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 1t80_1_A DATA FIRST_RESID 5 DATA SEQUENCE DGRYSLTYIY TGLSKHVEDV PAFQALGSLN DLQFFRYNSK DRKSQPMGLW DATA SEQUENCE RQVEGMEDWK QDSQLQKARE DIFMETLKDI VEYYKDSTGS HVLQGRFGCE DATA SEQUENCE IENNRSSGAF WKYYYDGKDY IEFNKEIPAW VPFDPAAQIT KQKWEAEPVY DATA SEQUENCE VQRAKAYLEE ECPATLRKYL KYSKNILDRQ DPPSVVVTSH QAPGEKKKLK DATA SEQUENCE cLAYDFYPGK IDVHWTRAGE VQEPELRGDV LHNGNGTYQS WVVVAVPPQD DATA SEQUENCE TAPYScHVQH SSLAQPLVVP WEA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.356 176.300 0.093 0.000 2.045 5 D CA 0.000 54.082 54.000 0.137 0.000 0.868 5 D CB 0.000 40.892 40.800 0.154 0.000 0.688 6 G N -0.071 108.780 108.800 0.084 0.000 3.122 6 G HA2 0.545 4.505 3.960 0.000 0.000 0.180 6 G HA3 0.545 4.505 3.960 0.000 0.000 0.180 6 G C -0.518 174.235 174.900 -0.245 0.000 1.279 6 G CA -0.509 44.517 45.100 -0.123 0.000 0.987 6 G HN 0.197 nan 8.290 nan 0.000 0.589 7 R N -0.186 120.074 120.500 -0.401 0.000 2.265 7 R HA 0.430 4.770 4.340 0.000 0.000 0.319 7 R C -1.610 174.360 176.300 -0.549 0.000 1.006 7 R CA -0.177 55.740 56.100 -0.305 0.000 0.880 7 R CB 1.176 31.384 30.300 -0.154 0.000 1.077 7 R HN 0.476 nan 8.270 nan 0.000 0.454 8 Y N -0.231 120.110 120.300 0.068 0.000 2.442 8 Y HA 0.269 4.820 4.550 0.000 0.000 0.344 8 Y C 0.157 176.104 175.900 0.077 0.000 0.976 8 Y CA -0.719 57.431 58.100 0.082 0.000 1.040 8 Y CB 2.380 40.886 38.460 0.078 0.000 1.228 8 Y HN 0.559 nan 8.280 nan 0.000 0.451 9 S N 2.776 118.614 115.700 0.231 0.000 2.538 9 S HA 0.749 5.219 4.470 0.000 0.000 0.288 9 S C -1.792 172.894 174.600 0.143 0.000 1.108 9 S CA -0.764 57.541 58.200 0.175 0.000 0.971 9 S CB 1.869 65.171 63.200 0.171 0.000 1.041 9 S HN 0.588 nan 8.310 nan 0.000 0.483 10 L N 2.497 123.773 121.223 0.087 0.000 2.305 10 L HA 0.774 5.114 4.340 0.000 0.000 0.284 10 L C -0.878 175.974 176.870 -0.030 0.000 1.013 10 L CA 0.324 55.165 54.840 0.003 0.000 0.819 10 L CB 1.485 43.519 42.059 -0.042 0.000 1.227 10 L HN 0.923 nan 8.230 nan 0.000 0.417 11 T N 4.591 119.083 114.554 -0.103 0.000 2.881 11 T HA 0.566 4.917 4.350 0.000 0.000 0.290 11 T C -1.296 173.177 174.700 -0.378 0.000 1.000 11 T CA -0.195 61.866 62.100 -0.065 0.000 0.978 11 T CB 0.891 69.833 68.868 0.123 0.000 0.997 11 T HN 0.322 nan 8.240 nan 0.000 0.443 12 Y N 1.695 121.784 120.300 -0.351 0.000 2.429 12 Y HA 0.710 5.260 4.550 0.000 0.000 0.342 12 Y C 0.036 175.623 175.900 -0.522 0.000 1.004 12 Y CA -1.217 56.536 58.100 -0.579 0.000 1.075 12 Y CB 1.482 39.136 38.460 -1.344 0.000 1.214 12 Y HN 0.447 nan 8.280 nan 0.000 0.455 13 I N 3.753 124.247 120.570 -0.127 0.000 2.478 13 I HA 0.278 4.448 4.170 0.000 0.000 0.287 13 I C -1.444 174.727 176.117 0.090 0.000 1.042 13 I CA -0.915 60.363 61.300 -0.036 0.000 1.067 13 I CB 1.353 39.336 38.000 -0.027 0.000 1.233 13 I HN 0.435 nan 8.210 nan 0.000 0.431 14 Y N 3.509 123.763 120.300 -0.077 0.000 2.360 14 Y HA 0.567 5.117 4.550 0.000 0.000 0.337 14 Y C 0.258 175.962 175.900 -0.328 0.000 1.039 14 Y CA -1.530 56.334 58.100 -0.394 0.000 1.109 14 Y CB 2.303 40.416 38.460 -0.578 0.000 1.201 14 Y HN 0.362 nan 8.280 nan 0.000 0.458 15 T N 2.256 116.608 114.554 -0.336 0.000 2.881 15 T HA 0.657 5.008 4.350 0.000 0.000 0.291 15 T C -0.087 174.645 174.700 0.055 0.000 0.990 15 T CA -0.829 61.262 62.100 -0.014 0.000 0.976 15 T CB 1.496 70.336 68.868 -0.047 0.000 0.970 15 T HN 0.836 nan 8.240 nan 0.000 0.438 16 G N 2.263 111.373 108.800 0.517 0.000 2.542 16 G HA2 0.721 4.681 3.960 0.000 0.000 0.311 16 G HA3 0.721 4.681 3.960 0.000 0.000 0.311 16 G C -1.335 173.796 174.900 0.385 0.000 1.298 16 G CA -0.693 44.757 45.100 0.582 0.000 0.973 16 G HN 0.675 nan 8.290 nan 0.000 0.487 17 L N 1.715 123.119 121.223 0.302 0.000 2.341 17 L HA 0.292 4.632 4.340 0.000 0.000 0.278 17 L C 1.592 178.606 176.870 0.241 0.000 1.005 17 L CA -0.830 54.152 54.840 0.237 0.000 0.818 17 L CB 2.311 44.488 42.059 0.197 0.000 1.259 17 L HN 0.732 nan 8.230 nan 0.000 0.418 18 S N 1.355 117.186 115.700 0.218 0.000 2.428 18 S HA -0.084 4.386 4.470 0.000 0.000 0.230 18 S C 0.790 175.478 174.600 0.146 0.000 1.014 18 S CA 0.591 58.911 58.200 0.200 0.000 0.957 18 S CB 0.019 63.365 63.200 0.242 0.000 0.784 18 S HN 0.628 nan 8.310 nan 0.000 0.499 19 K N 1.583 122.048 120.400 0.109 0.000 2.814 19 K HA 0.196 4.516 4.320 0.000 0.000 0.205 19 K C -0.976 175.629 176.600 0.009 0.000 1.093 19 K CA -0.579 55.723 56.287 0.023 0.000 1.035 19 K CB 0.379 32.879 32.500 -0.000 0.000 1.220 19 K HN 0.636 nan 8.250 nan 0.000 0.576 20 H N 0.360 119.462 119.070 0.053 0.000 2.707 20 H HA 0.314 4.870 4.556 0.000 0.000 0.359 20 H C 0.264 175.606 175.328 0.023 0.000 1.113 20 H CA -0.635 55.437 56.048 0.040 0.000 1.422 20 H CB 0.741 30.532 29.762 0.049 0.000 1.443 20 H HN 0.094 nan 8.280 nan 0.000 0.591 21 V N 0.052 120.038 119.914 0.119 0.000 3.134 21 V HA 0.259 4.379 4.120 0.000 0.000 0.313 21 V C 0.276 176.472 176.094 0.170 0.000 1.069 21 V CA -1.326 61.009 62.300 0.058 0.000 1.048 21 V CB 1.208 33.053 31.823 0.036 0.000 1.119 21 V HN 0.886 nan 8.190 nan 0.000 0.461 22 E N 1.401 121.654 120.200 0.088 0.000 2.608 22 E HA -0.026 4.324 4.350 0.000 0.000 0.259 22 E C 0.083 176.732 176.600 0.081 0.000 0.951 22 E CA 1.160 57.616 56.400 0.094 0.000 0.945 22 E CB -0.088 29.638 29.700 0.043 0.000 0.916 22 E HN 0.867 nan 8.360 nan 0.000 0.477 23 D N -0.060 120.382 120.400 0.071 0.000 3.028 23 D HA -0.159 4.481 4.640 0.000 0.000 0.207 23 D C -0.511 175.788 176.300 -0.002 0.000 1.100 23 D CA 0.730 54.742 54.000 0.019 0.000 0.995 23 D CB -1.077 39.728 40.800 0.008 0.000 1.108 23 D HN 0.170 nan 8.370 nan 0.000 0.421 24 V N 2.091 122.020 119.914 0.025 0.000 2.378 24 V HA 0.340 4.460 4.120 0.000 0.000 0.288 24 V C -1.894 174.118 176.094 -0.137 0.000 1.016 24 V CA -1.318 60.973 62.300 -0.015 0.000 0.840 24 V CB 2.035 33.885 31.823 0.044 0.000 0.994 24 V HN -0.125 nan 8.190 nan 0.000 0.431 25 P HA 0.116 nan 4.420 nan 0.000 0.268 25 P C 0.597 177.776 177.300 -0.201 0.000 1.205 25 P CA -0.007 62.935 63.100 -0.263 0.000 0.771 25 P CB 1.419 33.016 31.700 -0.172 0.000 0.858 26 A N 3.606 126.276 122.820 -0.250 0.000 1.972 26 A HA -0.075 4.245 4.320 0.000 0.000 0.219 26 A C 0.744 178.448 177.584 0.200 0.000 1.169 26 A CA 1.175 53.244 52.037 0.054 0.000 0.635 26 A CB -0.712 18.390 19.000 0.171 0.000 0.810 26 A HN 0.601 nan 8.150 nan 0.000 0.446 27 F N -0.540 119.405 119.950 -0.007 0.000 2.547 27 F HA 0.581 5.108 4.527 0.000 0.000 0.316 27 F C -0.677 175.096 175.800 -0.045 0.000 1.121 27 F CA -0.737 57.273 58.000 0.017 0.000 0.911 27 F CB 1.479 40.509 39.000 0.051 0.000 1.179 27 F HN 0.139 nan 8.300 nan 0.000 0.443 28 Q N 4.188 123.517 119.800 -0.786 0.000 2.397 28 Q HA 0.855 5.195 4.340 0.000 0.000 0.275 28 Q C -1.594 173.926 176.000 -0.800 0.000 1.090 28 Q CA -1.400 54.054 55.803 -0.582 0.000 0.809 28 Q CB 2.562 31.112 28.738 -0.314 0.000 1.362 28 Q HN 0.817 nan 8.270 nan 0.000 0.431 29 A N 1.739 124.303 122.820 -0.427 0.000 2.515 29 A HA 0.869 5.189 4.320 0.000 0.000 0.298 29 A C -1.696 175.679 177.584 -0.349 0.000 1.059 29 A CA -0.534 51.368 52.037 -0.225 0.000 0.698 29 A CB 1.102 20.115 19.000 0.022 0.000 1.289 29 A HN 0.529 nan 8.150 nan 0.000 0.404 30 L N -1.158 119.874 121.223 -0.317 0.000 2.469 30 L HA 1.042 5.382 4.340 0.000 0.000 0.256 30 L C -0.163 176.480 176.870 -0.379 0.000 1.006 30 L CA -0.449 54.021 54.840 -0.617 0.000 0.832 30 L CB 1.588 43.404 42.059 -0.406 0.000 1.421 30 L HN 1.155 nan 8.230 nan 0.000 0.410 31 G N -0.127 108.347 108.800 -0.544 0.000 2.638 31 G HA2 0.718 4.678 3.960 0.000 0.000 0.302 31 G HA3 0.718 4.678 3.960 0.000 0.000 0.302 31 G C -1.522 173.058 174.900 -0.533 0.000 1.365 31 G CA -0.600 44.231 45.100 -0.448 0.000 0.987 31 G HN 0.698 nan 8.290 nan 0.000 0.495 32 S N -0.017 115.594 115.700 -0.149 0.000 2.542 32 S HA 0.664 5.134 4.470 0.000 0.000 0.293 32 S C -0.753 173.972 174.600 0.209 0.000 1.089 32 S CA -0.564 57.679 58.200 0.071 0.000 0.961 32 S CB 1.746 64.958 63.200 0.019 0.000 1.062 32 S HN 0.501 nan 8.310 nan 0.000 0.483 33 L N 3.194 124.543 121.223 0.210 0.000 2.342 33 L HA 0.454 4.794 4.340 0.000 0.000 0.276 33 L C 0.130 177.158 176.870 0.263 0.000 0.997 33 L CA -0.421 54.523 54.840 0.173 0.000 0.838 33 L CB 0.885 42.982 42.059 0.062 0.000 1.224 33 L HN 0.701 nan 8.230 nan 0.000 0.416 34 N N 1.885 120.725 118.700 0.234 0.000 1.222 34 N HA -0.305 4.435 4.740 0.000 0.000 0.134 34 N C 0.586 176.223 175.510 0.212 0.000 0.787 34 N CA 1.927 55.114 53.050 0.227 0.000 0.929 34 N CB -0.551 38.112 38.487 0.292 0.000 1.170 34 N HN 0.878 nan 8.380 nan 0.000 0.541 35 D N 1.417 121.975 120.400 0.264 0.000 2.340 35 D HA 0.114 4.754 4.640 0.000 0.000 0.220 35 D C 0.337 176.786 176.300 0.248 0.000 1.039 35 D CA 0.437 54.586 54.000 0.248 0.000 0.866 35 D CB -0.239 40.745 40.800 0.308 0.000 0.913 35 D HN 0.468 nan 8.370 nan 0.000 0.523 36 L N 0.347 121.747 121.223 0.294 0.000 2.342 36 L HA 0.370 4.710 4.340 0.000 0.000 0.271 36 L C 0.033 177.036 176.870 0.222 0.000 1.008 36 L CA -1.067 53.953 54.840 0.299 0.000 0.818 36 L CB 2.322 44.676 42.059 0.491 0.000 1.296 36 L HN -0.147 nan 8.230 nan 0.000 0.427 37 Q N 1.677 121.561 119.800 0.140 0.000 2.274 37 Q HA 0.213 4.553 4.340 0.000 0.000 0.256 37 Q C -0.179 175.828 176.000 0.013 0.000 0.927 37 Q CA -0.378 55.417 55.803 -0.013 0.000 0.939 37 Q CB 0.984 29.668 28.738 -0.091 0.000 1.201 37 Q HN 0.619 nan 8.270 nan 0.000 0.426 38 F N 3.418 123.210 119.950 -0.263 0.000 2.720 38 F HA 