.320 nan 0.000 0.260 176 K C -1.475 175.145 176.600 0.033 0.000 0.951 176 K CA -1.259 54.980 56.287 -0.079 0.000 0.826 176 K CB 2.880 35.111 32.500 -0.449 0.000 1.108 176 K HN 0.200 8.476 8.250 0.043 0.000 0.433 177 L N 4.883 126.175 121.223 0.114 0.000 2.272 177 L HA 0.533 nan 4.340 nan 0.000 0.289 177 L C -2.147 174.873 176.870 0.250 0.000 1.032 177 L CA -0.990 53.991 54.840 0.235 0.000 0.810 177 L CB 1.931 44.130 42.059 0.232 0.000 1.205 177 L HN 0.287 8.629 8.230 0.187 0.000 0.422 178 Y N 7.279 127.875 120.300 0.493 0.000 2.331 178 Y HA 0.286 nan 4.550 nan 0.000 0.338 178 Y C -1.164 175.070 175.900 0.556 0.000 0.976 178 Y CA -1.141 57.289 58.100 0.551 0.000 1.137 178 Y CB 1.999 40.767 38.460 0.512 0.000 1.172 178 Y HN 1.020 9.660 8.280 0.601 0.000 0.478 179 I N 5.185 126.144 120.570 0.649 0.000 2.315 179 I HA 0.351 nan 4.170 nan 0.000 0.291 179 I C -1.157 175.210 176.117 0.417 0.000 1.006 179 I CA -1.948 59.580 61.300 0.380 0.000 1.265 179 I CB -0.253 37.892 38.000 0.243 0.000 1.387 179 I HN 0.391 9.042 8.210 0.734 0.000 0.475 180 W N 2.183 123.614 121.300 0.219 0.000 3.165 180 W HA 0.766 nan 4.660 nan 0.000 0.351 180 W C -2.542 174.053 176.519 0.126 0.000 1.164 180 W CA -1.935 55.495 57.345 0.141 0.000 1.074 180 W CB 2.321 31.848 29.460 0.111 0.000 1.499 180 W HN 0.219 8.249 8.180 -0.249 0.000 0.600 181 G N -3.375 105.701 108.800 0.460 0.000 2.606 181 G HA2 0.710 nan 3.960 nan 0.000 0.300 181 G HA3 0.710 nan 3.960 nan 0.000 0.300 181 G C -3.369 171.719 174.900 0.313 0.000 1.360 181 G CA -0.182 45.079 45.100 0.268 0.000 0.783 181 G HN -0.005 8.628 8.290 0.570 0.000 0.484 182 I N -1.495 119.171 120.570 0.160 0.000 2.722 182 I HA 0.614 nan 4.170 nan 0.000 0.295 182 I C -2.623 173.396 176.117 -0.164 0.000 1.161 182 I CA -1.917 59.382 61.300 -0.003 0.000 1.032 182 I CB 3.949 41.950 38.000 0.002 0.000 1.244 182 I HN -0.052 8.244 8.210 0.142 0.000 0.421 183 H N 9.120 127.988 119.070 -0.336 0.000 2.517 183 H HA 0.340 nan 4.556 nan 0.000 0.317 183 H C -1.436 173.697 175.328 -0.325 0.000 1.080 183 H CA -1.517 54.355 56.048 -0.294 0.000 1.301 183 H CB 1.955 31.605 29.762 -0.187 0.000 1.425 183 H HN 0.235 8.415 8.280 -0.167 0.000 0.471 184 H N 7.761 126.668 119.070 -0.271 0.000 2.641 184 H HA 0.388 nan 4.556 nan 0.000 0.295 184 H C -2.126 172.979 175.328 -0.372 0.000 1.070 184 H CA -2.095 53.825 56.048 -0.213 0.000 1.257 184 H CB 0.664 30.380 29.762 -0.076 0.000 1.393 184 H HN 0.650 8.739 8.280 -0.319 0.000 0.464 185 P HA 0.119 nan 4.420 nan 0.000 0.274 185 P C -0.275 177.058 177.300 0.054 0.000 1.246 185 P CA -0.238 62.838 63.100 -0.040 0.000 0.795 185 P CB 1.047 32.841 31.700 0.157 0.000 1.006 186 S N -0.860 114.897 115.700 0.095 0.000 2.425 186 S HA -0.007 nan 4.470 nan 0.000 0.225 186 S C -0.582 174.070 174.600 0.087 0.000 1.024 186 S CA 2.624 60.879 58.200 0.090 0.000 0.951 186 S CB 0.967 64.230 63.200 0.104 0.000 0.796 186 S HN 0.380 9.116 8.310 0.130 -0.348 0.498 187 T N -4.919 109.693 114.554 0.097 0.000 2.906 187 T HA 0.310 nan 4.350 nan 0.000 0.295 187 T C 0.044 174.796 174.700 0.086 0.000 1.075 187 T CA -2.088 60.062 62.100 0.084 0.000 1.005 187 T CB 3.440 72.358 68.868 0.082 0.000 1.136 187 T HN -0.932 7.376 8.240 0.115 0.000 0.498 188 N N 1.938 120.681 118.700 0.071 0.000 2.223 188 N HA -0.392 nan 4.740 nan 0.000 0.185 188 N C 1.736 177.288 175.510 0.070 0.000 1.016 188 N CA 3.931 57.023 53.050 0.070 0.000 0.863 188 N CB -0.227 38.292 38.487 0.054 0.000 0.983 188 N HN 0.528 8.946 8.380 0.063 0.000 0.429 189 Q N 0.240 120.078 119.800 0.064 0.000 2.050 189 Q HA -0.270 nan 4.340 nan 0.000 0.202 189 Q C 1.614 177.653 176.000 0.065 0.000 0.980 189 Q CA 3.570 59.407 55.803 0.057 0.000 0.840 189 Q CB -0.412 28.357 28.738 0.052 0.000 0.898 189 Q HN 0.283 8.573 8.270 0.063 0.017 0.424 190 E N -0.312 119.941 120.200 0.088 0.000 2.085 190 E HA -0.472 nan 4.350 nan 0.000 0.194 190 E C 2.012 178.682 176.600 0.116 0.000 0.994 190 E CA 3.150 59.616 56.400 0.110 0.000 0.801 190 E CB -0.259 29.538 29.700 0.162 0.000 0.743 190 E HN -0.321 8.094 8.360 0.092 0.000 0.453 191 Q N -1.226 118.665 119.800 0.152 0.000 2.030 191 Q HA -0.328 nan 4.340 nan 0.000 0.204 191 Q C 2.344 178.425 176.000 0.135 0.000 0.986 191 Q CA 3.135 59.068 55.803 0.216 0.000 0.843 191 Q CB -0.275 28.569 28.738 0.176 0.000 0.904 191 Q HN -0.184 8.086 8.270 0.135 0.081 0.420 192 T N -3.020 111.581 114.554 0.078 0.000 2.942 192 T HA -0.114 nan 4.350 nan 0.000 0.265 192 T C 3.057 177.759 174.700 0.004 0.000 1.062 192 T CA 3.483 65.612 62.100 0.048 0.000 1.139 192 T CB -0.877 68.017 68.868 0.044 0.000 0.883 192 T HN -0.268 8.018 8.240 0.076 0.000 0.468 193 S N 4.039 119.731 115.700 -0.013 0.000 2.359 193 S HA -0.346 nan 4.470 nan 0.000 0.224 193 S C 1.975 176.499 174.600 -0.128 0.000 1.035 193 S CA 4.184 62.355 58.200 -0.048 0.000 1.018 193 S CB -0.335 62.845 63.200 -0.032 0.000 0.876 193 S HN 0.307 8.624 8.310 0.012 0.000 0.448 194 L N -0.106 120.964 121.223 -0.255 0.000 2.102 194 L HA -0.192 nan 4.340 nan 0.000 0.202 194 L C 1.564 178.113 176.870 -0.535 0.000 1.076 194 L CA 3.436 57.938 54.840 -0.562 0.000 0.761 194 L CB 0.628 42.067 42.059 -1.033 0.000 0.921 194 L HN -0.036 8.076 8.230 -0.197 0.000 0.444 195 Y N -6.601 113.738 120.300 0.064 0.000 2.481 195 Y HA 0.037 nan 4.550 