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 3gpt_1_B DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.972 174.900 0.120 0.000 0.946 4 G CA 0.000 45.137 45.100 0.061 0.000 0.502 5 S N -0.610 115.162 115.700 0.120 0.000 2.446 5 S HA 0.016 4.486 4.470 0.000 0.000 0.225 5 S C 2.143 176.833 174.600 0.150 0.000 1.016 5 S CA 0.767 59.086 58.200 0.200 0.000 0.943 5 S CB -0.112 63.161 63.200 0.121 0.000 0.786 5 S HN 0.567 nan 8.310 nan 0.000 0.508 6 R N 1.995 122.525 120.500 0.050 0.000 2.153 6 R HA -0.203 4.137 4.340 0.000 0.000 0.252 6 R C 2.380 178.644 176.300 -0.059 0.000 1.158 6 R CA 1.547 57.649 56.100 0.002 0.000 0.975 6 R CB -0.316 29.976 30.300 -0.014 0.000 0.871 6 R HN 0.327 nan 8.270 nan 0.000 0.450 7 R N -0.365 120.036 120.500 -0.165 0.000 2.117 7 R HA -0.195 4.145 4.340 0.000 0.000 0.243 7 R C 1.008 177.019 176.300 -0.481 0.000 1.143 7 R CA 2.011 57.868 56.100 -0.405 0.000 0.968 7 R CB -0.197 29.686 30.300 -0.694 0.000 0.863 7 R HN 0.382 nan 8.270 nan 0.000 0.444 8 Y N -0.485 119.809 120.300 -0.010 0.000 2.468 8 Y HA 0.194 4.744 4.550 0.000 0.000 0.268 8 Y C -0.104 175.788 175.900 -0.013 0.000 1.177 8 Y CA -0.740 57.352 58.100 -0.012 0.000 1.265 8 Y CB 0.115 38.569 38.460 -0.010 0.000 1.103 8 Y HN -0.032 nan 8.280 nan 0.000 0.522 9 D N -0.057 120.388 120.400 0.075 0.000 2.325 9 D HA 0.086 4.726 4.640 0.000 0.000 0.251 9 D C 0.791 177.100 176.300 0.014 0.000 1.196 9 D CA 0.274 54.301 54.000 0.045 0.000 0.866 9 D CB 1.340 42.156 40.800 0.027 0.000 1.101 9 D HN 0.014 nan 8.370 nan 0.000 0.476 10 S N 3.200 118.910 115.700 0.015 0.000 2.481 10 S HA -0.056 4.414 4.470 0.000 0.000 0.231 10 S C 0.333 174.921 174.600 -0.019 0.000 0.996 10 S CA 0.065 58.263 58.200 -0.005 0.000 0.942 10 S CB -0.225 62.978 63.200 0.005 0.000 0.768 10 S HN 0.655 nan 8.310 nan 0.000 0.520 11 R N 0.881 121.375 120.500 -0.010 0.000 3.084 11 R HA -0.120 4.220 4.340 0.000 0.000 0.258 11 R C 0.813 177.106 176.300 -0.012 0.000 0.914 11 R CA 0.690 56.783 56.100 -0.011 0.000 0.646 11 R CB -2.588 27.707 30.300 -0.009 0.000 1.330 11 R HN 0.580 nan 8.270 nan 0.000 0.465 12 T N -3.486 111.060 114.554 -0.014 0.000 3.098 12 T HA -0.098 4.252 4.350 0.000 0.000 0.266 12 T C 1.045 175.725 174.700 -0.033 0.000 1.145 12 T CA 1.158 63.249 62.100 -0.015 0.000 1.092 12 T CB -0.067 68.792 68.868 -0.016 0.000 0.908 12 T HN 0.606 nan 8.240 nan 0.000 0.526 13 T N -2.376 112.148 114.554 -0.049 0.000 2.930 13 T HA 0.636 4.986 4.350 0.000 0.000 0.290 13 T C -0.452 174.165 174.700 -0.139 0.000 1.052 13 T CA -0.727 61.311 62.100 -0.103 