0.419 4.946 4.527 0.000 0.000 0.301 38 F C -0.645 175.086 175.800 -0.115 0.000 1.103 38 F CA -0.765 56.983 58.000 -0.420 0.000 1.291 38 F CB 0.469 38.629 39.000 -1.400 0.000 1.086 38 F HN 0.376 nan 8.300 nan 0.000 0.592 39 F N 1.481 120.954 119.950 -0.796 0.000 2.773 39 F HA 0.708 5.235 4.527 0.000 0.000 0.314 39 F C -1.447 174.103 175.800 -0.417 0.000 1.160 39 F CA -1.876 55.764 58.000 -0.601 0.000 0.920 39 F CB 1.050 39.694 39.000 -0.592 0.000 1.323 39 F HN 0.096 nan 8.300 nan 0.000 0.457 40 R N 1.936 121.878 120.500 -0.931 0.000 2.734 40 R HA 0.762 5.102 4.340 0.000 0.000 0.271 40 R C -2.536 173.547 176.300 -0.363 0.000 1.021 40 R CA -0.988 54.595 56.100 -0.861 0.000 0.893 40 R CB 2.367 32.394 30.300 -0.456 0.000 1.244 40 R HN 1.139 nan 8.270 nan 0.000 0.464 41 Y N 1.373 121.455 120.300 -0.362 0.000 2.521 41 Y HA 0.419 4.969 4.550 0.000 0.000 0.328 41 Y C -2.280 173.563 175.900 -0.094 0.000 1.151 41 Y CA -0.634 57.416 58.100 -0.084 0.000 1.054 41 Y CB 1.930 40.480 38.460 0.150 0.000 1.338 41 Y HN 1.106 nan 8.280 nan 0.000 0.453 42 N N 0.201 118.500 118.700 -0.669 0.000 2.525 42 N HA 0.356 5.096 4.740 0.000 0.000 0.270 42 N C -0.512 174.662 175.510 -0.559 0.000 1.321 42 N CA -0.321 52.476 53.050 -0.421 0.000 0.797 42 N CB 1.618 39.946 38.487 -0.264 0.000 1.529 42 N HN 0.441 nan 8.380 nan 0.000 0.491 43 S N -1.020 114.582 115.700 -0.163 0.000 2.595 43 S HA -0.110 4.361 4.470 0.000 0.000 0.235 43 S C 1.235 175.751 174.600 -0.140 0.000 0.974 43 S CA 0.574 58.718 58.200 -0.093 0.000 0.942 43 S CB -0.311 62.926 63.200 0.062 0.000 0.766 43 S HN 0.669 nan 8.310 nan 0.000 0.536 44 K N 1.443 121.733 120.400 -0.182 0.000 2.020 44 K HA -0.036 4.284 4.320 0.000 0.000 0.206 44 K C 1.096 177.616 176.600 -0.133 0.000 1.038 44 K CA 1.371 57.574 56.287 -0.139 0.000 0.947 44 K CB -0.145 32.274 32.500 -0.135 0.000 0.744 44 K HN 0.228 nan 8.250 nan 0.000 0.442 45 D N 0.225 120.520 120.400 -0.175 0.000 2.194 45 D HA -0.066 4.574 4.640 0.000 0.000 0.204 45 D C 0.373 176.585 176.300 -0.147 0.000 0.964 45 D CA 0.500 54.417 54.000 -0.139 0.000 0.846 45 D CB 0.083 40.802 40.800 -0.134 0.000 0.962 45 D HN 0.118 nan 8.370 nan 0.000 0.490 46 R N -0.189 120.129 120.500 -0.304 0.000 3.656 46 R HA -0.115 4.226 4.340 0.000 0.000 0.297 46 R C -1.002 175.318 176.300 0.034 0.000 1.166 46 R CA 0.604 56.558 56.100 -0.242 0.000 0.799 46 R CB -1.144 29.150 30.300 -0.011 0.000 1.285 46 R HN 0.002 nan 8.270 nan 0.000 0.477 47 K N -0.429 119.951 120.400 -0.033 0.000 2.443 47 K HA 0.407 4.727 4.320 0.000 0.000 0.252 47 K C -0.570 176.239 176.600 0.349 0.000 0.933 47 K CA -0.707 55.708 56.287 0.214 0.000 0.792 47 K CB 2.088 34.647 32.500 0.098 0.000 1.185 47 K HN 0.007 nan 8.250 nan 0.000 0.425 48 S N 2.819 118.816 115.700 0.496 0.000 2.481 48 S HA 0.213 4.683 4.470 0.000 0.000 0.276 48 S C -0.270 174.449 174.600 0.198 0.000 1.247 48 S CA -0.477 58.037 58.200 0.523 0.000 1.053 48 S CB 0.343 63.917 63.200 0.623 0.000 0.925 48 S HN 0.296 nan 8.310 nan 0.000 0.491 49 Q N 3.487 123.271 119.800 -0.026 0.000 2.337 49 Q HA 0.419 4.759 4.340 0.000 0.000 0.270 49 Q C -2.606 173.024 176.000 -0.617 0.000 1.043 49 Q CA -2.359 53.234 55.803 -0.350 0.000 0.794 49 Q CB 2.075 30.702 28.738 -0.185 0.000 1.281 49 Q HN 0.357 nan 8.270 nan 0.000 0.446 50 P HA 0.110 nan 4.420 nan 0.000 0.272 50 P C -0.878 176.293 177.300 -0.215 0.000 1.240 50 P CA 0.066 62.770 63.100 -0.660 0.000 0.791 50 P CB 0.999 32.416 31.700 -0.470 0.000 0.978 51 M N -0.288 119.311 119.600 -0.003 0.000 2.658 51 M HA 0.485 4.965 4.480 0.000 0.000 0.295 51 M C 0.816 177.248 176.300 0.220 0.000 1.248 51 M CA -0.184 55.145 55.300 0.049 0.000 0.843 51 M CB 2.131 34.717 32.600 -0.023 0.000 1.749 51 M HN 0.700 nan 8.290 nan 0.000 0.464 52 G N 0.714 109.591 108.800 0.129 0.000 2.614 52 G HA2 -0.295 3.665 3.960 0.000 0.000 0.303 52 G HA3 -0.295 3.665 3.960 0.000 0.000 0.303 52 G C 0.432 175.374 174.900 0.070 0.000 1.270 52 G CA 0.475 45.646 45.100 0.118 0.000 0.988 52 G HN 0.737 nan 8.290 nan 0.000 0.551 53 L N -0.487 120.702 121.223 -0.056 0.000 2.353 53 L HA -0.015 4.325 4.340 0.000 0.000 0.220 53 L C 2.638 179.379 176.870 -0.214 0.000 1.133 53 L CA 1.071 55.776 54.840 -0.225 0.000 0.798 53 L CB -0.273 41.515 42.059 -0.451 0.000 0.922 53 L HN 0.563 nan 8.230 nan 0.000 0.445 54 W N 0.425 121.749 121.300 0.041 0.000 2.825 54 W HA -0.021 4.640 4.660 0.000 0.000 0.243 54 W C 2.250 178.817 176.519 0.080 0.000 1.293 54 W CA 0.410 57.803 57.345 0.080 0.000 1.403 54 W CB -0.287 29.257 29.460 0.141 0.000 1.134 54 W HN 0.228 nan 8.180 nan 0.000 0.666 55 R N 0.099 120.709 120.500 0.185 0.000 2.189 55 R HA -0.101 4.239 4.340 0.000 0.000 0.218 55 R C 1.756 178.112 176.300 0.093 0.000 1.074 55 R CA 0.901 57.066 56.100 0.108 0.000 0.991 55 R CB -0.120 30.208 30.300 0.046 0.000 0.883 55 R HN 0.295 nan 8.270 nan 0.000 0.457 56 Q N -0.151 119.686 119.800 0.062 0.000 2.356 56 Q HA 0.122 4.462 4.340 0.000 0.000 0.205 56 Q C -0.308 175.730 176.000 0.064 0.000 0.901 56 Q CA -0.011 55.816 55.803 0.040 0.000 0.938 56 Q CB 1.140 29.872 28.738 -0.011 0.000 1.081 56 Q HN 0.030 nan 8.270 nan 0.000 0.517 57 V N 2.012 121.993 119.914 0.111 0.000 2.498 57 V HA 0.126 4.246 4.120 0.000 0.000 0.279 57 V C 0.011 176.223 176.094 0.196 0.000 1.048 57 V CA -0.057 62.335 62.300 0.153 0.000 0.967 57 V CB 1.292 33.236 31.823 0.202 0.000 0.988 57 V HN 0.140 nan 8.190 nan 0.000 0.473 58 E N 2.635 122.943 120.200 0.180 0.000 2.195 58 E HA 0.577 4.927 4.350 0.000 0.000 0.271 58 E C 0.873 177.582 176.600 0.182 0.000 0.923 58 E CA -0.013 56.483 56.400 0.160 0.000 0.790 58 E CB 1.770 31.544 29.700 0.123 0.000 1.155 58 E HN 0.928 nan 8.360 nan 0.000 0.402 59 G N 2.328 111.177 108.800 0.080 0.000 2.179 59 G HA2 -0.361 3.599 3.960 0.000 0.000 0.260 59 G HA3 -0.361 3.599 3.960 0.000 0.000 0.260 59 G C 0.747 175.456 174.900 -0.320 0.000 0.977 59 G CA 0.735 45.855 45.100 0.033 0.000 0.641 59 G HN 0.608 nan 8.290 nan 0.000 0.533 60 M N -0.557 118.728 119.600 -0.526 0.000 2.236 60 M HA 0.321 4.801 4.480 0.000 0.000 0.266 60 M C 0.821 176.746 176.300 -0.624 0.000 1.070 60 M CA 1.970 56.662 55.300 -1.012 0.000 1.137 60 M CB 0.200 32.445 32.600 -0.593 0.000 1.378 60 M HN 0.235 nan 8.290 nan 0.000 0.426 61 E N 0.156 119.993 120.200 -0.605 0.000 2.372 61 E HA 0.161 4.511 4.350 0.000 0.000 0.279 61 E C -1.796 174.307 176.600 -0.829 0.000 0.946 61 E CA -0.613 55.319 56.400 -0.779 0.000 0.769 61 E CB 1.380 30.294 29.700 -1.310 0.000 1.230 61 E HN 0.081 nan 8.360 nan 0.000 0.442 62 D N 3.638 123.695 120.400 -0.573 0.000 2.479 62 D HA 0.100 4.741 4.640 0.000 0.000 0.218 62 D C 0.157 176.282 176.300 -0.292 0.000 1.131 62 D CA -0.289 53.508 54.000 -0.339 0.000 0.916 62 D CB -0.033 40.667 40.800 -0.167 0.000 1.022 62 D HN 0.553 nan 8.370 nan 0.000 0.515 63 W N 3.020 124.338 121.300 0.030 0.000 2.350 63 W HA -0.116 4.544 4.660 0.000 0.000 0.289 63 W C 2.216 178.773 176.519 0.062 0.000 1.215 63 W CA 0.185 57.562 57.345 0.054 0.000 1.236 63 W CB 0.136 29.643 29.460 0.078 0.000 1.130 63 W HN 0.305 nan 8.180 nan 0.000 0.541 64 K N -0.145 120.388 120.400 0.221 0.000 2.097 64 K HA -0.210 4.110 4.320 0.000 0.000 0.205 64 K C 1.997 178.662 176.600 0.108 0.000 1.050 64 K CA 1.363 57.744 56.287 0.157 0.000 0.938 64 K CB -0.261 32.303 32.500 0.108 0.000 0.718 64 K HN 0.016 nan 8.250 nan 0.000 0.442 65 Q N 1.281 121.115 119.800 0.056 0.000 2.187 65 Q HA -0.123 4.218 4.340 0.000 0.000 0.199 65 Q C 1.291 177.306 176.000 0.024 0.000 0.957 65 Q CA 1.511 57.326 55.803 0.021 0.000 0.857 65 Q CB -0.042 28.683 28.738 -0.021 0.000 0.929 65 Q HN 0.189 nan 8.270 nan 0.000 0.453 66 D N -1.280 119.145 120.400 0.042 0.000 2.178 66 D HA -0.071 4.569 4.640 0.000 0.000 0.202 66 D C 1.522 177.880 176.300 0.097 0.000 0.974 66 D CA 1.183 55.217 54.000 0.056 0.000 0.841 66 D CB 0.061 40.925 40.800 0.107 0.000 0.953 66 D HN 0.166 nan 8.370 nan 0.000 0.478 67 S N -0.246 115.558 115.700 0.173 0.000 2.383 67 S HA -0.163 4.307 4.470 0.000 0.000 0.229 67 S C 1.841 176.497 174.600 0.093 0.000 1.030 67 S CA 0.790 59.111 58.200 0.200 0.000 1.002 67 S CB -0.204 63.144 63.200 0.247 0.000 0.829 67 S HN 0.339 nan 8.310 nan 0.000 0.467 68 Q N 0.509 120.345 119.800 0.060 0.000 2.119 68 Q HA 0.024 4.364 4.340 0.000 0.000 0.201 68 Q C 2.298 178.280 176.000 -0.030 0.000 0.972 68 Q CA 0.764 56.581 55.803 0.022 0.000 0.847 68 Q CB -0.749 28.000 28.738 0.019 0.000 0.903 68 Q HN 0.452 nan 8.270 nan 0.000 0.433 69 L N 1.300 122.496 121.223 -0.044 0.000 1.994 69 L HA -0.177 4.163 4.340 0.000 0.000 0.208 69 L C 2.103 178.892 176.870 -0.134 0.000 1.071 69 L CA 1.803 56.598 54.840 -0.075 0.000 0.745 69 L CB -0.677 41.344 42.059 -0.063 0.000 0.892 69 L HN 0.075 nan 8.230 nan 0.000 0.431 70 Q N 0.204 119.877 119.800 -0.213 0.000 2.181 70 Q HA -0.236 4.104 4.340 0.000 0.000 0.205 70 Q C 2.210 177.907 176.000 -0.506 0.000 0.980 70 Q CA 1.714 57.233 55.803 -0.473 0.000 0.862 70 Q CB -0.384 27.741 28.738 -1.021 0.000 0.905 70 Q HN 0.607 nan 8.270 nan 0.000 0.429 71 K N 0.214 120.452 120.400 -0.270 0.000 2.097 71 K HA -0.041 4.279 4.320 0.000 0.000 0.205 71 K C 2.082 178.599 176.600 -0.140 0.000 1.050 71 K CA 1.116 57.348 56.287 -0.092 0.000 0.938 71 K CB -0.114 32.402 32.500 0.028 0.000 0.718 71 K HN 0.148 nan 8.250 nan 0.000 0.442 72 A N 1.632 124.376 122.820 -0.127 0.000 1.898 72 A HA -0.118 4.202 4.320 0.000 0.000 0.216 72 A C 2.050 179.552 177.584 -0.137 0.000 1.181 72 A CA 1.018 52.989 