nan 0.000 0.247 195 Y C 0.816 176.707 175.900 -0.014 0.000 1.151 195 Y CA 0.333 58.422 58.100 -0.020 0.000 1.238 195 Y CB -0.381 37.959 38.460 -0.200 0.000 1.179 195 Y HN 0.251 8.379 8.280 -0.253 0.000 0.524 196 V N -2.416 117.554 119.914 0.094 0.000 0.588 196 V HA -0.641 nan 4.120 nan 0.000 0.092 196 V C 0.509 176.644 176.094 0.068 0.000 1.830 196 V CA 2.981 65.329 62.300 0.079 0.000 3.401 196 V CB -1.121 30.766 31.823 0.107 0.000 0.689 196 V HN -0.405 7.719 8.190 0.040 0.090 0.712 197 Q N -0.253 119.581 119.800 0.057 0.000 2.310 197 Q HA -0.089 nan 4.340 nan 0.000 0.315 197 Q C -0.358 175.667 176.000 0.041 0.000 1.081 197 Q CA 0.384 56.206 55.803 0.032 0.000 0.981 197 Q CB 0.487 29.220 28.738 -0.008 0.000 1.184 197 Q HN -0.146 8.117 8.270 0.061 0.043 0.389 198 A N 3.187 126.029 122.820 0.035 0.000 2.235 198 A HA -0.043 nan 4.320 nan 0.000 0.208 198 A C -0.824 176.779 177.584 0.033 0.000 1.172 198 A CA 1.151 53.214 52.037 0.042 0.000 0.786 198 A CB 0.205 19.226 19.000 0.035 0.000 0.804 198 A HN 0.181 8.349 8.150 0.030 0.000 0.479 199 S N -3.018 112.689 115.700 0.012 0.000 2.750 199 S HA 0.112 nan 4.470 nan 0.000 0.276 199 S C -0.684 173.891 174.600 -0.043 0.000 1.165 199 S CA -0.358 57.839 58.200 -0.004 0.000 1.047 199 S CB 1.099 64.299 63.200 -0.001 0.000 1.056 199 S HN -0.745 7.510 8.310 0.005 0.058 0.481 200 G N 2.671 111.424 108.800 -0.078 0.000 2.588 200 G HA2 0.275 nan 3.960 nan 0.000 0.281 200 G HA3 0.275 nan 3.960 nan 0.000 0.281 200 G C -2.008 172.819 174.900 -0.121 0.000 1.236 200 G CA -0.458 44.547 45.100 -0.159 0.000 0.969 200 G HN 0.146 8.402 8.290 -0.057 0.000 0.504 201 R N -1.788 118.627 120.500 -0.142 0.000 2.633 201 R HA 0.248 nan 4.340 nan 0.000 0.256 201 R C -2.169 174.058 176.300 -0.122 0.000 1.131 201 R CA 0.328 56.365 56.100 -0.105 0.000 0.994 201 R CB 3.221 33.475 30.300 -0.076 0.000 1.261 201 R HN -0.356 7.798 8.270 -0.194 0.000 0.446 202 V N 6.593 126.434 119.914 -0.123 0.000 2.531 202 V HA 0.657 nan 4.120 nan 0.000 0.301 202 V C -1.991 173.983 176.094 -0.200 0.000 1.034 202 V CA -1.004 61.195 62.300 -0.169 0.000 0.865 202 V CB 3.123 34.853 31.823 -0.156 0.000 0.995 202 V HN 0.679 8.806 8.190 -0.105 0.000 0.424 203 T N 9.468 123.886 114.554 -0.226 0.000 2.815 203 T HA 0.624 nan 4.350 nan 0.000 0.289 203 T C -1.941 172.567 174.700 -0.320 0.000 1.000 203 T CA -0.661 61.308 62.100 -0.218 0.000 0.958 203 T CB 1.126 69.915 68.868 -0.132 0.000 0.944 203 T HN 0.667 8.785 8.240 -0.203 0.000 0.442 204 V N 7.514 127.186 119.914 -0.403 0.000 2.495 204 V HA 0.836 nan 4.120 nan 0.000 0.298 204 V C -1.939 174.033 176.094 -0.204 0.000 1.031 204 V CA -1.679 60.353 62.300 -0.447 0.000 0.871 204 V CB 1.975 33.255 31.823 -0.905 0.000 0.988 204 V HN 0.817 8.811 8.190 -0.326 0.000 0.432 205 S N 5.625 121.239 115.700 -0.145 0.000 2.607 205 S HA 0.873 nan 4.470 nan 0.000 0.273 205 S C -1.431 173.141 174.600 -0.046 0.000 1.148 205 S CA -1.207 56.950 58.200 -0.072 0.000 0.833 205 S CB 3.333 66.493 63.200 -0.067 0.000 1.130 205 S HN 0.557 8.767 8.310 -0.166 0.000 0.470 206 T N -4.169 110.375 114.554 -0.017 0.000 2.716 206 T HA 0.612 nan 4.350 nan 0.000 0.286 206 T C 1.125 175.821 174.700 -0.006 0.000 1.052 206 T CA -1.591 60.508 62.100 -0.003 0.000 1.024 206 T CB 2.883 71.767 68.868 0.027 0.000 1.349 206 T HN 0.433 8.664 8.240 -0.015 0.000 0.525 207 R N -0.439 120.060 120.500 -0.003 0.000 2.148 207 R HA -0.196 nan 4.340 nan 0.000 0.227 207 R C 1.584 177.884 176.300 -0.000 0.000 1.103 207 R CA 2.795 58.892 56.100 -0.005 0.000 0.983 207 R CB 0.189 30.487 30.300 -0.004 0.000 0.874 207 R HN 0.391 9.139 8.270 0.001 -0.477 0.451 208 R N -3.286 117.219 120.500 0.008 0.000 2.189 208 R HA -0.024 nan 4.340 nan 0.000 0.203 208 R C 0.056 176.361 176.300 0.008 0.000 1.012 208 R CA 1.066 57.172 56.100 0.011 0.000 1.015 208 R CB 0.720 31.033 30.300 0.022 0.000 0.938 208 R HN 0.107 8.351 8.270 0.012 0.034 0.472 209 S N -2.955 112.748 115.700 0.005 0.000 2.671 209 S HA 0.298 nan 4.470 nan 0.000 0.277 209 S C -2.260 172.333 174.600 -0.011 0.000 1.165 209 S CA -1.104 57.095 58.200 -0.001 0.000 0.822 209 S CB 2.575 65.777 63.200 0.003 0.000 1.150 209 S HN -0.630 7.682 8.310 0.004 0.000 0.479 210 Q N -3.613 116.177 119.800 -0.017 0.000 2.386 210 Q HA 0.559 nan 4.340 nan 0.000 0.274 210 Q C -1.740 174.245 176.000 -0.025 0.000 1.011 210 Q CA -0.484 55.300 55.803 -0.030 0.000 0.867 210 Q CB 3.333 32.050 28.738 -0.036 0.000 1.409 210 Q HN 0.042 8.302 8.270 -0.016 0.000 0.395 211 Q N 1.118 120.901 119.800 -0.027 0.000 2.321 211 Q HA 0.400 nan 4.340 nan 0.000 0.270 211 Q C -1.847 174.119 176.000 -0.057 0.000 1.032 211 Q CA -0.491 55.305 55.803 -0.012 0.000 0.784 211 Q CB 4.291 33.083 28.738 0.091 0.000 1.264 211 Q HN 0.611 8.849 8.270 -0.053 0.000 0.448 212 T N 6.173 120.690 114.554 -0.061 0.000 2.792 212 T HA 0.718 nan 4.350 nan 0.000 0.280 212 T C -0.973 173.682 174.700 -0.075 0.000 0.990 212 T CA -0.697 61.356 62.100 -0.078 0.000 0.960 212 T CB 0.696 69.526 68.868 -0.062 0.000 0.939 212 T HN 0.072 8.283 8.240 -0.048 0.000 0.439 213 I N 6.353 126.869 120.570 -0.090 0.000 2.530 213 I HA 0.363 nan 4.170 nan 0.000 0.297 213 I C -1.980 174.113 176.117 -0.040 0.000 1.011 213 I CA -1.717 59.536 61.300 -0.079 0.000 1.107 213 I CB 3.768 41.660 38.000 -0.181 