0.000 1.017 13 T CB 2.186 70.986 68.868 -0.114 0.000 1.137 13 T HN 0.237 nan 8.240 nan 0.000 0.511 14 Y N -1.059 119.132 120.300 -0.182 0.000 2.917 14 Y HA 0.113 4.663 4.550 0.000 0.000 0.464 14 Y C -1.067 174.719 175.900 -0.190 0.000 1.230 14 Y CA -0.457 57.564 58.100 -0.132 0.000 2.391 14 Y CB -1.084 37.334 38.460 -0.071 0.000 1.369 14 Y HN 0.857 nan 8.280 nan 0.000 0.632 15 F N 0.059 120.019 119.950 0.018 0.000 2.619 15 F HA 0.569 5.096 4.527 0.000 0.000 0.308 15 F C -0.072 175.644 175.800 -0.141 0.000 1.097 15 F CA -0.554 57.391 58.000 -0.091 0.000 0.953 15 F CB 1.932 40.896 39.000 -0.060 0.000 1.287 15 F HN 0.300 nan 8.300 nan 0.000 0.446 16 S N 1.184 116.775 115.700 -0.181 0.000 2.669 16 S HA 0.481 4.951 4.470 0.000 0.000 0.270 16 S C -2.258 172.322 174.600 -0.033 0.000 1.225 16 S CA -1.144 56.864 58.200 -0.320 0.000 0.991 16 S CB 1.609 64.412 63.200 -0.662 0.000 0.987 16 S HN 0.378 nan 8.310 nan 0.000 0.552 17 P HA 0.006 nan 4.420 nan 0.000 0.223 17 P C 0.385 177.666 177.300 -0.031 0.000 1.144 17 P CA 0.960 64.069 63.100 0.015 0.000 0.783 17 P CB -0.017 31.708 31.700 0.041 0.000 0.771 18 E N -1.830 118.340 120.200 -0.050 0.000 2.479 18 E HA 0.209 4.559 4.350 0.000 0.000 0.193 18 E C 1.648 178.194 176.600 -0.088 0.000 1.049 18 E CA 0.620 56.983 56.400 -0.061 0.000 0.870 18 E CB -0.737 28.935 29.700 -0.046 0.000 0.944 18 E HN 0.118 nan 8.360 nan 0.000 0.492 19 G N 0.601 109.337 108.800 -0.106 0.000 2.328 19 G HA2 -0.388 3.572 3.960 0.000 0.000 0.256 19 G HA3 -0.388 3.572 3.960 0.000 0.000 0.256 19 G C 0.782 175.710 174.900 0.047 0.000 1.014 19 G CA 0.199 45.202 45.100 -0.162 0.000 0.620 19 G HN 0.628 nan 8.290 nan 0.000 0.530 20 A N 0.113 122.937 122.820 0.008 0.000 2.552 20 A HA 0.542 4.862 4.320 0.000 0.000 0.241 20 A C 1.702 179.294 177.584 0.013 0.000 1.103 20 A CA 0.780 52.825 52.037 0.012 0.000 0.789 20 A CB 0.007 19.017 19.000 0.016 0.000 1.050 20 A HN 1.292 nan 8.150 nan 0.000 0.515 21 V N 0.204 120.090 119.914 -0.047 0.000 4.156 21 V HA -0.216 3.904 4.120 0.000 0.000 0.266 21 V C 1.765 177.939 176.094 0.132 0.000 0.846 21 V CA 1.720 64.001 62.300 -0.032 0.000 0.872 21 V CB -1.262 30.491 31.823 -0.116 0.000 1.145 21 V HN 0.926 nan 8.190 nan 0.000 0.401 22 Y N -0.116 120.018 120.300 -0.276 0.000 2.066 22 Y HA -0.383 4.167 4.550 0.000 0.000 0.235 22 Y C 2.684 178.125 175.900 -0.765 0.000 1.262 22 Y CA 2.552 60.298 58.100 -0.591 0.000 1.032 22 Y CB -0.993 37.208 38.460 -0.433 0.000 0.832 22 Y HN 0.417 nan 8.280 nan 0.000 0.520 23 Q N -0.321 119.356 119.800 -0.205 0.000 2.135 23 