52.037 -0.109 0.000 0.620 72 A CB -0.219 18.729 19.000 -0.086 0.000 0.819 72 A HN 0.092 nan 8.150 nan 0.000 0.442 73 R N -0.144 120.259 120.500 -0.162 0.000 2.073 73 R HA -0.154 4.186 4.340 0.000 0.000 0.234 73 R C 2.135 178.276 176.300 -0.266 0.000 1.134 73 R CA 1.540 57.571 56.100 -0.115 0.000 0.952 73 R CB -0.895 29.395 30.300 -0.017 0.000 0.850 73 R HN 0.839 nan 8.270 nan 0.000 0.433 74 E N 0.931 120.766 120.200 -0.609 0.000 2.049 74 E HA -0.220 4.130 4.350 0.000 0.000 0.198 74 E C 1.270 177.604 176.600 -0.443 0.000 1.007 74 E CA 1.676 57.422 56.400 -1.089 0.000 0.809 74 E CB 0.017 29.154 29.700 -0.939 0.000 0.749 74 E HN 0.210 nan 8.360 nan 0.000 0.450 75 D N 0.376 120.635 120.400 -0.235 0.000 2.104 75 D HA -0.178 4.462 4.640 0.000 0.000 0.194 75 D C 2.119 178.394 176.300 -0.042 0.000 0.994 75 D CA 1.233 55.172 54.000 -0.102 0.000 0.830 75 D CB -0.242 40.515 40.800 -0.072 0.000 0.959 75 D HN 0.349 nan 8.370 nan 0.000 0.452 76 I N -0.103 120.449 120.570 -0.030 0.000 2.286 76 I HA -0.215 3.955 4.170 0.000 0.000 0.245 76 I C 2.266 178.448 176.117 0.108 0.000 1.104 76 I CA 0.420 61.730 61.300 0.017 0.000 1.397 76 I CB -0.185 37.802 38.000 -0.022 0.000 1.072 76 I HN -0.115 nan 8.210 nan 0.000 0.417 77 F N 1.399 121.360 119.950 0.018 0.000 2.095 77 F HA -0.277 4.250 4.527 0.000 0.000 0.298 77 F C 2.536 178.424 175.800 0.147 0.000 1.104 77 F CA 1.740 59.846 58.000 0.177 0.000 1.232 77 F CB -0.082 39.099 39.000 0.301 0.000 0.987 77 F HN -0.065 nan 8.300 nan 0.000 0.475 78 M N -0.149 119.594 119.600 0.238 0.000 2.229 78 M HA -0.171 4.310 4.480 0.000 0.000 0.264 78 M C 2.134 178.462 176.300 0.047 0.000 1.063 78 M CA 1.316 56.714 55.300 0.162 0.000 1.114 78 M CB -1.457 31.234 32.600 0.152 0.000 1.387 78 M HN 0.322 nan 8.290 nan 0.000 0.420 79 E N -0.035 120.178 120.200 0.021 0.000 2.106 79 E HA -0.139 4.211 4.350 0.000 0.000 0.192 79 E C 1.634 178.203 176.600 -0.053 0.000 0.984 79 E CA 1.507 57.903 56.400 -0.007 0.000 0.806 79 E CB 0.249 29.946 29.700 -0.004 0.000 0.750 79 E HN 0.424 nan 8.360 nan 0.000 0.458 80 T N 1.701 116.208 114.554 -0.078 0.000 2.708 80 T HA -0.182 4.168 4.350 0.000 0.000 0.266 80 T C 1.778 176.328 174.700 -0.250 0.000 1.037 80 T CA 1.173 63.167 62.100 -0.176 0.000 1.146 80 T CB -0.275 68.480 68.868 -0.188 0.000 0.865 80 T HN 0.126 nan 8.240 nan 0.000 0.435 81 L N 1.461 122.555 121.223 -0.216 0.000 2.046 81 L HA 0.036 4.376 4.340 0.000 0.000 0.208 81 L C 2.301 179.130 176.870 -0.069 0.000 1.077 81 L CA 1.865 56.620 54.840 -0.143 0.000 0.747 81 L CB -0.639 41.417 42.059 -0.005 0.000 0.896 81 L HN 0.077 nan 8.230 nan 0.000 0.432 82 K N -0.708 119.674 120.400 -0.030 0.000 2.063 82 K HA -0.209 4.112 4.320 0.000 0.000 0.208 82 K C 1.733 178.308 176.600 -0.040 0.000 1.048 82 K CA 1.846 58.131 56.287 -0.004 0.000 0.928 82 K CB -0.166 32.339 32.500 0.009 0.000 0.713 82 K HN 0.426 nan 8.250 nan 0.000 0.442 83 D N 0.647 120.995 120.400 -0.087 0.000 2.144 83 D HA -0.140 4.500 4.640 0.000 0.000 0.199 83 D C 1.950 178.176 176.300 -0.123 0.000 0.984 83 D CA 1.058 54.996 54.000 -0.104 0.000 0.834 83 D CB -0.124 40.590 40.800 -0.143 0.000 0.955 83 D HN 0.311 nan 8.370 nan 0.000 0.465 84 I N 0.522 120.965 120.570 -0.210 0.000 2.142 84 I HA -0.225 3.946 4.170 0.000 0.000 0.240 84 I C 2.488 178.549 176.117 -0.093 0.000 1.078 84 I CA 0.636 61.769 61.300 -0.279 0.000 1.343 84 I CB -0.287 37.302 38.000 -0.685 0.000 1.046 84 I HN -0.130 nan 8.210 nan 0.000 0.405 85 V N 0.615 120.494 119.914 -0.058 0.000 2.392 85 V HA -0.290 3.831 4.120 0.000 0.000 0.249 85 V C 2.448 178.570 176.094 0.048 0.000 1.059 85 V CA 1.931 64.248 62.300 0.029 0.000 1.051 85 V CB -0.615 31.256 31.823 0.081 0.000 0.658 85 V HN 0.373 nan 8.190 nan 0.000 0.455 86 E N -0.772 119.436 120.200 0.014 0.000 2.051 86 E HA -0.239 4.111 4.350 0.000 0.000 0.192 86 E C 2.008 178.587 176.600 -0.034 0.000 0.991 86 E CA 1.541 57.939 56.400 -0.003 0.000 0.799 86 E CB -0.446 29.246 29.700 -0.014 0.000 0.748 86 E HN 0.731 nan 8.360 nan 0.000 0.449 87 Y N -0.713 119.479 120.300 -0.179 0.000 2.207 87 Y HA -0.266 4.284 4.550 0.000 0.000 0.287 87 Y C 1.278 176.963 175.900 -0.357 0.000 1.156 87 Y CA 1.672 59.589 58.100 -0.305 0.000 1.182 87 Y CB -0.166 38.020 38.460 -0.456 0.000 0.979 87 Y HN 0.152 nan 8.280 nan 0.000 0.521 88 Y N 0.546 120.820 120.300 -0.043 0.000 2.490 88 Y HA 0.130 4.680 4.550 0.000 0.000 0.281 88 Y C 0.512 176.364 175.900 -0.080 0.000 1.174 88 Y CA 0.103 58.156 58.100 -0.078 0.000 1.295 88 Y CB -0.078 38.401 38.460 0.031 0.000 1.062 88 Y HN -0.075 nan 8.280 nan 0.000 0.522 89 K N 1.280 121.687 120.400 0.011 0.000 3.257 89 K HA -0.260 4.060 4.320 0.000 0.000 0.270 89 K C -0.809 175.836 176.600 0.076 0.000 0.984 89 K CA 1.066 57.362 56.287 0.015 0.000 0.739 89 K CB -1.176 31.308 32.500 -0.026 0.000 1.351 89 K HN 0.288 nan 8.250 nan 0.000 0.463 90 D N -0.306 120.164 120.400 0.116 0.000 2.997 90 D HA 0.094 4.734 4.640 0.000 0.000 0.362 90 D C 0.872 177.304 176.300 0.220 0.000 1.298 90 D CA 0.317 54.422 54.000 0.174 0.000 0.756 90 D CB 0.368 41.315 40.800 0.246 0.000 1.216 90 D HN 0.134 nan 8.370 nan 0.000 0.496 91 S N -1.635 114.151 115.700 0.143 0.000 2.447 91 S HA -0.170 4.301 4.470 0.000 0.000 0.233 91 S C 1.878 176.549 174.600 0.119 0.000 1.006 91 S CA 1.357 59.640 58.200 0.139 0.000 0.957 91 S CB -0.606 62.645 63.200 0.085 0.000 0.773 91 S HN 0.335 nan 8.310 nan 0.000 0.507 92 T N -1.166 113.447 114.554 0.098 0.000 3.035 92 T HA 0.271 4.621 4.350 0.000 0.000 0.268 92 T C 1.053 175.780 174.700 0.045 0.000 1.109 92 T CA 0.454 62.589 62.100 0.059 0.000 1.119 92 T CB -0.685 68.210 68.868 0.044 0.000 0.900 92 T HN 0.476 nan 8.240 nan 0.000 0.503 93 G N 0.451 109.301 108.800 0.083 0.000 2.547 93 G HA2 0.464 4.425 3.960 0.000 0.000 0.291 93 G HA3 0.464 4.425 3.960 0.000 0.000 0.291 93 G C -0.901 173.894 174.900 -0.175 0.000 1.211 93 G CA -0.694 44.373 45.100 -0.055 0.000 0.950 93 G HN 0.283 nan 8.290 nan 0.000 0.504 94 S N -0.205 115.270 115.700 -0.376 0.000 2.498 94 S HA 0.487 4.957 4.470 0.000 0.000 0.324 94 S C -0.591 173.725 174.600 -0.472 0.000 1.071 94 S CA -0.788 57.253 58.200 -0.265 0.000 1.113 94 S CB -0.190 62.923 63.200 -0.145 0.000 0.976 94 S HN 0.546 nan 8.310 nan 0.000 0.462 95 H N 1.815 120.911 119.070 0.042 0.000 2.710 95 H HA 0.691 5.247 4.556 0.000 0.000 0.361 95 H C -0.728 174.627 175.328 0.044 0.000 1.175 95 H CA -0.699 55.351 56.048 0.003 0.000 1.206 95 H CB 1.835 31.645 29.762 0.080 0.000 1.750 95 H HN 0.442 nan 8.280 nan 0.000 0.553 96 V N 2.185 122.166 119.914 0.113 0.000 2.925 96 V HA 0.445 4.565 4.120 0.000 0.000 0.311 96 V C -1.582 174.645 176.094 0.221 0.000 1.104 96 V CA -0.727 61.669 62.300 0.161 0.000 0.954 96 V CB 2.514 34.401 31.823 0.107 0.000 1.022 96 V HN 0.477 nan 8.190 nan 0.000 0.427 97 L N 5.206 126.630 121.223 0.336 0.000 2.381 97 L HA 0.692 5.032 4.340 0.000 0.000 0.274 97 L C -0.629 176.618 176.870 0.628 0.000 0.988 97 L CA 0.225 55.303 54.840 0.396 0.000 0.824 97 L CB 2.017 44.162 42.059 0.142 0.000 1.263 97 L HN 0.817 nan 8.230 nan 0.000 0.410 98 Q N 2.791 122.986 119.800 0.658 0.000 2.375 98 Q HA 0.817 5.158 4.340 0.000 0.000 0.271 98 Q C -0.742 175.747 176.000 0.817 0.000 1.074 98 Q CA -0.819 55.389 55.803 0.675 0.000 0.808 98 Q CB 2.428 31.401 28.738 0.392 0.000 1.327 98 Q HN 0.882 nan 8.270 nan 0.000 0.441 99 G N 1.349 110.574 108.800 0.708 0.000 2.617 99 G HA2 0.649 4.609 3.960 0.000 0.000 0.306 99 G HA3 0.649 4.609 3.960 0.000 0.000 0.306 99 G C -1.580 173.521 174.900 0.335 0.000 1.360 99 G CA -0.527 44.833 45.100 0.433 0.000 0.983 99 G HN 0.443 nan 8.290 nan 0.000 0.496 100 R N 1.163 121.882 120.500 0.366 0.000 2.561 100 R HA 0.744 5.085 4.340 0.000 0.000 0.297 100 R C -1.510 175.125 176.300 0.558 0.000 0.969 100 R CA -0.813 55.511 56.100 0.374 0.000 0.879 100 R CB 1.267 31.811 30.300 0.407 0.000 1.178 100 R HN 0.628 nan 8.270 nan 0.000 0.445 101 F N 0.776 120.895 119.950 0.281 0.000 2.678 101 F HA 0.868 5.395 4.527 0.000 0.000 0.308 101 F C -0.548 175.171 175.800 -0.135 0.000 1.118 101 F CA -0.310 57.687 58.000 -0.005 0.000 0.959 101 F CB 1.598 40.270 39.000 -0.547 0.000 1.305 101 F HN 0.760 nan 8.300 nan 0.000 0.443 102 G N -0.329 108.075 108.800 -0.659 0.000 2.323 102 G HA2 0.543 4.503 3.960 0.000 0.000 0.291 102 G HA3 0.543 4.503 3.960 0.000 0.000 0.291 102 G C -1.615 172.810 174.900 -0.792 0.000 1.278 102 G CA -0.236 44.543 45.100 -0.534 0.000 0.860 102 G HN 2.021 nan 8.290 nan 0.000 0.504 103 C N -1.397 117.692 119.300 -0.352 0.000 3.314 103 C HA 1.003 5.463 4.460 0.000 0.000 0.344 103 C C -0.966 174.035 174.990 0.018 0.000 1.461 103 C CA -0.356 58.553 59.018 -0.180 0.000 1.249 103 C CB 1.166 28.806 27.740 -0.167 0.000 1.632 103 C HN 1.428 nan 8.230 nan 0.000 0.452 104 E N 0.882 121.120 120.200 0.064 0.000 2.413 104 E HA 0.820 5.171 4.350 0.000 0.000 0.277 104 E C -1.228 175.423 176.600 0.085 0.000 0.958 104 E CA -0.842 55.621 56.400 0.106 0.000 0.779 104 E CB 2.207 31.995 29.700 0.147 0.000 1.278 104 E HN 1.124 nan 8.360 nan 0.000 0.456 105 I N -1.992 118.646 120.570 0.113 0.000 2.828 105 I HA 0.733 4.903 4.170 0.000 0.000 0.302 105 I C -1.184 175.004 176.117 0.118 0.000 1.101 105 I CA -0.882 60.483 61.300 0.108 0.000 1.031 105 I CB 2.430 40.500 38.000 0.118 0.000 1.231 105 I HN 0.764 nan 8.210 nan 0.000 0.427 106 E N 3.655 123.909 120.200 0.089 0.000 2.287 106 E HA 0.356 4.706 4.350 0.000 0.000 0.274 106 E C -1.054 175.586 176.600 0.065 0.000 