0.000 1.285 213 I HN 0.880 9.032 8.210 -0.098 0.000 0.436 214 I N -0.294 120.277 120.570 0.001 0.000 2.530 214 I HA 0.674 nan 4.170 nan 0.000 0.297 214 I C -2.145 174.007 176.117 0.059 0.000 1.011 214 I CA -3.862 57.438 61.300 0.001 0.000 1.107 214 I CB 2.037 40.037 38.000 0.000 0.000 1.285 214 I HN -0.112 8.113 8.210 0.025 0.000 0.436 215 P HA 0.094 nan 4.420 nan 0.000 0.274 215 P C -2.209 175.238 177.300 0.244 0.000 1.260 215 P CA -0.458 62.714 63.100 0.121 0.000 0.793 215 P CB 0.820 32.488 31.700 -0.054 0.000 1.048 216 N N -1.504 117.458 118.700 0.437 0.000 2.519 216 N HA 0.265 nan 4.740 nan 0.000 0.286 216 N C -0.939 174.639 175.510 0.114 0.000 1.079 216 N CA -0.436 52.701 53.050 0.145 0.000 0.878 216 N CB 3.116 41.585 38.487 -0.030 0.000 1.375 216 N HN 0.180 9.174 8.380 1.022 0.000 0.514 217 I N 2.717 123.334 120.570 0.078 0.000 2.428 217 I HA 0.261 nan 4.170 nan 0.000 0.289 217 I C 0.138 176.282 176.117 0.046 0.000 1.019 217 I CA 0.544 61.885 61.300 0.068 0.000 1.351 217 I CB 0.565 38.605 38.000 0.068 0.000 1.412 217 I HN 0.396 8.645 8.210 0.065 0.000 0.513 218 G N 5.482 114.310 108.800 0.046 0.000 2.340 218 G HA2 -0.105 nan 3.960 nan 0.000 0.300 218 G HA3 -0.105 nan 3.960 nan 0.000 0.300 218 G C -2.692 172.234 174.900 0.044 0.000 1.488 218 G CA -0.249 44.873 45.100 0.037 0.000 0.878 218 G HN -0.079 8.245 8.290 0.056 0.000 0.618 219 S N 0.485 116.213 115.700 0.047 0.000 2.513 219 S HA 0.524 nan 4.470 nan 0.000 0.276 219 S C -0.539 174.091 174.600 0.049 0.000 1.254 219 S CA -0.389 57.848 58.200 0.062 0.000 1.053 219 S CB 0.859 64.103 63.200 0.073 0.000 0.958 219 S HN 0.014 8.349 8.310 0.042 0.000 0.491 220 R N 4.306 124.840 120.500 0.055 0.000 2.705 220 R HA 0.576 nan 4.340 nan 0.000 0.246 220 R C -2.189 174.155 176.300 0.075 0.000 1.142 220 R CA -2.842 53.283 56.100 0.043 0.000 1.114 220 R CB -0.189 30.126 30.300 0.025 0.000 1.256 220 R HN -0.298 8.010 8.270 0.064 0.000 0.536 221 P HA -0.036 nan 4.420 nan 0.000 0.271 221 P C -0.818 176.582 177.300 0.166 0.000 1.216 221 P CA -0.467 62.699 63.100 0.110 0.000 0.776 221 P CB 0.454 32.195 31.700 0.069 0.000 0.881 222 W N 2.568 123.862 121.300 -0.011 0.000 2.505 222 W HA -0.087 nan 4.660 nan 0.000 0.332 222 W C -1.451 175.056 176.519 -0.022 0.000 1.434 222 W CA 1.379 58.716 57.345 -0.013 0.000 1.320 222 W CB 0.406 29.860 29.460 -0.009 0.000 1.363 222 W HN 0.085 8.484 8.180 0.364 0.000 0.565 223 V N 9.599 129.450 119.914 -0.107 0.000 2.525 223 V HA 0.179 nan 4.120 nan 0.000 0.299 223 V C -0.717 175.208 176.094 -0.281 0.000 1.034 223 V CA -0.918 61.317 62.300 -0.108 0.000 0.863 223 V CB 2.344 34.123 31.823 -0.074 0.000 0.999 223 V HN 0.642 8.687 8.190 -0.242 0.000 0.423 224 R N 7.220 127.597 120.500 -0.206 0.000 3.322 224 R HA -0.385 nan 4.340 nan 0.000 0.253 224 R C -0.452 175.593 176.300 -0.424 0.000 0.987 224 R CA 0.593 56.561 56.100 -0.220 0.000 0.666 224 R CB -1.454 28.754 30.300 -0.153 0.000 1.072 224 R HN 0.802 9.026 8.270 -0.075 0.000 0.447 225 G N -6.468 101.826 108.800 -0.844 0.000 2.225 225 G HA2 -0.396 nan 3.960 nan 0.000 0.254 225 G HA3 -0.396 nan 3.960 nan 0.000 0.254 225 G C -1.133 172.832 174.900 -1.559 0.000 0.988 225 G CA 0.043 44.379 45.100 -1.273 0.000 0.625 225 G HN -0.145 7.544 8.290 -0.971 0.018 0.527 226 L N -0.788 119.825 121.223 -1.018 0.000 2.334 226 L HA 0.332 nan 4.340 nan 0.000 0.273 226 L C -0.001 176.659 176.870 -0.349 0.000 1.013 226 L CA -1.186 53.297 54.840 -0.593 0.000 0.816 226 L CB 1.954 43.727 42.059 -0.476 0.000 1.278 226 L HN -0.346 7.181 8.230 -0.856 0.189 0.431 227 S N 1.012 116.639 115.700 -0.122 0.000 2.523 227 S HA 0.018 nan 4.470 nan 0.000 0.217 227 S C -0.357 174.268 174.600 0.041 0.000 0.996 227 S CA 0.831 59.045 58.200 0.023 0.000 0.921 227 S CB 0.777 64.045 63.200 0.114 0.000 0.829 227 S HN 0.619 8.868 8.310 -0.102 0.000 0.495 228 S N 2.947 118.681 115.700 0.058 0.000 2.655 228 S HA 0.396 nan 4.470 nan 0.000 0.265 228 S C -0.599 174.106 174.600 0.175 0.000 1.240 228 S CA 0.396 58.672 58.200 0.126 0.000 0.986 228 S CB 0.988 64.341 63.200 0.255 0.000 0.985 228 S HN -0.246 8.083 8.310 0.032 0.000 0.562 229 R N -2.367 118.273 120.500 0.232 0.000 2.707 229 R HA 0.661 nan 4.340 nan 0.000 0.272 229 R C -2.039 174.466 176.300 0.343 0.000 1.011 229 R CA -2.164 54.118 56.100 0.302 0.000 0.893 229 R CB 4.309 34.735 30.300 0.209 0.000 1.233 229 R HN -0.074 8.278 8.270 0.138 0.000 0.464 230 I N -2.782 117.995 120.570 0.345 0.000 2.530 230 I HA 0.819 nan 4.170 nan 0.000 0.297 230 I C -1.445 174.794 176.117 0.204 0.000 1.011 230 I CA -2.314 59.101 61.300 0.192 0.000 1.107 230 I CB 2.600 40.643 38.000 0.073 0.000 1.285 230 I HN 0.267 8.719 8.210 0.403 0.000 0.436 231 S N 3.936 119.738 115.700 0.169 0.000 2.489 231 S HA 0.649 nan 4.470 nan 0.000 0.291 231 S C -0.974 173.573 174.600 -0.087 0.000 1.151 231 S CA -0.876 57.380 58.200 0.094 0.000 1.082 231 S CB 1.401 64.721 63.200 0.200 0.000 1.019 231 S HN 0.089 8.471 8.310 0.120 0.000 0.492 232 I N 3.736 124.152 120.570 -0.257 0.000 2.440 232 I HA 0.385 nan 4.170 nan 0.000 0.294 232 I C -1.469 174.212 176.117 -0.725 0.000 0.995 232 I CA -1.425 59.661 61.300 -0.356 0.000 1.306 232 I CB -0.178 37.663 38.000 -0.265 0.000 1.407 232 I HN 0.321 8.421 8.210 -0.182 0.000 0.501 233 Y N 3.922 123.873 120.300 -0.582 