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 23 Q C 2.552 178.511 176.000 -0.068 0.000 0.981 23 Q CA 1.627 57.368 55.803 -0.104 0.000 0.856 23 Q CB -0.941 27.785 28.738 -0.020 0.000 0.902 23 Q HN 0.482 nan 8.270 nan 0.000 0.425 24 V N 1.602 121.465 119.914 -0.085 0.000 2.295 24 V HA -0.221 3.899 4.120 0.000 0.000 0.246 24 V C 2.276 178.356 176.094 -0.023 0.000 1.049 24 V CA 1.730 64.008 62.300 -0.036 0.000 1.024 24 V CB -0.438 31.363 31.823 -0.037 0.000 0.648 24 V HN 0.303 nan 8.190 nan 0.000 0.447 25 E N -0.344 119.807 120.200 -0.082 0.000 2.085 25 E HA -0.210 4.140 4.350 0.000 0.000 0.194 25 E C 2.173 178.866 176.600 0.154 0.000 0.994 25 E CA 1.517 57.909 56.400 -0.013 0.000 0.801 25 E CB -0.422 29.230 29.700 -0.080 0.000 0.743 25 E HN 0.687 nan 8.360 nan 0.000 0.453 26 Y N 0.420 120.753 120.300 0.056 0.000 2.373 26 Y HA 0.063 4.613 4.550 0.000 0.000 0.293 26 Y C 2.372 178.292 175.900 0.033 0.000 1.129 26 Y CA 0.186 58.317 58.100 0.051 0.000 1.226 26 Y CB -1.151 37.346 38.460 0.061 0.000 1.000 26 Y HN 0.001 nan 8.280 nan 0.000 0.549 27 A N 0.051 122.970 122.820 0.165 0.000 1.898 27 A HA -0.089 4.231 4.320 0.000 0.000 0.216 27 A C 2.331 179.950 177.584 0.057 0.000 1.181 27 A CA 1.095 53.185 52.037 0.089 0.000 0.620 27 A CB -1.021 18.010 19.000 0.051 0.000 0.819 27 A HN 0.417 nan 8.150 nan 0.000 0.442 28 L N -0.734 120.520 121.223 0.051 0.000 2.083 28 L HA -0.199 4.141 4.340 0.000 0.000 0.209 28 L C 2.642 179.512 176.870 -0.001 0.000 1.083 28 L CA 1.704 56.554 54.840 0.016 0.000 0.752 28 L CB -0.371 41.699 42.059 0.018 0.000 0.899 28 L HN 0.507 nan 8.230 nan 0.000 0.433 29 E N -0.169 120.058 120.200 0.045 0.000 2.085 29 E HA -0.242 4.108 4.350 0.000 0.000 0.194 29 E C 2.294 178.889 176.600 -0.008 0.000 0.994 29 E CA 1.729 58.138 56.400 0.013 0.000 0.801 29 E CB -0.203 29.558 29.700 0.101 0.000 0.743 29 E HN 0.257 nan 8.360 nan 0.000 0.453 30 S N -0.584 115.162 115.700 0.077 0.000 2.368 30 S HA -0.106 4.365 4.470 0.000 0.000 0.225 30 S C 1.961 176.593 174.600 0.054 0.000 1.030 30 S CA 1.358 59.631 58.200 0.122 0.000 0.999 30 S CB -0.402 62.849 63.200 0.084 0.000 0.844 30 S HN 0.408 nan 8.310 nan 0.000 0.459 31 I N 2.179 122.740 120.570 -0.014 0.000 2.361 31 I HA -0.121 4.049 4.170 0.000 0.000 0.251 31 I C 2.569 178.627 176.117 -0.098 0.000 1.133 31 I CA 1.405 62.675 61.300 -0.050 0.000 1.413 31 I CB -0.903 37.059 38.000 -0.063 0.000 1.073 31 I HN 0.499 nan 8.210 nan 0.000 0.424 32 S N -0.067 115.520 115.700 -0.188 0.000 2.500 32 S HA -0.174 4.296 4.470 0.000 0.000 0.239 32 S C 1.513 175.914 174.600 -0.333 0.000 0.989 32 S CA 0.911 58.945 58.200 -0.276 0.000 0.951 32 S CB -0.574 62.415 63.200 -0.352 0.000 0.759 32 S HN 0.505 nan 8.310 nan 0.000 0.523 33 H N 0.675 119.733 119.070 -0.020 0.000 2.586 33 H HA 0.564 5.121 4.556 0.000 0.000 0.273 33 H C 0.843 176.156 175.328 -0.024 0.000 0.997 33 H CA 0.232 56.268 56.048 -0.020 0.000 1.177 33 H CB -0.068 29.683 29.762 -0.017 0.000 1.471 33 H HN 0.551 nan 8.280 nan 0.000 0.538 34 A N 0.923 123.766 122.820 0.039 0.000 2.316 34 A HA 0.513 4.833 4.320 0.000 0.000 0.284 34 A C 0.989 178.569 177.584 -0.007 0.000 1.115 34 A CA 0.010 52.054 52.037 0.012 0.000 0.812 34 A CB 0.242 19.232 19.000 -0.017 0.000 1.064 34 A HN 0.311 nan 8.150 nan 0.000 0.489 35 G N 1.298 110.094 108.800 -0.007 0.000 2.287 35 G HA2 0.359 4.319 3.960 0.000 0.000 0.235 35 G HA3 0.359 4.319 3.960 0.000 0.000 0.235 35 G C 0.324 175.206 174.900 -0.030 0.000 1.258 35 G CA 0.321 45.412 45.100 -0.015 0.000 0.884 35 G HN 0.780 nan 8.290 nan 0.000 0.518 36 T N 1.191 115.725 114.554 -0.033 0.000 2.930 36 T HA 0.461 4.811 4.350 0.000 0.000 0.306 36 T C 0.603 175.270 174.700 -0.056 0.000 1.045 36 T CA 0.779 62.849 62.100 -0.049 0.000 1.134 36 T CB 1.151 69.992 68.868 -0.045 0.000 0.961 36 T HN 0.948 nan 8.240 nan 0.000 0.545 37 A N 3.430 126.206 122.820 -0.074 0.000 2.371 37 A HA 0.806 5.126 4.320 0.000 0.000 0.311 37 A C -0.680 176.840 177.584 -0.108 0.000 1.068 37 A CA -0.768 51.217 52.037 -0.086 0.000 0.744 37 A CB 0.957 19.910 19.000 -0.079 0.000 1.239 37 A HN 0.818 nan 8.150 nan 0.000 0.435 38 I N 1.285 121.781 120.570 -0.123 0.000 2.608 38 I HA 0.620 4.790 4.170 0.000 0.000 0.295 38 I C 0.423 176.448 176.117 -0.152 0.000 1.049 38 I CA -0.696 60.523 61.300 -0.133 0.000 1.063 38 I CB 2.645 40.581 38.000 -0.107 0.000 1.248 38 I HN 0.756 nan 8.210 nan 0.000 0.424 39 G N 6.441 115.158 108.800 -0.138 0.000 2.609 39 G HA2 0.786 4.747 3.960 0.000 0.000 0.308 39 G HA3 0.786 4.747 3.960 0.000 0.000 0.308 39 G C -1.126 173.714 174.900 -0.100 0.000 1.369 39 G CA -0.316 44.715 45.100 -0.114 0.000 0.958 39 G HN 0.446 nan 8.290 nan 0.000 0.499 40 I N 2.964 123.487 120.570 -0.079 0.000 2.512 40 I HA 0.329 4.499 4.170 0.000 0.000 0.287 40 I C -0.333 175.784 176.117 -0.000 0.000 1.069 40 I CA -0.683 60.594 61.300 -0.039 0.000 1.056 40 I CB 2.401 40.410 38.000 0.015 0.000 1.229 40 I HN 0.266 nan 8.210 nan 0.000 0.429 41 M N 6.127 125.744 119.600 0.027 0.000 2.180 41 M HA 0.690 5.170 4.480 0.000 0.000 0.350 41 M C -0.741 175.640 176.300 0.134 0.000 1.125 41 M CA -0.106 55.225 55.300 0.052 0.000 1.031 41 