0.896 106 E CA -0.581 55.856 56.400 0.063 0.000 0.788 106 E CB 1.344 31.063 29.700 0.032 0.000 1.244 106 E HN 0.908 nan 8.360 nan 0.000 0.408 107 N N 4.552 123.298 118.700 0.076 0.000 2.754 107 N HA -0.273 4.467 4.740 0.000 0.000 0.248 107 N C -0.013 175.538 175.510 0.069 0.000 1.093 107 N CA 0.649 53.739 53.050 0.067 0.000 0.699 107 N CB -0.856 37.655 38.487 0.040 0.000 1.016 107 N HN 0.839 nan 8.380 nan 0.000 0.552 108 N N -0.515 118.241 118.700 0.095 0.000 2.778 108 N HA -0.230 4.511 4.740 0.000 0.000 0.249 108 N C -1.286 174.252 175.510 0.047 0.000 1.069 108 N CA 1.360 54.451 53.050 0.068 0.000 0.831 108 N CB -0.291 38.224 38.487 0.047 0.000 1.142 108 N HN 0.392 nan 8.380 nan 0.000 0.573 109 R N 0.902 121.432 120.500 0.051 0.000 2.445 109 R HA 0.307 4.647 4.340 0.000 0.000 0.308 109 R C -0.217 176.106 176.300 0.039 0.000 0.961 109 R CA -0.525 55.597 56.100 0.036 0.000 0.862 109 R CB 1.471 31.790 30.300 0.032 0.000 1.144 109 R HN 0.065 nan 8.270 nan 0.000 0.447 110 S N 1.344 117.060 115.700 0.027 0.000 2.575 110 S HA -0.037 4.433 4.470 0.000 0.000 0.295 110 S C 1.059 175.682 174.600 0.037 0.000 1.267 110 S CA 0.250 58.465 58.200 0.026 0.000 1.074 110 S CB 0.314 63.519 63.200 0.009 0.000 0.829 110 S HN 0.689 nan 8.310 nan 0.000 0.497 111 S N 1.422 117.152 115.700 0.051 0.000 2.666 111 S HA 0.549 5.019 4.470 0.000 0.000 0.239 111 S C 0.448 175.094 174.600 0.076 0.000 1.031 111 S CA -0.064 58.170 58.200 0.057 0.000 1.015 111 S CB 0.692 63.926 63.200 0.056 0.000 0.981 111 S HN 0.979 nan 8.310 nan 0.000 0.547 112 G N -0.110 108.742 108.800 0.086 0.000 2.411 112 G HA2 0.658 4.618 3.960 0.000 0.000 0.295 112 G HA3 0.658 4.618 3.960 0.000 0.000 0.295 112 G C -1.618 173.354 174.900 0.120 0.000 1.542 112 G CA -0.063 45.115 45.100 0.130 0.000 0.814 112 G HN 1.021 nan 8.290 nan 0.000 0.557 113 A N -0.307 122.612 122.820 0.165 0.000 2.605 113 A HA 1.025 5.345 4.320 0.000 0.000 0.294 113 A C -1.295 176.414 177.584 0.208 0.000 1.062 113 A CA -0.411 51.648 52.037 0.038 0.000 0.682 113 A CB 1.221 20.232 19.000 0.017 0.000 1.278 113 A HN 2.278 nan 8.150 nan 0.000 0.410 114 F N -2.105 117.995 119.950 0.250 0.000 2.693 114 F HA 0.892 5.419 4.527 0.000 0.000 0.309 114 F C -1.652 174.435 175.800 0.479 0.000 1.129 114 F CA -1.257 56.936 58.000 0.321 0.000 0.948 114 F CB 1.278 40.431 39.000 0.255 0.000 1.315 114 F HN 0.747 nan 8.300 nan 0.000 0.447 115 W N 3.600 125.193 121.300 0.489 0.000 3.261 115 W HA 0.518 5.179 4.660 0.000 0.000 0.321 115 W C -2.072 174.746 176.519 0.498 0.000 1.076 115 W CA -1.243 56.377 57.345 0.459 0.000 1.261 115 W CB 1.885 31.549 29.460 0.339 0.000 1.166 115 W HN 0.909 nan 8.180 nan 0.000 0.395 116 K N 4.147 124.985 120.400 0.730 0.000 2.527 116 K HA 0.603 4.923 4.320 0.000 0.000 0.260 116 K C -1.878 174.874 176.600 0.253 0.000 0.937 116 K CA -0.474 56.116 56.287 0.506 0.000 0.826 116 K CB 2.255 34.948 32.500 0.322 0.000 1.359 116 K HN 0.152 nan 8.250 nan 0.000 0.434 117 Y N 1.135 121.630 120.300 0.324 0.000 2.524 117 Y HA 0.477 5.027 4.550 0.000 0.000 0.344 117 Y C -1.030 174.914 175.900 0.074 0.000 1.012 117 Y CA -0.554 57.766 58.100 0.367 0.000 1.068 117 Y CB 1.625 40.385 38.460 0.499 0.000 1.249 117 Y HN 0.374 nan 8.280 nan 0.000 0.468 118 Y N 1.159 121.801 120.300 0.570 0.000 2.406 118 Y HA 0.398 4.948 4.550 0.000 0.000 0.340 118 Y C -1.250 174.889 175.900 0.398 0.000 0.975 118 Y CA -1.440 56.925 58.100 0.441 0.000 1.056 118 Y CB 1.426 40.068 38.460 0.304 0.000 1.210 118 Y HN 0.519 nan 8.280 nan 0.000 0.448 119 Y N 3.504 124.010 120.300 0.343 0.000 2.328 119 Y HA 0.408 4.958 4.550 0.000 0.000 0.337 119 Y C -0.032 175.979 175.900 0.186 0.000 0.966 119 Y CA -1.545 56.655 58.100 0.166 0.000 1.136 119 Y CB 0.890 39.361 38.460 0.018 0.000 1.170 119 Y HN 0.782 nan 8.280 nan 0.000 0.470 120 D N 4.608 124.804 120.400 -0.341 0.000 2.751 120 D HA -0.199 4.441 4.640 0.000 0.000 0.233 120 D C 1.246 177.521 176.300 -0.042 0.000 1.149 120 D CA 1.989 55.827 54.000 -0.270 0.000 0.682 120 D CB -1.157 39.365 40.800 -0.464 0.000 1.068 120 D HN 1.229 nan 8.370 nan 0.000 0.429 121 G N -1.554 107.292 108.800 0.076 0.000 2.234 121 G HA2 -0.389 3.571 3.960 0.000 0.000 0.260 121 G HA3 -0.389 3.571 3.960 0.000 0.000 0.260 121 G C 0.380 175.402 174.900 0.204 0.000 0.987 121 G CA 0.821 45.988 45.100 0.112 0.000 0.625 121 G HN 0.467 nan 8.290 nan 0.000 0.532 122 K N 1.514 122.058 120.400 0.241 0.000 2.110 122 K HA 0.561 4.882 4.320 0.000 0.000 0.263 122 K C -0.256 176.569 176.600 0.375 0.000 0.975 122 K CA -0.787 55.662 56.287 0.270 0.000 0.895 122 K CB 0.771 33.402 32.500 0.218 0.000 1.060 122 K HN 0.104 nan 8.250 nan 0.000 0.448 123 D N 1.354 121.917 120.400 0.272 0.000 2.493 123 D HA -0.085 4.555 4.640 0.000 0.000 0.240 123 D C 0.059 176.589 176.300 0.383 0.000 1.142 123 D CA 0.475 54.582 54.000 0.178 0.000 0.872 123 D CB 0.264 40.964 40.800 -0.168 0.000 1.173 123 D HN 0.491 nan 8.370 nan 0.000 0.467 124 Y N 2.850 123.336 120.300 0.309 0.000 2.447 124 Y HA 0.398 4.949 4.550 0.000 0.000 0.286 124 Y C 0.261 176.322 175.900 0.268 0.000 1.153 124 Y CA 0.160 58.437 58.100 0.295 0.000 1.241 124 Y CB 0.712 39.318 38.460 0.243 0.000 1.284 124 Y HN 0.433 nan 8.280 nan 0.000 0.520 125 I N 0.748 121.511 120.570 0.323 0.000 2.882 125 I HA 0.254 4.424 4.170 0.000 0.000 0.298 125 I C -2.033 174.389 176.117 0.508 0.000 1.462 125 I CA -0.644 60.715 61.300 0.099 0.000 1.000 125 I CB 2.150 40.080 38.000 -0.117 0.000 1.340 125 I HN 0.349 nan 8.210 nan 0.000 0.462 126 E N 5.003 125.469 120.200 0.444 0.000 2.390 126 E HA 0.363 4.713 4.350 0.000 0.000 0.277 126 E C -2.001 174.799 176.600 0.332 0.000 0.939 126 E CA -0.748 55.991 56.400 0.564 0.000 0.769 126 E CB 2.472 32.480 29.700 0.514 0.000 1.251 126 E HN 0.348 nan 8.360 nan 0.000 0.450 127 F N 2.619 122.469 119.950 -0.166 0.000 2.408 127 F HA 0.383 4.910 4.527 0.001 0.000 0.344 127 F C -0.405 175.246 175.800 -0.249 0.000 1.112 127 F CA -0.801 56.773 58.000 -0.710 0.000 1.096 127 F CB 1.300 39.475 39.000 -1.375 0.000 1.129 127 F HN 0.520 nan 8.300 nan 0.000 0.486 128 N N 6.082 124.255 118.700 -0.879 0.000 2.558 128 N HA 0.097 4.837 4.740 0.000 0.000 0.242 128 N C 0.521 175.461 175.510 -0.951 0.000 0.979 128 N CA -0.315 52.387 53.050 -0.580 0.000 0.931 128 N CB 1.005 39.290 38.487 -0.337 0.000 1.122 128 N HN 0.846 nan 8.380 nan 0.000 0.508 129 K N 1.842 121.864 120.400 -0.629 0.000 2.442 129 K HA -0.080 4.241 4.320 0.000 0.000 0.198 129 K C 1.033 177.513 176.600 -0.200 0.000 1.042 129 K CA 0.905 56.970 56.287 -0.370 0.000 0.958 129 K CB 0.324 32.885 32.500 0.103 0.000 0.766 129 K HN 0.491 nan 8.250 nan 0.000 0.474 130 E N 1.346 121.435 120.200 -0.185 0.000 2.216 130 E HA -0.069 4.281 4.350 0.000 0.000 0.192 130 E C 1.839 178.369 176.600 -0.118 0.000 0.988 130 E CA 0.421 56.758 56.400 -0.104 0.000 0.834 130 E CB 0.015 29.672 29.700 -0.071 0.000 0.772 130 E HN 0.402 nan 8.360 nan 0.000 0.479 131 I N 1.739 122.195 120.570 -0.190 0.000 2.113 131 I HA -0.090 4.080 4.170 0.000 0.000 0.238 131 I C -0.949 175.106 176.117 -0.103 0.000 1.070 131 I CA 0.423 61.633 61.300 -0.150 0.000 1.332 131 I CB -1.131 36.756 38.000 -0.188 0.000 1.044 131 I HN 0.166 nan 8.210 nan 0.000 0.402 132 P HA 0.562 nan 4.420 nan 0.000 0.296 132 P C -1.180 175.967 177.300 -0.256 0.000 1.301 132 P CA -0.061 62.883 63.100 -0.259 0.000 0.862 132 P CB 2.505 34.186 31.700 -0.033 0.000 1.046 133 A N 1.779 124.242 122.820 -0.594 0.000 2.549 133 A HA 0.484 4.804 4.320 0.000 0.000 0.291 133 A C -2.008 175.324 177.584 -0.420 0.000 1.034 133 A CA -0.897 50.985 52.037 -0.259 0.000 0.655 133 A CB 0.154 19.100 19.000 -0.091 0.000 1.299 133 A HN 0.427 nan 8.150 nan 0.000 0.427 134 W N 0.219 121.561 121.300 0.071 0.000 2.237 134 W HA 0.528 5.189 4.660 0.000 0.000 0.335 134 W C -0.092 176.344 176.519 -0.139 0.000 1.230 134 W CA -0.012 57.365 57.345 0.053 0.000 1.253 134 W CB 1.427 30.953 29.460 0.110 0.000 1.129 134 W HN 0.426 nan 8.180 nan 0.000 0.590 135 V N 4.992 124.896 119.914 -0.016 0.000 2.407 135 V HA 0.330 4.450 4.120 0.000 0.000 0.291 135 V C -1.943 173.777 176.094 -0.624 0.000 1.018 135 V CA -2.163 59.953 62.300 -0.307 0.000 0.842 135 V CB 1.340 32.954 31.823 -0.349 0.000 0.996 135 V HN 0.283 nan 8.190 nan 0.000 0.426 136 P HA 0.413 nan 4.420 nan 0.000 0.288 136 P C -0.503 176.414 177.300 -0.638 0.000 1.267 136 P CA -0.190 62.552 63.100 -0.596 0.000 0.815 136 P CB 1.615 33.072 31.700 -0.405 0.000 0.989 137 F N -0.571 119.272 119.950 -0.179 0.000 2.711 137 F HA 0.240 4.767 4.527 0.000 0.000 0.296 137 F C 1.112 176.860 175.800 -0.086 0.000 1.096 137 F CA 0.162 58.110 58.000 -0.086 0.000 1.280 137 F CB 0.216 39.204 39.000 -0.020 0.000 1.060 137 F HN 0.212 nan 8.300 nan 0.000 0.608 138 D N 1.898 122.274 120.400 -0.041 0.000 2.198 138 D HA 0.182 4.822 4.640 0.000 0.000 0.247 138 D C -1.846 174.370 176.300 -0.140 0.000 1.010 138 D CA -2.063 51.937 54.000 -0.001 0.000 0.880 138 D CB 2.670 43.537 40.800 0.111 0.000 1.209 138 D HN -0.157 nan 8.370 nan 0.000 0.451 139 P HA -0.135 nan 4.420 nan 0.000 0.216 139 P C 1.006 178.033 177.300 -0.455 0.000 1.150 139 P CA 1.006 64.007 63.100 -0.164 0.000 0.837 139 P CB 0.121 31.816 31.700 -0.009 0.000 0.786 140 A N 0.372 122.864 122.820 -0.547 0.000 2.067 140 A HA 0.049 4.369 4.320 0.000 0.000 0.219 140 A C 2.401 179.655 177.584 -0.551 0.000 1.158 140 A CA 1.546 53.086 52.037 -0.829 0.000 0.661 140 A CB -1.317 17.332 19.000 -0.584 0.000 0.801 140 A HN 