0.000 2.665 233 Y HA 0.302 nan 4.550 nan 0.000 0.336 233 Y C -1.847 173.672 175.900 -0.635 0.000 1.085 233 Y CA -1.661 55.959 58.100 -0.801 0.000 1.096 233 Y CB 4.584 42.058 38.460 -1.643 0.000 1.301 233 Y HN 0.452 8.416 8.280 -0.525 0.000 0.493 234 W N -3.795 117.316 121.300 -0.315 0.000 3.167 234 W HA 0.630 nan 4.660 nan 0.000 0.324 234 W C -2.132 174.522 176.519 0.226 0.000 1.230 234 W CA -1.908 55.408 57.345 -0.048 0.000 1.184 234 W CB 2.998 32.433 29.460 -0.040 0.000 1.414 234 W HN -0.021 7.844 8.180 -0.525 0.000 0.551 235 T N 2.568 117.473 114.554 0.586 0.000 2.928 235 T HA 0.319 nan 4.350 nan 0.000 0.296 235 T C -1.858 173.161 174.700 0.532 0.000 1.000 235 T CA -0.396 61.978 62.100 0.456 0.000 0.989 235 T CB 2.695 71.860 68.868 0.494 0.000 1.005 235 T HN 0.605 9.265 8.240 0.699 0.000 0.442 236 I N 4.987 125.819 120.570 0.435 0.000 2.385 236 I HA 0.672 nan 4.170 nan 0.000 0.294 236 I C -0.733 175.553 176.117 0.281 0.000 0.988 236 I CA -0.453 61.071 61.300 0.373 0.000 1.265 236 I CB 1.827 40.038 38.000 0.352 0.000 1.388 236 I HN 0.186 8.595 8.210 0.332 0.000 0.480 237 V N 8.330 128.395 119.914 0.252 0.000 2.378 237 V HA 0.274 nan 4.120 nan 0.000 0.288 237 V C -1.132 175.016 176.094 0.090 0.000 1.016 237 V CA -1.566 60.846 62.300 0.186 0.000 0.840 237 V CB 1.412 33.398 31.823 0.271 0.000 0.994 237 V HN 0.950 9.171 8.190 0.230 0.107 0.431 238 K N 7.072 127.510 120.400 0.062 0.000 2.168 238 K HA 0.326 nan 4.320 nan 0.000 0.258 238 K C -2.347 174.236 176.600 -0.027 0.000 1.010 238 K CA -2.071 54.231 56.287 0.026 0.000 0.929 238 K CB -0.032 32.489 32.500 0.034 0.000 0.998 238 K HN 0.344 8.636 8.250 0.070 0.000 0.479 239 P HA -0.249 nan 4.420 nan 0.000 0.264 239 P C -0.575 176.682 177.300 -0.071 0.000 1.193 239 P CA 1.113 64.148 63.100 -0.108 0.000 0.763 239 P CB -0.285 31.352 31.700 -0.105 0.000 0.810 240 G N 4.197 112.947 108.800 -0.084 0.000 2.225 240 G HA2 -0.515 nan 3.960 nan 0.000 0.254 240 G HA3 -0.515 nan 3.960 nan 0.000 0.254 240 G C -1.050 173.825 174.900 -0.041 0.000 0.988 240 G CA 0.138 45.203 45.100 -0.058 0.000 0.625 240 G HN 0.419 8.640 8.290 -0.116 0.000 0.527 241 D N -0.460 119.921 120.400 -0.032 0.000 2.478 241 D HA 0.268 nan 4.640 nan 0.000 0.274 241 D C -1.707 174.583 176.300 -0.016 0.000 1.234 241 D CA -0.467 53.524 54.000 -0.014 0.000 1.069 241 D CB 2.986 43.791 40.800 0.008 0.000 1.113 241 D HN -0.480 7.795 8.370 -0.038 0.072 0.571 242 V N -1.636 118.274 119.914 -0.007 0.000 2.851 242 V HA 0.457 nan 4.120 nan 0.000 0.307 242 V C -1.880 174.206 176.094 -0.014 0.000 1.129 242 V CA -1.911 60.380 62.300 -0.015 0.000 0.932 242 V CB 3.322 35.128 31.823 -0.028 0.000 1.024 242 V HN -0.162 8.028 8.190 -0.000 0.000 0.426 243 L N 9.016 130.222 121.223 -0.027 0.000 2.292 243 L HA 0.522 nan 4.340 nan 0.000 0.284 243 L C -1.772 175.053 176.870 -0.074 0.000 1.065 243 L CA -0.612 54.184 54.840 -0.074 0.000 0.806 243 L CB 2.395 44.334 42.059 -0.201 0.000 1.175 243 L HN 0.447 8.557 8.230 -0.022 0.107 0.431 244 V N 7.872 127.735 119.914 -0.086 0.000 2.483 244 V HA 0.531 nan 4.120 nan 0.000 0.297 244 V C -1.475 174.548 176.094 -0.117 0.000 1.027 244 V CA -1.120 61.134 62.300 -0.077 0.000 0.855 244 V CB 2.054 33.840 31.823 -0.062 0.000 0.995 244 V HN 0.559 8.692 8.190 -0.094 0.000 0.424 245 I N 7.967 128.480 120.570 -0.095 0.000 2.362 245 I HA 0.516 nan 4.170 nan 0.000 0.289 245 I C -2.243 173.844 176.117 -0.051 0.000 0.994 245 I CA -0.906 60.314 61.300 -0.135 0.000 1.158 245 I CB 1.581 39.534 38.000 -0.079 0.000 1.315 245 I HN 0.632 8.815 8.210 -0.045 0.000 0.451 246 N N 8.456 127.101 118.700 -0.092 0.000 2.410 246 N HA 0.561 nan 4.740 nan 0.000 0.287 246 N C -2.519 172.963 175.510 -0.047 0.000 1.044 246 N CA -0.707 52.322 53.050 -0.035 0.000 0.881 246 N CB 3.488 41.948 38.487 -0.045 0.000 1.405 246 N HN 0.538 8.818 8.380 -0.167 0.000 0.490 247 S N 3.383 119.093 115.700 0.017 0.000 2.607 247 S HA 0.592 nan 4.470 nan 0.000 0.273 247 S C -2.599 172.045 174.600 0.075 0.000 1.148 247 S CA -1.148 57.053 58.200 0.002 0.000 0.833 247 S CB 2.911 66.101 63.200 -0.016 0.000 1.130 247 S HN 0.521 8.770 8.310 0.069 0.103 0.470 248 N N 1.722 120.416 118.700 -0.009 0.000 2.116 248 N HA 0.287 nan 4.740 nan 0.000 0.230 248 N C -1.317 174.005 175.510 -0.313 0.000 1.326 248 N CA -1.236 51.801 53.050 -0.023 0.000 0.867 248 N CB 2.908 41.379 38.487 -0.026 0.000 1.174 248 N HN -0.115 8.214 8.380 -0.085 0.000 0.506 249 G N -1.436 107.038 108.800 -0.543 0.000 2.352 249 G HA2 -0.067 nan 3.960 nan 0.000 0.303 249 G HA3 -0.067 nan 3.960 nan 0.000 0.303 249 G C -1.827 172.652 174.900 -0.703 0.000 1.593 249 G CA 0.167 44.700 45.100 -0.944 0.000 0.963 249 G HN -0.564 7.549 8.290 -0.295 0.000 0.685 250 N N -4.137 113.879 118.700 -1.139 0.000 2.909 250 N HA -0.469 nan 4.740 nan 0.000 0.242 250 N C -0.865 174.410 175.510 -0.391 0.000 0.975 250 N CA 1.776 54.230 53.050 -0.993 0.000 0.921 250 N CB -0.659 37.461 38.487 -0.612 0.000 1.112 250 N HN 0.481 7.919 8.380 -1.571 0.000 0.581 251 L N -0.426 120.670 121.223 -0.210 0.000 2.410 251 L HA 0.163 nan 4.340 nan 0.000 0.273 251 L C -1.758 175.083 176.870 -0.048 0.000 1.152 251 L CA 0.895 55.678 54.840 -0.096 0.000 0.855 251 L CB 0.760 42.752 42.059 -0.112 0.000 1.129 251 L HN -0.856 7.205 8.230 -0.194 0.052 0.463 