M CB 1.419 34.053 32.600 0.058 0.000 1.623 41 M HN 0.767 nan 8.290 nan 0.000 0.451 42 A N 3.169 126.001 122.820 0.020 0.000 2.309 42 A HA 0.620 4.940 4.320 0.000 0.000 0.317 42 A C 0.860 178.433 177.584 -0.017 0.000 1.134 42 A CA -0.026 52.022 52.037 0.019 0.000 0.866 42 A CB 0.651 19.635 19.000 -0.026 0.000 1.329 42 A HN 0.940 nan 8.150 nan 0.000 0.477 43 S N -0.147 115.562 115.700 0.014 0.000 2.402 43 S HA -0.125 4.345 4.470 0.000 0.000 0.229 43 S C 0.550 175.193 174.600 0.071 0.000 1.021 43 S CA 1.488 59.728 58.200 0.067 0.000 0.974 43 S CB -0.310 62.924 63.200 0.058 0.000 0.800 43 S HN 0.778 nan 8.310 nan 0.000 0.484 44 D N 0.319 120.696 120.400 -0.038 0.000 2.559 44 D HA 0.493 5.133 4.640 0.000 0.000 0.234 44 D C 0.658 176.759 176.300 -0.330 0.000 1.226 44 D CA 0.110 54.088 54.000 -0.037 0.000 0.830 44 D CB 0.147 40.959 40.800 0.020 0.000 1.028 44 D HN 0.567 nan 8.370 nan 0.000 0.492 45 G N -0.324 107.938 108.800 -0.897 0.000 2.359 45 G HA2 0.300 4.260 3.960 0.000 0.000 0.293 45 G HA3 0.300 4.260 3.960 0.000 0.000 0.293 45 G C -1.881 172.643 174.900 -0.627 0.000 1.300 45 G CA -1.000 43.467 45.100 -1.054 0.000 0.888 45 G HN 0.118 nan 8.290 nan 0.000 0.541 46 I N -0.353 120.029 120.570 -0.315 0.000 2.730 46 I HA 0.608 4.778 4.170 0.000 0.000 0.298 46 I C -0.412 175.653 176.117 -0.086 0.000 1.089 46 I CA -1.287 59.941 61.300 -0.120 0.000 1.041 46 I CB 2.338 40.339 38.000 0.002 0.000 1.235 46 I HN 0.333 nan 8.210 nan 0.000 0.423 47 V N 6.197 126.050 119.914 -0.102 0.000 2.495 47 V HA 0.499 4.619 4.120 0.000 0.000 0.298 47 V C -0.343 175.577 176.094 -0.289 0.000 1.031 47 V CA -0.527 61.655 62.300 -0.197 0.000 0.871 47 V CB 2.135 33.868 31.823 -0.150 0.000 0.988 47 V HN 0.449 nan 8.190 nan 0.000 0.432 48 L N 4.240 125.193 121.223 -0.449 0.000 2.356 48 L HA 0.902 5.242 4.340 0.000 0.000 0.277 48 L C -0.129 176.306 176.870 -0.725 0.000 0.996 48 L CA -0.461 54.126 54.840 -0.422 0.000 0.822 48 L CB 1.894 43.797 42.059 -0.261 0.000 1.256 48 L HN 0.774 nan 8.230 nan 0.000 0.413 49 A N 3.127 125.611 122.820 -0.560 0.000 2.422 49 A HA 0.960 5.280 4.320 0.000 0.000 0.302 49 A C -1.128 176.335 177.584 -0.201 0.000 1.041 49 A CA -0.350 51.378 52.037 -0.514 0.000 0.708 49 A CB 1.963 20.695 19.000 -0.445 0.000 1.257 49 A HN 0.754 nan 8.150 nan 0.000 0.414 50 A N 1.225 123.981 122.820 -0.107 0.000 2.539 50 A HA 0.765 5.085 4.320 0.000 0.000 0.296 50 A C -0.814 176.758 177.584 -0.019 0.000 1.073 50 A CA -0.444 51.556 52.037 -0.062 0.000 0.700 50 A CB 1.242 20.200 19.000 -0.069 0.000 1.296 50 A HN 0.846 nan 8.150 