0.225 nan 8.150 nan 0.000 0.452 141 A N -0.582 121.830 122.820 -0.680 0.000 2.070 141 A HA -0.168 4.152 4.320 0.000 0.000 0.220 141 A C 2.007 179.222 177.584 -0.616 0.000 1.159 141 A CA 1.417 52.882 52.037 -0.953 0.000 0.656 141 A CB -0.436 17.807 19.000 -1.262 0.000 0.800 141 A HN 0.673 nan 8.150 nan 0.000 0.453 142 Q N -0.598 118.916 119.800 -0.477 0.000 2.119 142 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 142 Q C 1.809 177.602 176.000 -0.344 0.000 0.972 142 Q CA 1.167 56.758 55.803 -0.352 0.000 0.847 142 Q CB -0.206 28.367 28.738 -0.275 0.000 0.903 142 Q HN 0.614 nan 8.270 nan 0.000 0.433 143 I N 0.301 120.634 120.570 -0.394 0.000 2.233 143 I HA -0.176 3.994 4.170 0.000 0.000 0.243 143 I C 2.143 178.012 176.117 -0.414 0.000 1.093 143 I CA 1.347 62.442 61.300 -0.341 0.000 1.380 143 I CB -1.426 36.374 38.000 -0.334 0.000 1.067 143 I HN 0.182 nan 8.210 nan 0.000 0.413 144 T N 1.131 115.347 114.554 -0.564 0.000 2.684 144 T HA -0.247 4.104 4.350 0.000 0.000 0.267 144 T C 1.961 176.073 174.700 -0.979 0.000 1.036 144 T CA 1.817 63.373 62.100 -0.908 0.000 1.148 144 T CB -0.214 68.016 68.868 -1.064 0.000 0.863 144 T HN 0.295 nan 8.240 nan 0.000 0.436 145 K N 0.669 120.660 120.400 -0.682 0.000 2.044 145 K HA -0.250 4.071 4.320 0.000 0.000 0.210 145 K C 2.505 178.986 176.600 -0.199 0.000 1.049 145 K CA 1.694 57.749 56.287 -0.387 0.000 0.927 145 K CB -0.171 32.194 32.500 -0.226 0.000 0.713 145 K HN 0.131 nan 8.250 nan 0.000 0.443 146 Q N 0.899 120.578 119.800 -0.202 0.000 2.112 146 Q HA -0.160 4.180 4.340 0.000 0.000 0.206 146 Q C 1.692 177.663 176.000 -0.048 0.000 0.987 146 Q CA 2.097 57.839 55.803 -0.102 0.000 0.858 146 Q CB 0.099 28.765 28.738 -0.119 0.000 0.905 146 Q HN 0.297 nan 8.270 nan 0.000 0.420 147 K N -1.382 118.944 120.400 -0.124 0.000 2.097 147 K HA -0.123 4.197 4.320 0.000 0.000 0.205 147 K C 1.467 178.184 176.600 0.195 0.000 1.050 147 K CA 1.093 57.375 56.287 -0.009 0.000 0.938 147 K CB -0.127 32.310 32.500 -0.104 0.000 0.718 147 K HN 0.315 nan 8.250 nan 0.000 0.442 148 W N 1.713 122.921 121.300 -0.153 0.000 3.077 148 W HA 0.007 4.668 4.660 0.000 0.000 0.245 148 W C 0.357 176.982 176.519 0.178 0.000 1.316 148 W CA 0.419 57.661 57.345 -0.172 0.000 1.537 148 W CB -0.164 28.943 29.460 -0.589 0.000 1.131 148 W HN 0.156 nan 8.180 nan 0.000 0.695 149 E N -1.176 119.267 120.200 0.405 0.000 2.876 149 E HA 0.253 4.603 4.350 0.000 0.000 0.208 149 E C 1.675 178.379 176.600 0.173 0.000 0.981 149 E CA 0.045 56.647 56.400 0.337 0.000 1.174 149 E CB 0.498 30.351 29.700 0.255 0.000 1.047 149 E HN -0.030 nan 8.360 nan 0.000 0.477 150 A N 1.095 124.049 122.820 0.224 0.000 1.972 150 A HA -0.109 4.211 4.320 0.000 0.000 0.219 150 A C 1.015 178.497 177.584 -0.170 0.000 1.169 150 A CA 1.208 53.278 52.037 0.056 0.000 0.635 150 A CB 0.166 19.268 19.000 0.171 0.000 0.810 150 A HN 0.044 nan 8.150 nan 0.000 0.446 151 E N -1.832 118.029 120.200 -0.565 0.000 2.238 151 E HA 0.342 4.692 4.350 0.000 0.000 0.267 151 E C -2.194 174.134 176.600 -0.454 0.000 0.887 151 E CA -2.297 53.736 56.400 -0.611 0.000 0.769 151 E CB 1.272 30.421 29.700 -0.918 0.000 1.187 151 E HN -0.093 nan 8.360 nan 0.000 0.416 152 P HA -0.193 nan 4.420 nan 0.000 0.217 152 P C 1.460 178.726 177.300 -0.057 0.000 1.151 152 P CA 1.357 64.399 63.100 -0.097 0.000 0.849 152 P CB 0.154 31.815 31.700 -0.066 0.000 0.787 153 V N -4.803 115.052 119.914 -0.099 0.000 2.759 153 V HA -0.248 3.872 4.120 0.000 0.000 0.256 153 V C 1.954 178.145 176.094 0.161 0.000 1.080 153 V CA 1.467 63.778 62.300 0.019 0.000 1.101 153 V CB -1.988 29.854 31.823 0.032 0.000 0.698 153 V HN -0.004 nan 8.190 nan 0.000 0.477 154 Y N 2.323 122.652 120.300 0.048 0.000 2.114 154 Y HA -0.164 4.386 4.550 0.000 0.000 0.282 154 Y C 2.931 178.870 175.900 0.065 0.000 1.165 154 Y CA 1.669 59.798 58.100 0.049 0.000 1.148 154 Y CB -1.553 36.950 38.460 0.073 0.000 0.972 154 Y HN 0.387 nan 8.280 nan 0.000 0.504 155 V N -1.548 118.535 119.914 0.283 0.000 2.626 155 V HA -0.221 3.899 4.120 0.000 0.000 0.252 155 V C 1.825 178.034 176.094 0.190 0.000 1.067 155 V CA 1.597 64.049 62.300 0.253 0.000 1.081 155 V CB -0.914 31.090 31.823 0.300 0.000 0.686 155 V HN 0.353 nan 8.190 nan 0.000 0.468 156 Q N 0.395 120.285 119.800 0.150 0.000 2.079 156 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 156 Q C 2.525 178.588 176.000 0.105 0.000 0.974 156 Q CA 1.822 57.696 55.803 0.119 0.000 0.840 156 Q CB -0.221 28.568 28.738 0.086 0.000 0.898 156 Q HN 0.619 nan 8.270 nan 0.000 0.430 157 R N 0.342 120.903 120.500 0.102 0.000 2.081 157 R HA -0.096 4.245 4.340 0.000 0.000 0.235 157 R C 2.315 178.665 176.300 0.082 0.000 1.131 157 R CA 1.186 57.338 56.100 0.088 0.000 0.960 157 R CB -0.366 29.985 30.300 0.085 0.000 0.856 157 R HN 0.205 nan 8.270 nan 0.000 0.436 158 A N 1.475 124.280 122.820 -0.026 0.000 1.902 158 A HA -0.222 4.098 4.320 0.000 0.000 0.217 158 A C 2.066 179.605 177.584 -0.074 0.000 1.181 158 A CA 1.569 53.483 52.037 -0.204 0.000 0.623 158 A CB -0.396 17.918 19.000 -1.144 0.000 0.818 158 A HN 0.243 nan 8.150 nan 0.000 0.443 159 K N -0.323 120.113 120.400 0.060 0.000 2.057 159 K HA -0.069 4.252 4.320 0.000 0.000 0.207 159 K C 2.112 178.813 176.600 0.168 0.000 1.049 159 K CA 1.220 57.679 56.287 0.286 0.000 0.931 159 K CB -0.329 32.344 32.500 0.289 0.000 0.714 159 K HN 0.349 nan 8.250 nan 0.000 0.440 160 A N 0.347 123.240 122.820 0.122 0.000 1.972 160 A HA -0.185 4.135 4.320 0.000 0.000 0.219 160 A C 2.019 179.636 177.584 0.055 0.000 1.169 160 A CA 1.301 53.384 52.037 0.076 0.000 0.635 160 A CB -0.805 18.235 19.000 0.067 0.000 0.810 160 A HN 0.599 nan 8.150 nan 0.000 0.446 161 Y N 0.548 120.847 120.300 -0.002 0.000 2.145 161 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 161 Y C 1.918 177.777 175.900 -0.068 0.000 1.145 161 Y CA 1.884 59.944 58.100 -0.066 0.000 1.148 161 Y CB -0.294 38.090 38.460 -0.127 0.000 0.981 161 Y HN 0.201 nan 8.280 nan 0.000 0.507 162 L N -0.272 120.906 121.223 -0.076 0.000 2.156 162 L HA -0.144 4.196 4.340 0.000 0.000 0.208 162 L C 2.088 178.885 176.870 -0.121 0.000 1.095 162 L CA 1.660 56.425 54.840 -0.125 0.000 0.770 162 L CB -0.393 41.761 42.059 0.157 0.000 0.914 162 L HN 0.301 nan 8.230 nan 0.000 0.439 163 E N -0.848 119.324 120.200 -0.047 0.000 2.307 163 E HA -0.055 4.296 4.350 0.000 0.000 0.195 163 E C 1.512 178.072 176.600 -0.067 0.000 0.975 163 E CA 0.386 56.765 56.400 -0.034 0.000 0.878 163 E CB 0.478 30.189 29.700 0.019 0.000 0.845 163 E HN 0.524 nan 8.360 nan 0.000 0.488 164 E N 0.291 120.436 120.200 -0.092 0.000 2.419 164 E HA 0.034 4.384 4.350 0.000 0.000 0.197 164 E C 1.692 178.206 176.600 -0.145 0.000 0.920 164 E CA -0.035 56.311 56.400 -0.090 0.000 1.085 164 E CB 0.149 29.821 29.700 -0.047 0.000 1.084 164 E HN 0.039 nan 8.360 nan 0.000 0.490 165 E N 1.026 121.117 120.200 -0.181 0.000 2.017 165 E HA -0.190 4.160 4.350 0.000 0.000 0.193 165 E C 2.207 178.602 176.600 -0.343 0.000 0.997 165 E CA 1.257 57.528 56.400 -0.215 0.000 0.804 165 E CB -0.255 29.371 29.700 -0.124 0.000 0.757 165 E HN 0.167 nan 8.360 nan 0.000 0.448 166 C N 1.376 120.302 119.300 -0.622 0.000 2.413 166 C HA -0.079 4.381 4.460 0.000 0.000 0.277 166 C C -0.411 174.392 174.990 -0.311 0.000 1.228 166 C CA 1.243 59.922 59.018 -0.565 0.000 1.731 166 C CB -1.182 26.091 27.740 -0.777 0.000 2.042 166 C HN 0.350 nan 8.230 nan 0.000 0.468 167 P HA -0.045 nan 4.420 nan 0.000 0.220 167 P C 1.311 178.518 177.300 -0.156 0.000 1.148 167 P CA 2.551 65.555 63.100 -0.160 0.000 0.803 167 P CB -0.244 31.389 31.700 -0.113 0.000 0.782 168 A N -0.205 122.512 122.820 -0.171 0.000 1.929 168 A HA -0.087 4.233 4.320 0.000 0.000 0.216 168 A C 2.315 179.770 177.584 -0.215 0.000 1.176 168 A CA 1.980 53.925 52.037 -0.153 0.000 0.628 168 A CB -1.745 17.178 19.000 -0.130 0.000 0.816 168 A HN 0.158 nan 8.150 nan 0.000 0.444 169 T N 0.164 114.541 114.554 -0.296 0.000 2.821 169 T HA -0.103 4.247 4.350 0.000 0.000 0.267 169 T C 1.833 176.157 174.700 -0.625 0.000 1.046 169 T CA 1.445 63.241 62.100 -0.507 0.000 1.139 169 T CB -0.315 68.252 68.868 -0.501 0.000 0.871 169 T HN 0.334 nan 8.240 nan 0.000 0.454 170 L N 1.454 122.455 121.223 -0.371 0.000 2.017 170 L HA 0.022 4.362 4.340 0.000 0.000 0.208 170 L C 2.395 179.175 176.870 -0.150 0.000 1.073 170 L CA 1.707 56.406 54.840 -0.235 0.000 0.745 170 L CB -0.521 41.469 42.059 -0.116 0.000 0.894 170 L HN 0.042 nan 8.230 nan 0.000 0.432 171 R N -0.342 120.080 120.500 -0.131 0.000 2.081 171 R HA -0.199 4.141 4.340 0.000 0.000 0.235 171 R C 2.382 178.657 176.300 -0.042 0.000 1.131 171 R CA 1.748 57.798 56.100 -0.082 0.000 0.960 171 R CB -0.391 29.869 30.300 -0.067 0.000 0.856 171 R HN 0.424 nan 8.270 nan 0.000 0.436 172 K N 0.068 120.428 120.400 -0.067 0.000 2.002 172 K HA -0.184 4.136 4.320 0.000 0.000 0.209 172 K C 1.850 178.570 176.600 0.201 0.000 1.048 172 K CA 1.455 57.764 56.287 0.037 0.000 0.930 172 K CB -0.137 32.324 32.500 -0.065 0.000 0.714 172 K HN 0.083 nan 8.250 nan 0.000 0.438 173 Y N 1.366 121.622 120.300 -0.074 0.000 2.256 173 Y HA -0.176 4.375 4.550 0.000 0.000 0.288 173 Y C 2.111 178.033 175.900 0.038 0.000 1.155 173 Y CA 0.727 58.776 58.100 -0.084 0.000 1.203 173 Y CB -0.655 37.645 38.460 -0.266 0.000 0.980 173 Y HN 0.091 nan 8.280 nan 0.000 0.530 174 L N -0.387 120.912 121.223 0.127 0.000 2.201 174 L HA -0.217 4.123 4.340 0.000 0.000 0.212 174 L C 2.220 179.113 176.870 0.038 0.000 1.105 174 L CA 1.250 56.086 54.840 -0.007 0.000 