252 I N 7.217 127.785 120.570 -0.004 0.000 2.337 252 I HA 0.273 nan 4.170 nan 0.000 0.285 252 I C -1.354 174.787 176.117 0.039 0.000 1.041 252 I CA -2.538 58.776 61.300 0.024 0.000 1.199 252 I CB -1.460 36.573 38.000 0.056 0.000 1.370 252 I HN -0.000 8.246 8.210 0.060 0.000 0.470 253 A N 8.785 131.539 122.820 -0.110 0.000 2.322 253 A HA 0.463 nan 4.320 nan 0.000 0.269 253 A C -2.597 175.011 177.584 0.040 0.000 1.094 253 A CA -2.505 49.418 52.037 -0.189 0.000 0.807 253 A CB -0.084 18.496 19.000 -0.699 0.000 1.047 253 A HN 0.720 8.771 8.150 -0.165 0.000 0.487 254 P HA 0.218 nan 4.420 nan 0.000 0.274 254 P C -0.712 176.797 177.300 0.348 0.000 1.237 254 P CA -0.295 62.988 63.100 0.304 0.000 0.793 254 P CB 0.798 32.758 31.700 0.433 0.000 0.977 255 R N -1.730 119.106 120.500 0.559 0.000 2.362 255 R HA 0.169 nan 4.340 nan 0.000 0.227 255 R C -0.468 176.228 176.300 0.661 0.000 0.905 255 R CA 0.356 56.832 56.100 0.626 0.000 1.067 255 R CB 1.293 31.921 30.300 0.548 0.000 1.078 255 R HN -0.206 8.426 8.270 0.603 0.000 0.516 256 G N -3.223 105.955 108.800 0.629 0.000 2.398 256 G HA2 0.122 nan 3.960 nan 0.000 0.251 256 G HA3 0.122 nan 3.960 nan 0.000 0.251 256 G C -3.086 171.792 174.900 -0.038 0.000 1.277 256 G CA 0.207 45.405 45.100 0.163 0.000 0.927 256 G HN -0.512 8.184 8.290 0.763 0.052 0.477 257 Y N -4.526 115.368 120.300 -0.676 0.000 2.536 257 Y HA 0.943 nan 4.550 nan 0.000 0.347 257 Y C -1.824 173.753 175.900 -0.539 0.000 1.000 257 Y CA -3.430 54.336 58.100 -0.557 0.000 1.051 257 Y CB 2.493 40.574 38.460 -0.632 0.000 1.259 257 Y HN -0.150 7.444 8.280 -1.145 0.000 0.468 258 F N 0.845 120.873 119.950 0.130 0.000 2.375 258 F HA 0.465 nan 4.527 nan 0.000 0.333 258 F C -0.557 175.365 175.800 0.204 0.000 1.104 258 F CA -0.448 57.651 58.000 0.165 0.000 1.149 258 F CB 1.928 41.038 39.000 0.184 0.000 1.190 258 F HN 0.559 9.155 8.300 0.493 0.000 0.533 259 K N 0.157 120.720 120.400 0.272 0.000 2.110 259 K HA 0.632 nan 4.320 nan 0.000 0.263 259 K C -0.915 175.739 176.600 0.090 0.000 0.975 259 K CA -1.329 55.070 56.287 0.187 0.000 0.895 259 K CB 1.415 33.884 32.500 -0.051 0.000 1.060 259 K HN 0.173 8.536 8.250 0.188 0.000 0.448 260 M N 2.797 122.437 119.600 0.066 0.000 2.363 260 M HA 0.252 nan 4.480 nan 0.000 0.343 260 M C -0.617 175.668 176.300 -0.026 0.000 1.165 260 M CA -0.143 55.170 55.300 0.023 0.000 1.046 260 M CB 1.960 34.590 32.600 0.051 0.000 1.648 260 M HN -0.359 7.995 8.290 0.106 0.000 0.452 261 R N -0.534 119.932 120.500 -0.057 0.000 2.922 261 R HA 0.400 nan 4.340 nan 0.000 0.256 261 R C -0.985 175.284 176.300 -0.052 0.000 1.138 261 R CA -1.616 54.448 56.100 -0.061 0.000 0.995 261 R CB 2.031 32.274 30.300 -0.095 0.000 1.226 261 R HN 0.082 8.311 8.270 -0.069 0.000 0.481 262 T N 1.901 116.431 114.554 -0.041 0.000 2.809 262 T HA 0.344 nan 4.350 nan 0.000 0.284 262 T C -1.051 173.629 174.700 -0.033 0.000 0.992 262 T CA -0.290 61.793 62.100 -0.028 0.000 0.957 262 T CB 0.421 69.283 68.868 -0.010 0.000 0.942 262 T HN 0.149 8.365 8.240 -0.041 0.000 0.439 263 G N 4.130 112.912 108.800 -0.030 0.000 2.650 263 G HA2 0.284 nan 3.960 nan 0.000 0.310 263 G HA3 0.284 nan 3.960 nan 0.000 0.310 263 G C -1.784 173.119 174.900 0.005 0.000 1.270 263 G CA 0.408 45.495 45.100 -0.021 0.000 0.810 263 G HN 0.089 8.363 8.290 -0.027 0.000 0.493 264 K N -0.676 119.743 120.400 0.032 0.000 2.493 264 K HA 0.174 nan 4.320 nan 0.000 0.207 264 K C -0.074 176.635 176.600 0.181 0.000 1.033 264 K CA -0.130 56.203 56.287 0.077 0.000 1.161 264 K CB -0.594 31.946 32.500 0.067 0.000 0.873 264 K HN 0.332 8.597 8.250 0.025 0.000 0.491 265 S N 1.132 116.897 115.700 0.109 0.000 2.601 265 S HA 0.224 nan 4.470 nan 0.000 0.271 265 S C -0.486 174.237 174.600 0.204 0.000 1.305 265 S CA 0.332 58.615 58.200 0.138 0.000 1.022 265 S CB 0.766 63.929 63.200 -0.062 0.000 0.940 265 S HN -0.377 7.879 8.310 0.035 0.074 0.525 266 S N 0.633 116.467 115.700 0.224 0.000 2.757 266 S HA 0.334 nan 4.470 nan 0.000 0.285 266 S C -2.389 172.271 174.600 0.100 0.000 1.196 266 S CA -1.230 57.067 58.200 0.162 0.000 0.856 266 S CB 1.984 65.306 63.200 0.203 0.000 1.212 266 S HN 0.320 8.757 8.310 0.211 0.000 0.516 267 I N -0.341 120.238 120.570 0.014 0.000 2.828 267 I HA 0.721 nan 4.170 nan 0.000 0.302 267 I C -2.347 173.747 176.117 -0.038 0.000 1.101 267 I CA -2.103 59.171 61.300 -0.043 0.000 1.031 267 I CB 3.938 41.865 38.000 -0.121 0.000 1.231 267 I HN -0.070 8.154 8.210 0.024 0.000 0.427 268 M N 6.631 126.210 119.600 -0.035 0.000 2.421 268 M HA 0.395 nan 4.480 nan 0.000 0.287 268 M C -2.420 173.869 176.300 -0.020 0.000 1.183 268 M CA -0.682 54.601 55.300 -0.028 0.000 0.916 268 M CB 4.417 36.993 32.600 -0.040 0.000 1.701 268 M HN 0.892 9.170 8.290 -0.020 0.000 0.470 269 R N 3.909 124.401 120.500 -0.014 0.000 2.255 269 R HA 0.687 nan 4.340 nan 0.000 0.326 269 R C -1.333 174.960 176.300 -0.012 0.000 0.986 269 R CA -0.455 55.638 56.100 -0.011 0.000 0.847 269 R CB 1.190 31.485 30.300 -0.009 0.000 1.111 269 R HN 0.356 8.618 8.270 -0.013 0.000 0.452 270 S N 3.292 118.984 115.700 -0.014 0.000 2.542 270 S HA 0.167 nan 4.470 nan 0.000 0.276 270 S C -1.489 173.104 174.600 -0.011 0.000 1.148 270 S CA -0.593 57.601 58.200 -0.011 0.000 0.886 270 S CB 1.998 65.190 63.200 -0.013 0.000 1.109 270 S HN 0.492 8.793 8.310 -0.016 0.000 