nan 0.000 0.405 51 E N 1.022 121.211 120.200 -0.019 0.000 2.174 51 E HA 0.368 4.718 4.350 0.000 0.000 0.282 51 E C -0.442 176.148 176.600 -0.017 0.000 0.992 51 E CA -0.567 55.827 56.400 -0.010 0.000 0.803 51 E CB 0.667 30.362 29.700 -0.009 0.000 1.090 51 E HN 0.539 nan 8.360 nan 0.000 0.396 52 R N 3.536 124.024 120.500 -0.020 0.000 2.370 52 R HA 0.069 4.409 4.340 0.000 0.000 0.309 52 R C 0.118 176.406 176.300 -0.020 0.000 1.059 52 R CA 0.034 56.119 56.100 -0.024 0.000 0.981 52 R CB 0.602 30.880 30.300 -0.036 0.000 0.972 52 R HN 0.311 nan 8.270 nan 0.000 0.437 53 K N 3.405 123.797 120.400 -0.013 0.000 2.297 53 K HA 0.110 4.430 4.320 0.000 0.000 0.286 53 K C -0.621 175.972 176.600 -0.012 0.000 1.053 53 K CA -0.284 55.998 56.287 -0.009 0.000 0.940 53 K CB 0.658 33.157 32.500 -0.001 0.000 1.019 53 K HN 0.335 nan 8.250 nan 0.000 0.475 54 V N 2.096 122.002 119.914 -0.014 0.000 3.619 54 V HA -0.266 3.854 4.120 0.000 0.000 0.515 54 V C -0.352 175.729 176.094 -0.022 0.000 0.682 54 V CA 1.247 63.538 62.300 -0.016 0.000 2.068 54 V CB -1.476 30.340 31.823 -0.012 0.000 2.485 54 V HN 1.129 nan 8.190 nan 0.000 0.512 55 T N 1.653 116.191 114.554 -0.026 0.000 2.843 55 T HA 0.851 5.201 4.350 0.000 0.000 0.302 55 T C -0.624 174.058 174.700 -0.030 0.000 1.232 55 T CA -0.124 61.955 62.100 -0.034 0.000 1.009 55 T CB 2.222 71.058 68.868 -0.053 0.000 1.254 55 T HN 1.619 nan 8.240 nan 0.000 0.504 56 S N -0.990 114.691 115.700 -0.031 0.000 2.627 56 S HA 0.559 5.029 4.470 0.000 0.000 0.283 56 S C 1.094 175.678 174.600 -0.026 0.000 1.127 56 S CA -0.285 57.901 58.200 -0.024 0.000 0.863 56 S CB 1.447 64.638 63.200 -0.016 0.000 1.121 56 S HN 0.793 nan 8.310 nan 0.000 0.479 57 T N 2.648 117.192 114.554 -0.018 0.000 2.788 57 T HA -0.044 4.306 4.350 0.000 0.000 0.268 57 T C 1.395 176.089 174.700 -0.010 0.000 1.044 57 T CA 1.236 63.328 62.100 -0.013 0.000 1.139 57 T CB -0.252 68.614 68.868 -0.004 0.000 0.867 57 T HN 0.383 nan 8.240 nan 0.000 0.454 58 L N 0.308 121.526 121.223 -0.008 0.000 2.492 58 L HA 0.317 4.657 4.340 0.000 0.000 0.223 58 L C 0.664 177.530 176.870 -0.007 0.000 1.132 58 L CA 0.083 54.920 54.840 -0.004 0.000 0.850 58 L CB -1.377 40.680 42.059 -0.002 0.000 0.966 58 L HN 0.266 nan 8.230 nan 0.000 0.454 59 L N 0.784 121.999 121.223 -0.014 0.000 2.490 59 L HA 0.027 4.367 4.340 0.000 0.000 0.274 59 L C 0.550 177.412 176.870 -0.014 0.000 1.201 59 L CA 0.215 55.046 54.840 -0.015 0.000 0.869 59 L CB 0.179 42.223 42.059 -0.025 0.000 1.123 59 L HN 0.101 nan 8.230 nan 0.000 0.484 60 E N 3.397 123.593 120.200 -0.007 0.000 