0.775 174 L CB -0.414 41.519 42.059 -0.210 0.000 0.913 174 L HN 0.137 nan 8.230 nan 0.000 0.440 175 K N -0.818 119.653 120.400 0.119 0.000 2.217 175 K HA -0.129 4.191 4.320 0.000 0.000 0.202 175 K C 1.322 177.927 176.600 0.010 0.000 1.051 175 K CA 1.153 57.471 56.287 0.052 0.000 0.952 175 K CB 0.082 32.612 32.500 0.050 0.000 0.736 175 K HN 0.258 nan 8.250 nan 0.000 0.453 176 Y N -0.813 119.511 120.300 0.040 0.000 2.467 176 Y HA 0.154 4.705 4.550 0.000 0.000 0.250 176 Y C 1.331 177.261 175.900 0.049 0.000 1.155 176 Y CA -0.047 58.081 58.100 0.046 0.000 1.249 176 Y CB 0.924 39.427 38.460 0.072 0.000 1.146 176 Y HN -0.140 nan 8.280 nan 0.000 0.524 177 S N -0.951 114.876 115.700 0.212 0.000 2.578 177 S HA 0.083 4.554 4.470 0.000 0.000 0.231 177 S C 1.593 176.222 174.600 0.049 0.000 0.994 177 S CA -0.260 58.028 58.200 0.148 0.000 0.956 177 S CB 0.223 63.633 63.200 0.351 0.000 0.870 177 S HN 0.293 nan 8.310 nan 0.000 0.494 178 K N 2.428 122.843 120.400 0.024 0.000 2.044 178 K HA -0.050 4.270 4.320 0.000 0.000 0.210 178 K C 1.017 177.623 176.600 0.008 0.000 1.049 178 K CA 1.192 57.488 56.287 0.015 0.000 0.927 178 K CB -0.144 32.353 32.500 -0.005 0.000 0.713 178 K HN 0.235 nan 8.250 nan 0.000 0.443 179 N N 0.547 119.228 118.700 -0.032 0.000 2.575 179 N HA -0.016 4.724 4.740 0.000 0.000 0.192 179 N C 1.257 176.699 175.510 -0.113 0.000 1.200 179 N CA 0.801 53.819 53.050 -0.054 0.000 0.897 179 N CB 0.210 38.657 38.487 -0.066 0.000 0.990 179 N HN 0.304 nan 8.380 nan 0.000 0.449 180 I N -0.801 119.685 120.570 -0.139 0.000 3.518 180 I HA 0.019 4.189 4.170 0.000 0.000 0.260 180 I C 1.624 177.651 176.117 -0.151 0.000 1.148 180 I CA 0.166 61.300 61.300 -0.275 0.000 1.440 180 I CB 0.160 37.831 38.000 -0.549 0.000 1.485 180 I HN -0.080 nan 8.210 nan 0.000 0.456 181 L N 0.676 121.940 121.223 0.068 0.000 2.270 181 L HA -0.026 4.314 4.340 0.000 0.000 0.210 181 L C 1.020 178.124 176.870 0.389 0.000 1.104 181 L CA 0.870 55.892 54.840 0.303 0.000 0.804 181 L CB -0.290 42.020 42.059 0.419 0.000 0.937 181 L HN 0.227 nan 8.230 nan 0.000 0.450 182 D N -0.113 120.446 120.400 0.266 0.000 2.349 182 D HA 0.071 4.712 4.640 0.000 0.000 0.214 182 D C 0.633 177.062 176.300 0.215 0.000 1.063 182 D CA 0.035 54.184 54.000 0.248 0.000 0.847 182 D CB 0.188 41.103 40.800 0.191 0.000 0.933 182 D HN 0.163 nan 8.370 nan 0.000 0.513 183 R N 0.816 121.453 120.500 0.228 0.000 2.756 183 R HA 0.101 4.441 4.340 0.000 0.000 0.264 183 R C 0.539 177.018 176.300 0.297 0.000 1.026 183 R CA 0.482 56.711 56.100 0.215 0.000 1.121 183 R CB 0.447 30.841 30.300 0.158 0.000 0.999 183 R HN -0.144 nan 8.270 nan 0.000 0.449 184 Q N 1.957 121.889 119.800 0.220 0.000 3.122 184 Q HA 0.146 4.486 4.340 0.000 0.000 0.282 184 Q C -1.423 174.709 176.000 0.221 0.000 0.947 184 Q CA -0.290 55.646 55.803 0.222 0.000 0.812 184 Q CB 1.202 30.021 28.738 0.134 0.000 1.333 184 Q HN 0.493 nan 8.270 nan 0.000 0.430 185 D N 3.498 124.059 120.400 0.269 0.000 2.336 185 D HA 0.167 4.807 4.640 0.000 0.000 0.249 185 D C -2.067 174.321 176.300 0.147 0.000 1.213 185 D CA -1.324 52.788 54.000 0.187 0.000 0.870 185 D CB 1.066 41.977 40.800 0.185 0.000 1.076 185 D HN 0.154 nan 8.370 nan 0.000 0.483 186 P HA 0.131 nan 4.420 nan 0.000 0.269 186 P C -2.585 174.675 177.300 -0.067 0.000 1.209 186 P CA -1.196 61.902 63.100 -0.003 0.000 0.776 186 P CB 0.298 32.002 31.700 0.007 0.000 0.876 187 P HA 0.157 nan 4.420 nan 0.000 0.282 187 P C -0.459 176.717 177.300 -0.207 0.000 1.249 187 P CA -0.185 62.827 63.100 -0.145 0.000 0.806 187 P CB 0.808 32.316 31.700 -0.320 0.000 0.984 188 S N 0.693 116.165 115.700 -0.380 0.000 2.578 188 S HA 0.499 4.969 4.470 0.000 0.000 0.283 188 S C 0.197 174.601 174.600 -0.327 0.000 1.195 188 S CA -0.575 57.341 58.200 -0.473 0.000 1.050 188 S CB 0.956 63.604 63.200 -0.920 0.000 1.012 188 S HN 0.456 nan 8.310 nan 0.000 0.511 189 V N 0.394 120.270 119.914 -0.063 0.000 2.823 189 V HA 0.948 5.068 4.120 0.000 0.000 0.312 189 V C -1.052 175.158 176.094 0.194 0.000 1.072 189 V CA -0.688 61.666 62.300 0.090 0.000 0.937 189 V CB 1.729 33.541 31.823 -0.019 0.000 1.013 189 V HN 0.541 nan 8.190 nan 0.000 0.430 190 V N 3.950 123.999 119.914 0.225 0.000 2.610 190 V HA 0.442 4.562 4.120 0.000 0.000 0.298 190 V C -0.322 175.864 176.094 0.153 0.000 1.067 190 V CA -0.433 61.979 62.300 0.187 0.000 0.894 190 V CB 1.729 33.665 31.823 0.189 0.000 1.015 190 V HN 0.864 nan 8.190 nan 0.000 0.432 191 V N 3.726 123.741 119.914 0.169 0.000 2.481 191 V HA 0.747 4.867 4.120 0.000 0.000 0.286 191 V C 0.299 176.556 176.094 0.272 0.000 1.042 191 V CA 0.112 62.557 62.300 0.243 0.000 0.928 191 V CB 1.833 33.859 31.823 0.338 0.000 0.986 191 V HN 0.965 nan 8.190 nan 0.000 0.462 192 T N 2.920 117.606 114.554 0.221 0.000 2.883 192 T HA 0.662 5.012 4.350 0.000 0.000 0.301 192 T C -0.717 173.988 174.700 0.008 0.000 1.158 192 T CA -0.190 62.005 62.100 0.157 0.000 1.007 192 T CB 1.816 70.751 68.868 0.111 0.000 1.186 192 T HN 0.947 nan 8.240 nan 0.000 0.499 193 S N 2.428 118.128 115.700 0.001 0.000 2.599 193 S HA 0.754 5.224 4.470 0.000 0.000 0.294 193 S C -1.374 173.227 174.600 0.002 0.000 1.094 193 S CA -0.718 57.387 58.200 -0.159 0.000 0.931 193 S CB 1.898 64.891 63.200 -0.347 0.000 1.093 193 S HN 0.872 nan 8.310 nan 0.000 0.488 194 H N 0.722 119.717 119.070 -0.126 0.000 2.954 194 H HA 0.494 5.050 4.556 0.000 0.000 0.361 194 H C -1.782 173.497 175.328 -0.082 0.000 1.122 194 H CA -0.218 55.787 56.048 -0.072 0.000 1.217 194 H CB 2.262 31.985 29.762 -0.064 0.000 1.776 194 H HN 0.748 nan 8.280 nan 0.000 0.533 195 Q N 2.782 122.550 119.800 -0.054 0.000 2.348 195 Q HA 0.627 4.968 4.340 0.000 0.000 0.265 195 Q C -1.408 174.677 176.000 0.142 0.000 0.998 195 Q CA -0.676 55.150 55.803 0.037 0.000 0.831 195 Q CB 1.365 30.074 28.738 -0.048 0.000 1.251 195 Q HN 0.687 nan 8.270 nan 0.000 0.456 196 A N 5.916 128.830 122.820 0.157 0.000 2.328 196 A HA 0.583 4.903 4.320 0.000 0.000 0.284 196 A C -2.192 175.424 177.584 0.053 0.000 1.160 196 A CA -1.569 50.542 52.037 0.122 0.000 0.818 196 A CB 0.023 19.055 19.000 0.054 0.000 1.087 196 A HN 0.747 nan 8.150 nan 0.000 0.504 197 P HA 0.094 nan 4.420 nan 0.000 0.258 197 P C 0.901 178.209 177.300 0.012 0.000 1.214 197 P CA 1.670 64.783 63.100 0.021 0.000 0.872 197 P CB 0.129 31.840 31.700 0.019 0.000 0.890 198 G N 2.864 111.669 108.800 0.007 0.000 2.238 198 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 198 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 198 G C -0.055 174.845 174.900 0.000 0.000 0.996 198 G CA -0.336 44.766 45.100 0.003 0.000 0.632 198 G HN 0.529 nan 8.290 nan 0.000 0.503 199 E N 0.716 120.917 120.200 0.002 0.000 2.232 199 E HA 0.564 4.914 4.350 0.000 0.000 0.265 199 E C 0.132 176.726 176.600 -0.012 0.000 1.001 199 E CA -0.897 55.500 56.400 -0.006 0.000 0.870 199 E CB 1.226 30.922 29.700 -0.006 0.000 1.175 199 E HN 0.280 nan 8.360 nan 0.000 0.407 200 K N 1.039 121.423 120.400 -0.026 0.000 2.187 200 K HA 0.064 4.384 4.320 0.000 0.000 0.247 200 K C 0.185 176.749 176.600 -0.061 0.000 1.019 200 K CA -0.052 56.209 56.287 -0.044 0.000 0.893 200 K CB 0.385 32.851 32.500 -0.057 0.000 1.025 200 K HN 0.268 nan 8.250 nan 0.000 0.500 201 K N 1.718 122.060 120.400 -0.096 0.000 2.218 201 K HA 0.077 4.398 4.320 0.000 0.000 0.276 201 K C -0.886 175.576 176.600 -0.229 0.000 1.022 201 K CA -0.049 56.154 56.287 -0.140 0.000 0.946 201 K CB 0.592 32.993 32.500 -0.165 0.000 1.000 201 K HN 0.331 nan 8.250 nan 0.000 0.468 202 K N 4.569 124.835 120.400 -0.223 0.000 2.376 202 K HA 0.362 4.682 4.320 0.000 0.000 0.257 202 K C -0.887 175.483 176.600 -0.383 0.000 0.939 202 K CA -0.594 55.529 56.287 -0.273 0.000 0.809 202 K CB 1.566 33.979 32.500 -0.145 0.000 1.121 202 K HN 0.429 nan 8.250 nan 0.000 0.425 203 L N 3.254 124.134 121.223 -0.572 0.000 2.272 203 L HA 0.414 4.754 4.340 0.000 0.000 0.289 203 L C -0.142 176.627 176.870 -0.169 0.000 1.032 203 L CA -0.619 53.821 54.840 -0.668 0.000 0.810 203 L CB 0.993 42.228 42.059 -1.373 0.000 1.205 203 L HN 0.501 nan 8.230 nan 0.000 0.422 204 K N 3.369 123.846 120.400 0.128 0.000 2.307 204 K HA 0.395 4.715 4.320 0.000 0.000 0.263 204 K C -1.356 175.511 176.600 0.445 0.000 0.973 204 K CA -0.484 56.003 56.287 0.334 0.000 0.846 204 K CB 1.814 34.404 32.500 0.149 0.000 1.100 204 K HN 0.663 nan 8.250 nan 0.000 0.438 205 c N 6.548 125.415 118.600 0.444 0.000 2.264 205 c HA 0.574 5.145 4.570 0.000 0.000 0.324 205 c C -0.988 173.204 174.090 0.170 0.000 1.267 205 c CA -0.847 55.539 56.329 0.095 0.000 1.618 205 c CB -0.341 41.889 42.510 -0.467 0.000 2.278 205 c HN 0.830 nan 8.230 nan 0.000 0.499 206 L N 6.624 127.958 121.223 0.186 0.000 2.325 206 L HA 0.799 5.139 4.340 0.000 0.000 0.281 206 L C -0.018 177.052 176.870 0.333 0.000 1.004 206 L CA 0.011 55.027 54.840 0.292 0.000 0.823 206 L CB 1.437 43.638 42.059 0.236 0.000 1.236 206 L HN 0.826 nan 8.230 nan 0.000 0.415 207 A N 4.967 128.005 122.820 0.363 0.000 2.288 207 A HA 0.731 5.051 4.320 0.000 0.000 0.320 207 A C -1.434 176.538 177.584 0.647 0.000 1.217 207 A CA -0.362 51.870 52.037 0.325 0.000 0.840 207 A CB 0.395 19.419 19.000 0.040 0.000 1.179 207 A HN 0.774 nan 8.150 nan 0.000 0.504 208 Y N -1.193 119.333 120.300 0.377 0.000 2.669 208 Y HA 0.673 5.224 4.550 0.000 0.000 0.335 208 Y C -0.165 175.907 175.900 0.286 0.000 1.116 208 Y CA -1.611 56.693 58.100 0.340 0.000 1.081 208 Y CB 0.707 39.291 38.460 0.207 0.000 1.297 208 Y HN 0.593 nan 8.280 nan 0.000 0.484 