0.458 271 D N 5.983 126.381 120.400 -0.004 0.000 2.368 271 D HA 0.140 nan 4.640 nan 0.000 0.218 271 D C -0.302 175.997 176.300 -0.000 0.000 1.112 271 D CA -0.033 53.966 54.000 -0.001 0.000 0.834 271 D CB 0.126 40.929 40.800 0.005 0.000 0.953 271 D HN 0.353 8.723 8.370 -0.001 0.000 0.505 272 A N 1.675 124.494 122.820 -0.001 0.000 2.462 272 A HA 0.166 nan 4.320 nan 0.000 0.243 272 A C -2.029 175.554 177.584 -0.001 0.000 1.076 272 A CA -1.176 50.863 52.037 0.003 0.000 0.773 272 A CB -0.328 18.676 19.000 0.007 0.000 1.010 272 A HN -0.424 7.654 8.150 -0.003 0.070 0.493 273 P HA 0.049 nan 4.420 nan 0.000 0.271 273 P C -1.402 175.899 177.300 0.001 0.000 1.216 273 P CA 0.172 63.273 63.100 0.001 0.000 0.776 273 P CB 0.568 32.270 31.700 0.004 0.000 0.881 274 I N 1.086 121.654 120.570 -0.004 0.000 2.440 274 I HA 0.370 nan 4.170 nan 0.000 0.294 274 I C -0.495 175.625 176.117 0.003 0.000 0.995 274 I CA 0.044 61.343 61.300 -0.001 0.000 1.306 274 I CB 1.691 39.684 38.000 -0.011 0.000 1.407 274 I HN 0.070 8.276 8.210 -0.007 0.000 0.501 275 D N 6.325 126.730 120.400 0.009 0.000 2.610 275 D HA 0.284 nan 4.640 nan 0.000 0.271 275 D C -2.008 174.298 176.300 0.010 0.000 1.174 275 D CA -1.901 52.104 54.000 0.009 0.000 0.949 275 D CB 4.368 45.174 40.800 0.011 0.000 1.430 275 D HN 0.323 8.701 8.370 0.012 0.000 0.467 276 T N 2.222 116.781 114.554 0.009 0.000 2.743 276 T HA 0.550 nan 4.350 nan 0.000 0.292 276 T C -0.570 174.135 174.700 0.009 0.000 0.972 276 T CA -0.818 61.287 62.100 0.008 0.000 0.967 276 T CB -0.497 68.374 68.868 0.005 0.000 0.926 276 T HN 0.103 8.347 8.240 0.008 0.000 0.459 277 c N 4.112 122.718 118.600 0.010 0.000 3.224 277 c HA 0.287 nan 4.570 nan 0.000 0.348 277 c C -2.276 171.820 174.090 0.009 0.000 1.242 277 c CA -1.976 54.359 56.329 0.010 0.000 1.180 277 c CB 2.085 44.604 42.510 0.014 0.000 1.458 277 c HN -0.007 8.396 8.230 0.011 -0.167 0.485 278 I N -1.399 119.173 120.570 0.004 0.000 2.392 278 I HA 0.536 nan 4.170 nan 0.000 0.295 278 I C -1.760 174.361 176.117 0.006 0.000 0.985 278 I CA -1.484 59.814 61.300 -0.003 0.000 1.221 278 I CB 1.883 39.874 38.000 -0.015 0.000 1.366 278 I HN -0.023 8.190 8.210 0.005 0.000 0.467 279 S N 6.295 122.003 115.700 0.013 0.000 2.592 279 S HA 0.195 nan 4.470 nan 0.000 0.275 279 S C -1.262 173.373 174.600 0.058 0.000 1.169 279 S CA -0.390 57.832 58.200 0.037 0.000 0.958 279 S CB 1.328 64.561 63.200 0.056 0.000 1.095 279 S HN 0.392 8.705 8.310 0.005 0.000 0.471 280 E N 6.265 126.503 120.200 0.063 0.000 2.158 280 E HA -0.007 nan 4.350 nan 0.000 0.191 280 E C -0.592 176.144 176.600 0.228 0.000 0.982 280 E CA 2.220 58.693 56.400 0.123 0.000 0.823 280 E CB 0.677 30.423 29.700 0.077 0.000 0.766 280 E HN 0.375 8.761 8.360 0.044 0.000 0.468 281 c N -0.722 117.965 118.600 0.144 0.000 2.307 281 c HA 0.568 nan 4.570 nan 0.000 0.340 281 c C -1.217 172.959 174.090 0.143 0.000 1.275 281 c CA -1.547 54.858 56.329 0.127 0.000 1.811 281 c CB -0.246 42.312 42.510 0.080 0.000 2.372 281 c HN -0.501 7.794 8.230 0.108 0.000 0.531 282 I N 9.462 130.130 120.570 0.164 0.000 2.474 282 I HA 0.346 nan 4.170 nan 0.000 0.294 282 I C -1.669 174.515 176.117 0.111 0.000 1.005 282 I CA -0.988 60.398 61.300 0.142 0.000 1.113 282 I CB 3.586 41.686 38.000 0.166 0.000 1.289 282 I HN 0.848 9.161 8.210 0.171 0.000 0.436 283 T N 6.958 121.560 114.554 0.080 0.000 2.907 283 T HA 0.514 nan 4.350 nan 0.000 0.292 283 T C -1.391 173.334 174.700 0.041 0.000 1.043 283 T CA -2.754 59.382 62.100 0.061 0.000 1.003 283 T CB 1.839 70.746 68.868 0.064 0.000 1.084 283 T HN -0.283 8.002 8.240 0.074 0.000 0.483 284 P HA -0.011 nan 4.420 nan 0.000 0.225 284 P C 0.102 177.411 177.300 0.016 0.000 1.148 284 P CA 1.733 64.841 63.100 0.013 0.000 0.779 284 P CB 0.164 31.866 31.700 0.003 0.000 0.780 285 N N -1.704 117.011 118.700 0.025 0.000 2.461 285 N HA -0.031 nan 4.740 nan 0.000 0.188 285 N C -0.170 175.358 175.510 0.030 0.000 1.134 285 N CA 0.312 53.379 53.050 0.027 0.000 0.878 285 N CB 0.249 38.757 38.487 0.035 0.000 0.972 285 N HN 0.171 8.550 8.380 0.029 0.019 0.456 286 G N -1.748 107.072 108.800 0.032 0.000 2.497 286 G HA2 -0.261 nan 3.960 nan 0.000 0.686 286 G HA3 -0.261 nan 3.960 nan 0.000 0.686 286 G C -1.330 173.599 174.900 0.047 0.000 1.288 286 G CA -0.778 44.343 45.100 0.035 0.000 0.899 286 G HN -0.224 7.904 8.290 0.033 0.181 0.608 287 S N 1.608 117.338 115.700 0.051 0.000 2.579 287 S HA 0.457 nan 4.470 nan 0.000 0.275 287 S C -0.396 174.237 174.600 0.055 0.000 1.345 287 S CA 1.904 60.142 58.200 0.062 0.000 1.031 287 S CB 0.722 63.960 63.200 0.064 0.000 0.892 287 S HN 0.205 8.433 8.310 0.046 0.110 0.529 288 I N -4.827 115.779 120.570 0.059 0.000 2.865 288 I HA 0.754 nan 4.170 nan 0.000 0.302 288 I C -2.703 173.441 176.117 0.046 0.000 1.140 288 I CA -4.068 57.263 61.300 0.051 0.000 1.021 288 I CB 2.727 40.762 38.000 0.059 0.000 1.233 288 I HN -0.393 7.858 8.210 0.068 0.000 0.427 289 P HA 0.145 nan 4.420 nan 0.000 0.286 289 P C -1.032 176.281 177.300 0.020 0.000 1.269 289 P CA -0.462 62.653 63.100 0.026 0.000 0.787 289 P CB 0.673 32.385 31.700 0.020 0.000 0.920 290 N N 2.909 121.618 118.700 0.015 0.000 2.466 290 N HA -0.073 nan 4.740 nan 0.000 0.251 290 N C -0.654 174.846 175.510 -0.017 0.000 1.164 290 N CA -0.530 52.521 53.050 0.001 0.000 0.888 290 N CB -1.430 37.060 38.487 0.004 0.000 1.177 290 N HN 0.327 8.717 8.380 0.017 0.000 0.498 291 D N -2.416 117.976 120.400 -0.013 0.000 2.162 291 D HA -0.163 nan 4.640 nan 0.000 0.203 291 D C 0.282 176.558 176.300 -0.039 0.000 0.967 291 D CA 1.319 55.306 54.000 -0.022 0.000 0.840 291 D CB -0.006 40.788 40.800 -0.010 0.000 0.972 291 D HN -0.327 7.945 8.370 -0.004 0.096 0.482 292 K N -0.147 120.231 120.400 -0.037 0.000 2.107 292 K HA 0.200 nan 4.320 nan 0.000 0.251 292 K C -1.142 175.375 176.600 -0.139 0.000 1.012 292 K CA -1.688 54.564 56.287 -0.059 0.000 0.920 292 K CB 0.389 32.880 32.500 -0.015 0.000 1.033 292 K HN -0.442 7.796 8.250 -0.020 0.000 0.478 293 P HA 0.130 nan 4.420 nan 0.000 0.230 293 P C -1.279 175.578 177.300 -0.739 0.000 1.168 293 P CA 1.081 63.825 63.100 -0.593 0.000 0.793 293 P CB 0.911 32.092 31.700 -0.864 0.000 0.851 294 F N -2.543 117.401 119.950 -0.010 0.000 2.593 294 F HA 0.678 nan 4.527 nan 0.000 0.320 294 F C -2.100 173.686 175.800 -0.024 0.000 1.060 294 F CA -1.934 56.052 58.000 -0.024 0.000 0.940 294 F CB 3.503 42.475 39.000 -0.047 0.000 1.268 294 F HN -0.370 7.858 8.300 -0.120 0.000 0.475 295 Q N -0.669 119.224 119.800 0.157 0.000 2.456 295 Q HA 0.578 nan 4.340 nan 0.000 0.284 295 Q C -2.028 173.970 176.000 -0.004 0.000 1.061 295 Q CA -1.326 54.530 55.803 0.089 0.000 0.799 295 Q CB 3.227 32.035 28.738 0.116 0.000 1.445 295 Q HN 0.792 9.074 8.270 0.170 0.089 0.411 296 N N 0.767 119.472 118.700 0.008 0.000 2.305 296 N HA 0.167 nan 4.740 nan 0.000 0.248 296 N C -0.090 175.521 175.510 0.169 0.000 1.290 296 N CA -0.258 52.755 53.050 -0.062 0.000 0.873 296 N CB 1.445 39.874 38.487 -0.097 0.000 1.261 296 N HN 0.316 8.726 8.380 0.050 0.000 0.504 297 V N 0.411 120.449 119.914 0.206 0.000 2.273 297 V HA -0.020 nan 4.120 nan 0.000 0.242 297 V C -0.181 176.036 176.094 0.204 0.000 1.035 297 V CA 2.978 65.380 62.300 0.170 0.000 1.013 297 V CB 0.646 32.539 31.823 0.116 0.000 0.652 297 V HN 0.439 9.046 8.190 0.202 -0.296 0.452 298 N N -2.796 116.030 118.700 0.209 0.000 2.504 298 N HA 0.030 nan 4.740 nan 0.000 0.268 298 N C -1.688 173.704 175.510 -0.197 0.000 1.184 298 N CA -0.543 52.515 53.050 0.013 0.000 0.875 298 N CB 2.617 41.106 38.487 0.003 0.000 1.630 298 N HN -0.548 8.244 8.380 0.265 -0.253 0.486 299 K N 0.471 120.506 120.400 -0.608 0.000 2.486 299 K HA -0.077 nan 4.320 nan 0.000 0.194 299 K C -0.153 176.315 176.600 -0.220 0.000 1.033 299 K CA 1.153 57.052 56.287 -0.647 0.000 1.004 299 K CB 0.059 32.136 32.500 -0.705 0.000 0.798 299 K HN 0.311 8.243 8.250 -0.530 0.000 0.495 300 I N 2.799 123.289 120.570 -0.133 0.000 2.304 300 I HA -0.059 nan 4.170 nan 0.000 0.291 300 I C -1.275 174.844 176.117 0.005 0.000 1.018 300 I CA -0.017 61.255 61.300 -0.047 0.000 1.260 300 I CB 0.140 38.117 38.000 -0.038 0.000 1.390 300 I HN -0.467 7.899 8.210 -0.146 -0.244 0.475 301 T N 3.664 118.238 114.554 0.033 0.000 2.841 301 T HA 0.441 nan 4.350 nan 0.000 0.296 301 T C -2.496 172.268 174.700 0.106 0.000 1.166 301 T CA -2.131 60.010 62.100 0.067 0.000 1.007 301 T CB 2.973 71.876 68.868 0.057 0.000 1.253 301 T HN -0.095 8.161 8.240 0.025 0.000 0.511 302 Y N 1.051 121.338 120.300 -0.022 0.000 2.433 302 Y HA 0.299 nan 4.550 nan 0.000 0.337 302 Y C -1.639 174.210 175.900 -0.083 0.000 1.026 302 Y CA -0.100 57.961 58.100 -0.065 0.000 1.037 302 Y CB 2.753 41.157 38.460 -0.093 0.000 1.245 302 Y HN 0.405 8.774 8.280 0.148 0.000 0.443 303 G N 5.819 114.232 108.800 -0.645 0.000 2.466 303 G HA2 -0.275 nan 3.960 nan 0.000 0.316 303 G HA3 -0.275 nan 3.960 nan 0.000 0.316 303 G C -2.220 172.606 174.900 -0.124 0.000 1.270 303 G CA -0.567 44.323 45.100 -0.350 0.000 0.982 303 G HN 0.043 7.875 8.290 -0.762 0.000 0.506 304 A N 1.855 124.670 122.820 -0.007 0.000 2.671 304 A HA 0.213 nan 4.320 nan 0.000 0.306 304 A C -0.980 176.609 177.584 0.008 0.000 1.473 304 A CA 0.010 52.044 52.037 -0.005 0.000 1.155 304 A CB -0.782 18.225 19.000 0.012 0.000 1.123 304 A HN 0.115 8.307 8.150 0.070 0.000 0.545 305 c N 3.437 122.037 118.600 0.001 0.000 2.719 305 c HA 0.391 nan 4.570 nan 0.000 0.327 305 c C -2.533 171.567 174.090 0.016 0.000 1.238 305 c CA -2.887 53.455 56.329 0.021 0.000 1.727 305 c CB 0.881 43.415 42.510 0.040 0.000 2.256 305 c HN -0.108 8.114 8.230 -0.013 0.000 0.489 306 P HA 0.053 nan 4.420 nan 0.000 0.272 306 P C -1.786 175.558 177.300 0.073 0.000 1.230 306 P CA -0.581 62.522 63.100 0.005 0.000 0.788 306 P CB 0.623 32.325 31.700 0.004 0.000 0.949 307 K N 0.808 121.269 120.400 0.101 0.000 2.379 307 K HA 0.022 nan 4.320 nan 0.000 0.284 307 K C -0.068 176.688 176.600 0.260 0.000 1.044 307 K CA -0.120 56.290 56.287 0.205 0.000 0.974 307 K CB 0.637 33.310 32.500 0.287 0.000 0.962 307 K HN 0.051 8.312 8.250 0.018 0.000 0.474 308 Y N 3.841 124.212 120.300 0.118 0.000 2.511 308 Y HA 0.032 nan 4.550 nan 0.000 0.332 308 Y C -1.036 174.908 175.900 0.075 0.000 1.177 308 Y CA 1.585 59.739 58.100 0.090 0.000 1.422 308 Y CB 0.594 39.087 38.460 0.055 0.000 1.271 308 Y HN -0.066 8.398 8.280 0.305 0.000 0.550 309 V N 6.967 126.449 119.914 -0.719 0.000 3.007 309 V HA 0.211 nan 4.120 nan 0.000 0.311 309 V C -1.087 174.594 176.094 -0.688 0.000 1.120 309 V CA -0.999 61.003 62.300 -0.497 0.000 0.980 309 V CB 3.662 35.286 31.823 -0.332 0.000 1.033 309 V HN 0.061 7.577 8.190 -1.123 