209 D N -0.120 120.410 120.400 0.217 0.000 2.945 209 D HA -0.219 4.421 4.640 0.000 0.000 0.225 209 D C -0.790 175.572 176.300 0.104 0.000 1.158 209 D CA 1.556 55.612 54.000 0.093 0.000 0.805 209 D CB -1.575 39.230 40.800 0.010 0.000 1.098 209 D HN 0.594 nan 8.370 nan 0.000 0.426 210 F N -1.185 118.810 119.950 0.075 0.000 2.497 210 F HA 0.767 5.294 4.527 0.000 0.000 0.331 210 F C -0.524 175.433 175.800 0.262 0.000 1.060 210 F CA -1.350 56.659 58.000 0.015 0.000 0.989 210 F CB 1.404 40.231 39.000 -0.287 0.000 1.245 210 F HN -0.109 nan 8.300 nan 0.000 0.486 211 Y N 1.181 121.682 120.300 0.335 0.000 2.465 211 Y HA 0.454 5.004 4.550 0.000 0.000 0.323 211 Y C -3.034 173.105 175.900 0.400 0.000 1.191 211 Y CA -2.240 56.067 58.100 0.345 0.000 1.082 211 Y CB 2.138 40.737 38.460 0.231 0.000 1.334 211 Y HN 0.444 nan 8.280 nan 0.000 0.449 212 P HA 0.196 nan 4.420 nan 0.000 0.275 212 P C 0.444 177.555 177.300 -0.315 0.000 1.270 212 P CA 0.826 63.452 63.100 -0.792 0.000 0.791 212 P CB 0.768 32.135 31.700 -0.555 0.000 1.089 213 G N -0.609 107.717 108.800 -0.790 0.000 2.421 213 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 213 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 213 G C 0.535 175.263 174.900 -0.287 0.000 1.143 213 G CA 0.450 44.871 45.100 -1.132 0.000 0.784 213 G HN 0.391 nan 8.290 nan 0.000 0.541 214 K N 0.542 120.809 120.400 -0.221 0.000 2.491 214 K HA 0.306 4.627 4.320 0.000 0.000 0.279 214 K C -0.637 175.936 176.600 -0.045 0.000 1.026 214 K CA 0.222 56.430 56.287 -0.132 0.000 1.070 214 K CB -0.126 32.274 32.500 -0.166 0.000 0.887 214 K HN 0.216 nan 8.250 nan 0.000 0.481 215 I N 2.189 122.729 120.570 -0.051 0.000 2.882 215 I HA 0.216 4.386 4.170 0.000 0.000 0.298 215 I C -1.952 174.118 176.117 -0.078 0.000 1.462 215 I CA -0.681 60.572 61.300 -0.077 0.000 1.000 215 I CB 2.006 39.833 38.000 -0.288 0.000 1.340 215 I HN 0.692 nan 8.210 nan 0.000 0.462 216 D N 6.223 126.584 120.400 -0.064 0.000 2.453 216 D HA 0.460 5.100 4.640 0.000 0.000 0.238 216 D C -1.538 174.777 176.300 0.026 0.000 1.088 216 D CA -0.088 53.911 54.000 -0.002 0.000 0.854 216 D CB 1.760 42.577 40.800 0.029 0.000 1.076 216 D HN 0.194 nan 8.370 nan 0.000 0.533 217 V N 6.219 126.154 119.914 0.035 0.000 2.407 217 V HA 0.433 4.553 4.120 0.000 0.000 0.291 217 V C -0.232 175.920 176.094 0.096 0.000 1.018 217 V CA -0.716 61.584 62.300 -0.001 0.000 0.842 217 V CB 1.575 33.370 31.823 -0.048 0.000 0.996 217 V HN 0.658 nan 8.190 nan 0.000 0.426 218 H N 1.658 120.699 119.070 -0.049 0.000 3.046 218 H HA 0.424 4.980 4.556 0.000 0.000 0.361 218 H C -1.920 173.430 175.328 0.036 0.000 1.235 218 H CA -1.087 54.968 56.048 0.011 0.000 1.146 218 H CB 1.033 30.808 29.762 0.023 0.000 1.859 218 H HN 0.528 nan 8.280 nan 0.000 0.548 219 W N 1.575 122.975 121.300 0.167 0.000 2.332 219 W HA 0.476 5.136 4.660 0.000 0.000 0.351 219 W C 0.121 176.735 176.519 0.159 0.000 1.195 219 W CA -0.012 57.432 57.345 0.165 0.000 1.334 219 W CB 1.842 31.413 29.460 0.186 0.000 1.206 219 W HN 0.805 nan 8.180 nan 0.000 0.637 220 T N 0.097 114.958 114.554 0.512 0.000 2.909 220 T HA 0.526 4.876 4.350 0.000 0.000 0.299 220 T C -1.097 173.650 174.700 0.077 0.000 1.073 220 T CA -1.183 61.055 62.100 0.230 0.000 0.999 220 T CB 2.084 71.033 68.868 0.135 0.000 1.098 220 T HN 0.426 nan 8.240 nan 0.000 0.477 221 R N 1.863 122.294 120.500 -0.115 0.000 2.467 221 R HA 0.541 4.881 4.340 0.000 0.000 0.299 221 R C 0.110 176.286 176.300 -0.206 0.000 1.120 221 R CA 0.247 56.091 56.100 -0.427 0.000 0.940 221 R CB 0.529 30.526 30.300 -0.506 0.000 1.161 221 R HN 1.548 nan 8.270 nan 0.000 0.506 222 A N 2.574 125.306 122.820 -0.147 0.000 2.914 222 A HA -0.174 4.146 4.320 0.000 0.000 0.280 222 A C 1.057 178.630 177.584 -0.018 0.000 1.447 222 A CA 1.451 53.454 52.037 -0.056 0.000 0.759 222 A CB -2.031 16.934 19.000 -0.057 0.000 1.034 222 A HN 1.700 nan 8.150 nan 0.000 0.529 223 G N -1.990 106.815 108.800 0.009 0.000 2.184 223 G HA2 -0.213 3.747 3.960 0.000 0.000 0.264 223 G HA3 -0.213 3.747 3.960 0.000 0.000 0.264 223 G C -0.219 174.676 174.900 -0.009 0.000 0.975 223 G CA 0.772 45.884 45.100 0.020 0.000 0.642 223 G HN 1.252 nan 8.290 nan 0.000 0.536 224 E N 0.293 120.483 120.200 -0.017 0.000 2.109 224 E HA 0.435 4.785 4.350 0.000 0.000 0.278 224 E C 0.451 177.055 176.600 0.007 0.000 0.954 224 E CA -0.721 55.669 56.400 -0.016 0.000 0.779 224 E CB 2.014 31.700 29.700 -0.023 0.000 1.093 224 E HN 0.403 nan 8.360 nan 0.000 0.401 225 V N 4.204 124.125 119.914 0.012 0.000 2.617 225 V HA -0.087 4.033 4.120 0.000 0.000 0.304 225 V C -0.048 176.091 176.094 0.074 0.000 1.040 225 V CA 0.423 62.763 62.300 0.066 0.000 1.149 225 V CB 0.545 32.362 31.823 -0.010 0.000 0.914 225 V HN 0.506 nan 8.190 nan 0.000 0.487 226 Q N 3.954 123.841 119.800 0.145 0.000 2.204 226 Q HA 0.432 4.772 4.340 0.000 0.000 0.254 226 Q C -0.589 175.486 176.000 0.125 0.000 0.981 226 Q CA -0.684 55.195 55.803 0.127 0.000 0.897 226 Q CB 1.586 30.424 28.738 0.166 0.000 1.273 226 Q HN 0.882 nan 8.270 nan 0.000 0.464 227 E N 2.803 123.057 120.200 0.089 0.000 2.130 227 E HA 0.256 4.606 4.350 0.000 0.000 0.284 227 E C -2.255 174.400 176.600 0.091 0.000 1.018 227 E CA -1.884 54.561 56.400 0.074 0.000 0.817 227 E CB 0.596 30.322 29.700 0.043 0.000 1.078 227 E HN 0.185 nan 8.360 nan 0.000 0.396 228 P HA 0.026 nan 4.420 nan 0.000 0.268 228 P C -0.116 177.231 177.300 0.078 0.000 1.205 228 P CA 0.107 63.283 63.100 0.126 0.000 0.771 228 P CB 1.310 33.100 31.700 0.150 0.000 0.858 229 E N 1.493 121.733 120.200 0.066 0.000 2.250 229 E HA 0.024 4.374 4.350 0.000 0.000 0.192 229 E C -0.188 176.446 176.600 0.057 0.000 0.986 229 E CA 0.173 56.598 56.400 0.041 0.000 0.849 229 E CB 0.159 29.866 29.700 0.012 0.000 0.797 229 E HN 0.280 nan 8.360 nan 0.000 0.482 230 L N 0.376 121.654 121.223 0.092 0.000 2.513 230 L HA 0.458 4.799 4.340 0.000 0.000 0.261 230 L C -1.480 175.479 176.870 0.148 0.000 0.945 230 L CA -0.561 54.350 54.840 0.118 0.000 0.848 230 L CB 2.006 44.149 42.059 0.139 0.000 1.334 230 L HN -0.045 nan 8.230 nan 0.000 0.407 231 R N 2.435 122.987 120.500 0.086 0.000 2.774 231 R HA 0.925 5.265 4.340 0.000 0.000 0.272 231 R C -1.235 174.928 176.300 -0.229 0.000 1.000 231 R CA -0.242 55.831 56.100 -0.045 0.000 0.906 231 R CB 2.386 32.657 30.300 -0.049 0.000 1.227 231 R HN 0.941 nan 8.270 nan 0.000 0.468 232 G N 1.179 109.531 108.800 -0.748 0.000 2.451 232 G HA2 0.416 4.376 3.960 0.000 0.000 0.292 232 G HA3 0.416 4.376 3.960 0.000 0.000 0.292 232 G C -2.128 171.806 174.900 -1.610 0.000 1.427 232 G CA -0.393 44.092 45.100 -1.026 0.000 0.792 232 G HN 0.737 nan 8.290 nan 0.000 0.498 233 D N -2.467 117.271 120.400 -1.103 0.000 2.692 233 D HA 0.739 5.380 4.640 0.000 0.000 0.290 233 D C -1.250 174.942 176.300 -0.179 0.000 1.281 233 D CA -0.553 53.062 54.000 -0.642 0.000 0.804 233 D CB 1.941 42.611 40.800 -0.217 0.000 1.331 233 D HN 1.351 nan 8.370 nan 0.000 0.432 234 V N -0.867 119.056 119.914 0.015 0.000 3.264 234 V HA 0.706 4.827 4.120 0.000 0.000 0.294 234 V C -2.204 173.748 176.094 -0.237 0.000 1.429 234 V CA -0.857 61.410 62.300 -0.056 0.000 1.053 234 V CB 1.986 33.785 31.823 -0.041 0.000 1.128 234 V HN 0.896 nan 8.190 nan 0.000 0.452 235 L N 4.096 125.060 121.223 -0.431 0.000 2.381 235 L HA 0.703 5.043 4.340 0.000 0.000 0.274 235 L C -1.165 175.385 176.870 -0.534 0.000 0.988 235 L CA 0.070 54.475 54.840 -0.724 0.000 0.824 235 L CB 1.802 43.385 42.059 -0.794 0.000 1.263 235 L HN 0.761 nan 8.230 nan 0.000 0.410 236 H N 4.027 122.951 119.070 -0.244 0.000 2.641 236 H HA 0.229 4.786 4.556 0.000 0.000 0.295 236 H C 0.261 175.511 175.328 -0.131 0.000 1.070 236 H CA -0.074 55.895 56.048 -0.132 0.000 1.257 236 H CB 1.278 30.987 29.762 -0.087 0.000 1.393 236 H HN 0.767 nan 8.280 nan 0.000 0.464 237 N N 2.775 121.476 118.700 0.001 0.000 2.244 237 N HA -0.102 4.638 4.740 0.000 0.000 0.183 237 N C 2.192 177.718 175.510 0.027 0.000 1.016 237 N CA 1.100 54.154 53.050 0.007 0.000 0.866 237 N CB 0.053 38.548 38.487 0.013 0.000 0.980 237 N HN 0.731 nan 8.380 nan 0.000 0.430 238 G N -0.056 108.758 108.800 0.025 0.000 2.442 238 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 238 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 238 G C 1.593 176.485 174.900 -0.014 0.000 1.141 238 G CA 0.677 45.781 45.100 0.007 0.000 0.763 238 G HN 0.315 nan 8.290 nan 0.000 0.554 239 N N 0.143 118.834 118.700 -0.015 0.000 2.415 239 N HA 0.042 4.782 4.740 0.000 0.000 0.174 239 N C 1.697 177.159 175.510 -0.080 0.000 1.048 239 N CA 1.087 54.113 53.050 -0.040 0.000 0.895 239 N CB 0.272 38.750 38.487 -0.015 0.000 1.036 239 N HN 0.347 nan 8.380 nan 0.000 0.449 240 G N 1.196 109.949 108.800 -0.079 0.000 2.176 240 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 240 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 240 G C 0.071 174.903 174.900 -0.113 0.000 1.024 240 G CA 0.953 45.962 45.100 -0.153 0.000 0.755 240 G HN 0.558 nan 8.290 nan 0.000 0.507 241 T N -2.746 111.774 114.554 -0.056 0.000 2.907 241 T HA 0.755 5.105 4.350 0.000 0.000 0.292 241 T C -0.392 174.207 174.700 -0.167 0.000 1.043 241 T CA -1.003 61.097 62.100 0.001 0.000 1.003 241 T CB 2.440 71.329 68.868 0.035 0.000 1.084 241 T HN 0.313 nan 8.240 nan 0.000 0.483 242 Y N 0.142 120.213 120.300 -0.381 0.000 2.568 242 Y HA 0.658 5.209 4.550 0.000 0.000 0.327 242 Y C 0.680 176.164 175.900 -0.693 0.000 1.163 242 Y CA -0.801 56.922 58.100 -0.628 0.000 1.219 242 Y CB 1.877 39.761 38.460 -0.961 0.000 1.308 242 Y HN 0.631 nan 8.280 nan 0.000 0.503 243 Q N 0.582 120.333 119.800 -0.081 0.000 2.309 243 Q HA 0.537 4.877 4.340 0.000 0.000 0.273 243 Q C -1.625 174.656 176.000 0.468 0.000 1.040 243 Q CA -0.849 55.160 55.803 0.343 0.000 0.834 243 Q CB 2.782 31.790 28.738 0.451 0.000 1.345 243 Q HN 0.569 nan 8.270 nan 0.000 0.414 244 S N 1.912 117.977 115.700 0.608 0.000 2.575 244 S HA 0.760 5.230 4.470 0.000 0.000 0.278 244 S C -2.046 172.749 174.600 0.326 0.000 1.139 244 S CA -0.564 57.800 58.200 0.273 0.000 0.954 244 S CB 0.651 64.020 63.200 0.282 0.000 1.054 244 S HN 0.545 nan 8.310 nan 0.000 0.483 245 W N 3.051 124.441 121.300 0.150 0.000 2.882 245 W HA 0.876 5.536 4.660 0.000 0.000 0.345 245 W C -1.880 174.710 176.519 0.118 0.000 1.125 245 W CA -1.057 56.361 57.345 0.122 0.000 1.167 245 W CB 0.711 30.241 29.460 0.116 0.000 1.431 245 W HN 0.418 nan 8.180 nan 0.000 0.543 246 V N 2.525 122.648 119.914 0.349 0.000 2.760 246 V HA 0.651 4.771 4.120 0.000 0.000 0.309 246 V C -0.904 175.477 176.094 0.479 0.000 1.077 246 V CA -1.030 61.458 62.300 0.314 0.000 0.910 246 V CB 1.706 33.676 31.823 0.244 0.000 1.008 246 V HN 0.581 nan 8.190 nan 0.000 0.424 247 V N 4.469 124.606 119.914 0.372 0.000 2.735 247 V HA 0.794 4.915 4.120 0.000 0.000 0.310 247 V C -0.568 175.582 176.094 0.094 0.000 1.061 247 V CA -0.662 61.792 62.300 0.255 0.000 0.913 247 V CB 2.212 34.136 31.823 0.169 0.000 1.005 247 V HN 0.802 nan 8.190 nan 0.000 0.428 248 V N 0.918 120.746 119.914 -0.143 0.000 2.925 248 V HA 1.022 5.142 4.120 0.000 0.000 0.311 248 V C -0.149 175.770 176.094 -0.292 0.000 1.104 248 V CA -0.947 61.223 62.300 -0.217 0.000 0.954 248 V CB 1.723 33.346 31.823 -0.332 0.000 1.022 248 V HN 1.144 nan 8.190 nan 0.000 0.427 249 A N 2.554 125.261 122.820 -0.189 0.000 2.301 249 A HA 0.848 5.169 4.320 0.000 0.000 0.312 249 A C -0.439 177.019 177.584 -0.209 0.000 1.182 249 A CA -0.638 51.284 52.037 -0.191 0.000 0.826 249 A CB 1.561 20.500 19.000 -0.103 0.000 1.134 249 A HN 1.861 nan 8.150 nan 0.000 0.501 250 V N 4.298 124.050 119.914 -0.270 0.000 2.448 250 V HA 0.524 4.644 4.120 0.000 0.000 0.295 250 V C -2.538 173.490 176.094 -0.110 0.000 1.025 250 V CA -2.319 59.837 62.300 -0.240 0.000 0.859 250 V CB 1.780 33.286 31.823 -0.528 0.000 0.988 250 V HN 0.805 nan 8.190 nan 0.000 0.431 251 P HA 0.112 nan 4.420 nan 0.000 0.263 251 P C -2.035 175.263 177.300 -0.003 0.000 1.175 251 P CA -0.762 62.337 63.100 -0.003 0.000 0.761 251 P CB 0.169 31.887 31.700 0.030 0.000 0.794 252 P HA -0.188 nan 4.420 nan 0.000 0.226 252 P C 0.877 178.189 177.300 0.019 0.000 1.146 252 P CA 1.455 64.556 63.100 0.002 0.000 0.773 252 P CB 0.304 32.004 31.700 -0.000 0.000 0.772 253 Q N -0.714 119.101 119.800 0.026 0.000 2.189 253 Q HA 0.061 4.401 4.340 0.000 0.000 0.223 253 Q C 0.258 176.290 176.000 0.053 0.000 0.828 253 Q CA -0.347 55.477 55.803 0.035 0.000 0.967 253 Q CB 0.324 29.079 28.738 0.027 0.000 1.139 253 Q HN 0.057 nan 8.270 nan 0.000 0.497 254 D N -0.102 120.339 120.400 0.069 0.000 2.389 254 D HA 0.022 4.662 4.640 0.000 0.000 0.247 254 D C 0.019 176.404 176.300 0.141 0.000 1.128 254 D CA 0.611 54.679 54.000 0.113 0.000 0.884 254 D CB 1.654 42.551 40.800 0.162 0.000 1.194 254 D HN 0.061 nan 8.370 nan 0.000 0.441 255 T N 1.656 116.294 114.554 0.139 0.000 2.975 255 T HA 0.275 4.625 4.350 0.000 0.000 0.257 255 T C 0.710 175.509 174.700 0.165 0.000 1.003 255 T CA -0.094 62.088 62.100 0.136 0.000 0.932 255 T CB 0.420 69.337 68.868 0.081 0.000 1.087 255 T HN 0.571 nan 8.240 nan 0.000 0.512 256 A N 3.620 126.538 122.820 0.162 0.000 2.577 256 A HA 0.334 4.654 4.320 0.000 0.000 0.233 256 A C -2.124 175.559 177.584 0.164 0.000 1.076 256 A CA -0.538 51.558 52.037 0.099 0.000 0.767 256 A CB -0.322 18.673 19.000 -0.009 0.000 1.017 256 A HN 0.161 nan 8.150 nan 0.000 0.511 257 P HA 0.325 nan 4.420 nan 0.000 0.287 257 P C -1.493 175.879 177.300 0.119 0.000 1.281 257 P CA 0.210 63.405 63.100 0.158 0.000 0.781 257 P CB 0.398 32.159 31.700 0.102 0.000 0.903 258 Y N 0.856 121.324 120.300 0.280 0.000 2.341 258 Y HA 0.420 4.970 4.550 0.000 0.000 0.337 258 Y C 0.666 176.895 175.900 0.548 0.000 1.014 258 Y CA 0.112 58.434 58.100 0.370 0.000 1.111 258 Y CB 1.908 40.499 38.460 0.219 0.000 1.194 258 Y HN 0.295 nan 8.280 nan 0.000 0.462 259 S N 1.713 117.825 115.700 0.687 0.000 2.548 259 S HA 0.354 4.824 4.470 0.000 0.000 0.276 259 S C -1.201 173.503 174.600 0.174 0.000 1.129 259 S CA -0.751 57.694 58.200 0.407 0.000 0.931 259 S CB 1.520 64.823 63.200 0.171 0.000 1.068 259 S HN 0.786 nan 8.310 nan 0.000 0.480 260 c N 4.180 122.566 118.600 -0.356 0.000 2.466 260 c HA 0.529 5.099 4.570 0.000 0.000 0.379 260 c C -0.407 173.351 174.090 -0.553 0.000 1.251 260 c CA -0.198 55.709 56.329 -0.704 0.000 2.263 260 c CB -0.520 41.435 42.510 -0.926 0.000 2.511 260 c HN 0.862 nan 8.230 nan 0.000 0.573 261 H N 3.549 122.298 119.070 -0.534 0.000 2.547 261 H HA 0.542 5.098 4.556 0.000 0.000 0.342 261 H C -1.011 174.079 175.328 -0.396 0.000 1.048 261 H CA -0.402 55.356 56.048 -0.483 0.000 1.204 261 H CB 1.822 31.137 29.762 -0.745 0.000 1.493 261 H HN 0.471 nan 8.280 nan 0.000 0.511 262 V N 3.435 123.248 119.914 -0.168 0.000 2.483 262 V HA 0.130 4.250 4.120 0.000 0.000 0.297 262 V C -0.349 175.702 176.094 -0.071 0.000 1.027 262 V CA -0.732 61.488 62.300 -0.133 0.000 0.855 262 V CB 1.994 33.711 31.823 -0.177 0.000 0.995 262 V HN 0.631 nan 8.190 nan 0.000 0.424 263 Q N 3.556 123.336 119.800 -0.033 0.000 2.353 263 Q HA 0.586 4.926 4.340 0.000 0.000 0.268 263 Q C -1.196 174.806 176.000 0.003 0.000 1.045 263 Q CA -0.329 55.471 55.803 -0.005 0.000 0.811 263 Q CB 1.457 30.208 28.738 0.021 0.000 1.305 263 Q HN 0.894 nan 8.270 nan 0.000 0.447 264 H N 1.362 120.359 119.070 -0.122 0.000 3.046 264 H HA 0.230 4.786 4.556 0.000 0.000 0.361 264 H C 0.051 175.325 175.328 -0.089 0.000 1.235 264 H CA 0.368 56.330 56.048 -0.144 0.000 1.146 264 H CB 1.935 31.574 29.762 -0.205 0.000 1.859 264 H HN 0.812 nan 8.280 nan 0.000 0.548 265 S N 1.459 116.766 115.700 -0.655 0.000 2.419 265 S HA -0.206 4.264 4.470 0.000 0.000 0.235 265 S C 1.718 176.211 174.600 -0.178 0.000 1.019 265 S CA 1.557 59.525 58.200 -0.387 0.000 0.982 265 S CB -0.385 62.556 63.200 -0.433 0.000 0.789 265 S HN 0.550 nan 8.310 nan 0.000 0.490 266 S N 0.769 116.454 115.700 -0.026 0.000 2.558 266 S HA 0.311 4.781 4.470 0.000 0.000 0.217 266 S C 0.448 175.107 174.600 0.099 0.000 0.975 266 S CA -0.522 57.761 58.200 0.139 0.000 0.912 266 S CB -0.602 62.785 63.200 0.312 0.000 0.776 266 S HN 0.498 nan 8.310 nan 0.000 0.526 267 L N 1.385 122.655 121.223 0.077 0.000 2.289 267 L HA 0.575 4.916 4.340 0.000 0.000 0.285 267 L C 1.508 178.384 176.870 0.010 0.000 1.049 267 L CA -0.407 54.455 54.840 0.036 0.000 0.804 267 L CB 1.137 43.212 42.059 0.028 0.000 1.195 267 L HN 0.178 nan 8.230 nan 0.000 0.428 268 A N 3.036 125.859 122.820 0.006 0.000 1.933 268 A HA -0.084 4.236 4.320 0.000 0.000 0.218 268 A C 0.574 178.157 177.584 -0.003 0.000 1.175 268 A CA 1.350 53.388 52.037 0.000 0.000 0.628 268 A CB -0.135 18.866 19.000 0.001 0.000 0.814 268 A HN 0.812 nan 8.150 nan 0.000 0.444 269 Q N -2.023 117.775 119.800 -0.003 0.000 2.534 269 Q HA 0.502 4.843 4.340 0.000 0.000 0.290 269 Q C -3.047 172.950 176.000 -0.004 0.000 0.991 269 Q CA -2.129 53.673 55.803 -0.002 0.000 0.783 269 Q CB 0.934 29.671 28.738 -0.000 0.000 1.470 269 Q HN 0.046 nan 8.270 nan 0.000 0.406 270 P HA 0.103 nan 4.420 nan 0.000 0.269 270 P C -1.031 176.252 177.300 -0.029 0.000 1.215 270 P CA -0.194 62.905 63.100 -0.002 0.000 0.780 270 P CB 0.560 32.282 31.700 0.037 0.000 0.898 271 L N 1.876 123.060 121.223 -0.065 0.000 2.334 271 L HA 0.476 4.817 4.340 0.000 0.000 0.272 271 L C 0.171 176.928 176.870 -0.189 0.000 1.020 271 L CA -0.605 54.173 54.840 -0.103 0.000 0.812 271 L CB 1.728 43.725 42.059 -0.104 0.000 1.264 271 L HN 0.147 nan 8.230 nan 0.000 0.439 272 V N 2.227 122.011 119.914 -0.217 0.000 2.656 272 V HA 0.619 4.739 4.120 0.000 0.000 0.307 272 V C -0.790 175.162 176.094 -0.236 0.000 1.051 272 V CA -0.682 61.395 62.300 -0.370 0.000 0.893 272 V CB 2.328 33.930 31.823 -0.369 0.000 0.999 272 V HN 0.375 nan 8.190 nan 0.000 0.426 273 V N 6.144 125.908 119.914 -0.250 0.000 2.443 273 V HA 0.328 4.449 4.120 0.000 0.000 0.272 273 V C -2.273 173.811 176.094 -0.016 0.000 1.002 273 V CA -1.320 60.914 62.300 -0.110 0.000 0.840 273 V CB 1.716 33.480 31.823 -0.099 0.000 1.042 273 V HN 0.740 nan 8.190 nan 0.000 0.446 274 P HA 0.044 nan 4.420 nan 0.000 0.272 274 P C -0.904 176.581 177.300 0.307 0.000 1.230 274 P CA -0.210 63.004 63.100 0.190 0.000 0.788 274 P CB 1.221 32.993 31.700 0.119 0.000 0.949 275 W N 2.454 123.908 121.300 0.256 0.000 2.391 275 W HA 0.241 4.901 4.660 0.000 0.000 0.311 275 W C -0.513 176.095 176.519 0.147 0.000 1.087 275 W CA -0.459 57.025 57.345 0.233 0.000 1.209 275 W CB 0.917 30.567 29.460 0.317 0.000 1.273 275 W HN 0.206 nan 8.180 nan 0.000 0.482 276 E N 5.342 125.193 120.200 -0.581 0.000 2.035 276 E HA 0.372 4.723 4.350 0.000 0.000 0.271 276 E C 0.424 176.385 176.600 -1.066 0.000 0.953 276 E CA -0.237 55.795 56.400 -0.614 0.000 0.777 276 E CB 0.721 30.245 29.700 -0.292 0.000 1.104 276 E HN 0.554 nan 8.360 nan 0.000 0.408 277 A N 0.000 122.061 122.820 -1.266 0.000 2.254 277 A HA 0.000 4.320 4.320 0.000 0.000 0.244 277 A CA 0.000 51.364 52.037 -1.121 0.000 0.836 277 A CB 0.000 18.581 19.000 -0.698 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486