0.000 0.429 310 K N 1.236 121.429 120.400 -0.345 0.000 2.155 310 K HA -0.134 nan 4.320 nan 0.000 0.203 310 K C -0.600 175.889 176.600 -0.186 0.000 1.052 310 K CA 1.787 57.949 56.287 -0.208 0.000 0.948 310 K CB 0.173 32.628 32.500 -0.074 0.000 0.728 310 K HN 0.538 8.643 8.250 -0.242 0.000 0.448 311 Q N -1.049 118.638 119.800 -0.188 0.000 2.392 311 Q HA -0.087 nan 4.340 nan 0.000 0.262 311 Q C -0.800 175.131 176.000 -0.116 0.000 1.003 311 Q CA 0.797 56.519 55.803 -0.134 0.000 0.888 311 Q CB 0.491 29.146 28.738 -0.139 0.000 1.260 311 Q HN -0.409 7.729 8.270 -0.220 0.000 0.435 312 N N -2.774 115.885 118.700 -0.068 0.000 2.205 312 N HA -0.054 nan 4.740 nan 0.000 0.201 312 N C -1.293 174.202 175.510 -0.024 0.000 1.128 312 N CA 0.111 53.135 53.050 -0.043 0.000 0.867 312 N CB 0.889 39.363 38.487 -0.021 0.000 0.996 312 N HN 0.082 8.428 8.380 -0.056 0.000 0.503 313 T N -0.402 114.135 114.554 -0.028 0.000 3.032 313 T HA 0.300 nan 4.350 nan 0.000 0.312 313 T C -2.501 172.188 174.700 -0.018 0.000 1.078 313 T CA -0.238 61.855 62.100 -0.012 0.000 1.028 313 T CB 1.232 70.096 68.868 -0.007 0.000 1.091 313 T HN -0.893 7.322 8.240 -0.041 0.000 0.457 314 L N 6.102 127.326 121.223 0.002 0.000 2.504 314 L HA 0.460 nan 4.340 nan 0.000 0.265 314 L C -1.702 175.186 176.870 0.030 0.000 0.975 314 L CA -0.241 54.602 54.840 0.004 0.000 0.864 314 L CB 3.551 45.605 42.059 -0.009 0.000 1.212 314 L HN 0.696 9.297 8.230 0.021 -0.358 0.416 315 K N 3.691 124.103 120.400 0.019 0.000 2.227 315 K HA 0.473 nan 4.320 nan 0.000 0.280 315 K C -1.194 175.422 176.600 0.026 0.000 1.041 315 K CA -0.854 55.447 56.287 0.023 0.000 0.905 315 K CB 0.992 33.500 32.500 0.014 0.000 1.068 315 K HN 0.013 8.268 8.250 0.008 0.000 0.470 316 L N 5.895 127.138 121.223 0.033 0.000 2.257 316 L HA 0.125 nan 4.340 nan 0.000 0.290 316 L C -1.575 175.309 176.870 0.023 0.000 1.044 316 L CA -1.393 53.466 54.840 0.032 0.000 0.810 316 L CB 2.085 44.168 42.059 0.039 0.000 1.193 316 L HN 0.784 9.036 8.230 0.036 0.000 0.425 317 A N 6.569 129.400 122.820 0.019 0.000 2.524 317 A HA -0.055 nan 4.320 nan 0.000 0.250 317 A C -0.124 177.471 177.584 0.019 0.000 1.078 317 A CA 0.867 52.914 52.037 0.017 0.000 0.761 317 A CB 0.100 19.108 19.000 0.013 0.000 1.012 317 A HN 0.322 8.483 8.150 0.018 0.000 0.500 318 T N -1.277 113.291 114.554 0.022 0.000 3.266 318 T HA 0.255 nan 4.350 nan 0.000 0.278 318 T C -0.176 174.545 174.700 0.035 0.000 1.010 318 T CA -0.854 61.260 62.100 0.024 0.000 0.909 318 T CB 0.054 68.935 68.868 0.023 0.000 1.122 318 T HN 0.364 8.508 8.240 0.022 0.110 0.536 319 G N 1.576 110.399 108.800 0.038 0.000 2.608 319 G HA2 0.248 nan 3.960 nan 0.000 0.291 319 G HA3 0.248 nan 3.960 nan 0.000 0.291 319 G C -1.791 173.140 174.900 0.050 0.000 1.425 319 G CA 0.065 45.203 45.100 0.063 0.000 0.787 319 G HN -0.768 7.479 8.290 0.029 0.060 0.484 320 M N -2.835 116.809 119.600 0.073 0.000 2.036 320 M HA 0.151 nan 4.480 nan 0.000 0.276 320 M C -0.690 175.623 176.300 0.022 0.000 1.262 320 M CA 0.844 56.162 55.300 0.029 0.000 1.097 320 M CB 1.183 33.791 32.600 0.013 0.000 1.386 320 M HN 0.224 8.593 8.290 0.132 0.000 0.482 321 R N -1.489 119.004 120.500 -0.012 0.000 2.623 321 R HA -0.217 nan 4.340 nan 0.000 0.271 321 R C -0.688 175.627 176.300 0.026 0.000 1.043 321 R CA 0.877 56.976 56.100 -0.002 0.000 1.083 321 R CB 0.537 30.827 30.300 -0.017 0.000 0.974 321 R HN 0.163 8.407 8.270 -0.043 0.000 0.436 322 N N 4.364 123.079 118.700 0.026 0.000 2.437 322 N HA -0.023 nan 4.740 nan 0.000 0.243 322 N C -0.954 174.587 175.510 0.051 0.000 1.041 322 N CA 0.061 53.130 53.050 0.030 0.000 0.940 322 N CB 0.585 39.071 38.487 -0.002 0.000 1.133 322 N HN -0.054 8.335 8.380 0.015 0.000 0.506 323 V N 6.216 126.192 119.914 0.103 0.000 2.225 323 V HA 0.327 nan 4.120 nan 0.000 0.264 323 V C -1.039 175.088 176.094 0.054 0.000 1.067 323 V CA -3.049 59.306 62.300 0.092 0.000 0.903 323 V CB -0.958 30.961 31.823 0.160 0.000 1.136 323 V HN 0.073 8.362 8.190 0.165 0.000 0.456 324 P HA 0.071 nan 4.420 nan 0.000 0.272 324 P C -0.531 176.765 177.300 -0.007 0.000 1.240 324 P CA -0.372 62.727 63.100 -0.003 0.000 0.791 324 P CB 1.086 32.782 31.700 -0.008 0.000 0.978 325 E N 1.230 121.420 120.200 -0.016 0.000 2.047 325 E HA -0.252 nan 4.350 nan 0.000 0.191 325 E C 0.668 177.262 176.600 -0.010 0.000 0.987 325 E CA 1.980 58.369 56.400 -0.017 0.000 0.799 325 E CB -0.056 29.632 29.700 -0.021 0.000 0.752 325 E HN 0.184 8.532 8.360 -0.020 0.000 0.449 326 K N -0.881 119.513 120.400 -0.009 0.000 2.218 326 K HA 0.014 nan 4.320 nan 0.000 0.222 326 K C 0.085 176.683 176.600 -0.004 0.000 1.030 326 K CA 1.443 57.726 56.287 -0.006 0.000 0.946 326 K CB 0.981 33.476 32.500 -0.007 0.000 1.000 326 K HN -0.259 7.984 8.250 -0.011 0.000 0.461 327 Q N -2.082 117.715 119.800 -0.005 0.000 2.869 327 Q HA 0.137 nan 4.340 nan 0.000 0.322 327 Q C -1.841 174.157 176.000 -0.005 0.000 0.832 327 Q CA -0.474 55.327 55.803 -0.003 0.000 0.791 327 Q CB 2.700 31.437 28.738 -0.003 0.000 1.412 327 Q HN -0.150 8.116 8.270 -0.007 0.000 0.483 328 T N 0.000 114.552 114.554 -0.004 0.000 3.816 328 T HA 0.000 nan 4.350 nan 0.000 0.228 328 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 328 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 328 T HN 0.000 8.239 8.240 -0.002 0.000 0.658