1.941 60 E HA 0.069 4.419 4.350 0.000 0.000 0.275 60 E C 0.559 177.156 176.600 -0.005 0.000 1.113 60 E CA 0.437 56.837 56.400 -0.001 0.000 0.878 60 E CB 0.572 30.276 29.700 0.006 0.000 1.070 60 E HN 0.712 nan 8.360 nan 0.000 0.399 61 Q N 2.840 122.633 119.800 -0.012 0.000 2.172 61 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 61 Q C 0.086 176.091 176.000 0.007 0.000 0.964 61 Q CA 1.045 56.838 55.803 -0.018 0.000 0.855 61 Q CB 0.285 28.993 28.738 -0.051 0.000 0.918 61 Q HN 0.566 nan 8.270 nan 0.000 0.444 62 D N 0.882 121.296 120.400 0.023 0.000 2.408 62 D HA -0.023 4.617 4.640 0.000 0.000 0.248 62 D C -0.019 176.295 176.300 0.024 0.000 1.122 62 D CA 0.424 54.444 54.000 0.034 0.000 0.964 62 D CB -0.259 40.563 40.800 0.038 0.000 0.884 62 D HN 0.084 nan 8.370 nan 0.000 0.524 63 S N -0.946 114.753 115.700 -0.001 0.000 3.563 63 S HA -0.209 4.261 4.470 0.000 0.000 0.852 63 S C -0.327 174.248 174.600 -0.041 0.000 1.269 63 S CA 0.690 58.882 58.200 -0.013 0.000 0.817 63 S CB -0.069 63.121 63.200 -0.017 0.000 0.476 63 S HN 0.278 nan 8.310 nan 0.000 0.318 64 T N 2.965 117.481 114.554 -0.064 0.000 3.933 64 T HA 0.449 4.799 4.350 0.000 0.000 0.357 64 T C 0.039 174.648 174.700 -0.153 0.000 1.077 64 T CA -0.057 61.942 62.100 -0.168 0.000 1.082 64 T CB 1.210 69.925 68.868 -0.256 0.000 1.158 64 T HN 0.774 nan 8.240 nan 0.000 0.472 65 E N 1.222 121.340 120.200 -0.138 0.000 2.676 65 E HA 0.323 4.673 4.350 0.000 0.000 0.225 65 E C 0.767 177.392 176.600 0.042 0.000 0.944 65 E CA -0.477 55.928 56.400 0.009 0.000 1.156 65 E CB 0.536 30.250 29.700 0.024 0.000 1.117 65 E HN 0.384 nan 8.360 nan 0.000 0.523 66 K N -0.060 120.276 120.400 -0.107 0.000 2.585 66 K HA 0.242 4.562 4.320 0.000 0.000 0.210 66 K C -0.468 176.097 176.600 -0.059 0.000 1.504 66 K CA -0.258 56.019 56.287 -0.015 0.000 1.029 66 K CB 1.104 33.585 32.500 -0.032 0.000 1.332 66 K HN -0.067 nan 8.250 nan 0.000 0.569 67 L N 1.882 122.940 121.223 -0.275 0.000 2.298 67 L HA 0.398 4.738 4.340 0.000 0.000 0.284 67 L C -1.214 175.420 176.870 -0.394 0.000 1.013 67 L CA -0.484 54.226 54.840 -0.215 0.000 0.824 67 L CB 0.545 42.506 42.059 -0.163 0.000 1.221 67 L HN 0.009 nan 8.230 nan 0.000 0.418 68 Y N 1.900 122.192 120.300 -0.014 0.000 2.425 68 Y HA 0.447 4.997 4.550 0.000 0.000 0.344 68 Y C 0.194 176.078 175.900 -0.027 0.000 0.969 68 Y CA -0.880 57.212 58.100 -0.013 0.000 1.052 68 Y CB 2.061 40.516 38.460 -0.009 0.000 1.215 68 Y HN 0.370 nan 8.280 nan 0.000 0.451 69 K N 3.212 123.696 120.400 0.140 0.000 2.258 69 K HA 0.360 4.680 4.320 0.000 0.000 0.284 69 K C -0.035 176.607 176.600 0.069 0.000 1.051 69 K CA -0.033 56.299 56.287 0.075 0.000 0.923 69 K CB 0.487 33.019 32.500 0.053 0.000 1.046 69 K HN 0.844 nan 8.250 nan 0.000 0.474 70 L N 2.617 123.862 121.223 0.037 0.000 2.286 70 L HA 0.182 4.522 4.340 0.000 0.000 0.203 70 L C 1.053 177.931 176.870 0.015 0.000 1.068 70 L CA 0.294 55.139 54.840 0.009 0.000 0.811 70 L CB 0.047 42.096 42.059 -0.016 0.000 0.989 70 L HN 0.717 nan 8.230 nan 0.000 0.467 71 N N -1.468 117.247 118.700 0.024 0.000 3.102 71 N HA 0.112 4.852 4.740 0.000 0.000 0.299 71 N C -0.580 174.953 175.510 0.039 0.000 1.482 71 N CA -0.646 52.420 53.050 0.026 0.000 0.785 71 N CB 1.920 40.418 38.487 0.018 0.000 1.680 71 N HN -0.182 nan 8.380 nan 0.000 0.594 72 D N 0.190 120.618 120.400 0.046 0.000 2.349 72 D HA 0.079 4.719 4.640 0.000 0.000 0.215 72 D C 0.178 176.517 176.300 0.065 0.000 1.016 72 D CA 1.030 55.063 54.000 0.055 0.000 0.870 72 D CB 0.401 41.239 40.800 0.064 0.000 0.917 72 D HN 0.353 nan 8.370 nan 0.000 0.524 73 K N -0.427 120.016 120.400 0.072 0.000 2.438 73 K HA 0.303 4.623 4.320 0.000 0.000 0.206 73 K C 0.248 176.914 176.600 0.111 0.000 1.081 73 K CA 0.072 56.423 56.287 0.107 0.000 1.053 73 K CB 2.016 34.593 32.500 0.130 0.000 0.908 73 K HN -0.013 nan 8.250 nan 0.000 0.556 74 I N 0.752 121.368 120.570 0.078 0.000 2.686 74 I HA 0.492 4.662 4.170 0.000 0.000 0.295 74 I C -1.134 175.023 176.117 0.066 0.000 1.114 74 I CA -1.047 60.304 61.300 0.084 0.000 1.038 74 I CB 2.262 40.297 38.000 0.059 0.000 1.238 74 I HN -0.108 nan 8.210 nan 0.000 0.420 75 A N 4.549 127.414 122.820 0.075 0.000 2.566 75 A HA 0.946 5.266 4.320 0.000 0.000 0.292 75 A C -1.220 176.379 177.584 0.025 0.000 1.112 75 A CA -0.656 51.407 52.037 0.043 0.000 0.707 75 A CB 2.095 21.111 19.000 0.026 0.000 1.302 75 A HN 0.659 nan 8.150 nan 0.000 0.409 76 V N -2.451 117.457 119.914 -0.011 0.000 2.962 76 V HA 0.966 5.086 4.120 0.000 0.000 0.313 76 V C -0.064 176.048 176.094 0.030 0.000 1.099 76 V CA -0.449 61.803 62.300 -0.079 0.000 0.971 76 V CB 1.267 32.892 31.823 -0.331 0.000 1.028 76 V HN 2.064 nan 8.190 nan 0.000 0.430 77 A N 2.583 125.416 122.820 0.021 0.000 2.318 77 A HA 0.876 5.196 4.320 0.000 0.000 0.324 77 A C -0.545 177.101 177.584 0.104 0.000 1.170 77 A CA -0.693 51.365 52.037 0.035 0.000 0.810 77 A CB 1.492 20.466 19.000 -0.042 0.000 1.198 77 A HN 1.230 nan 8.150 nan 0.000 0.484 78 V N 1.175 121.162 119.914 0.120 0.000 2.532 78 V HA 0.737 4.857 4.120 0.000 0.000 0.295 78 V C 0.384 176.451 176.094 -0.045 0.000 1.041 78 V CA -0.013 62.316 62.300 0.048 0.000 0.926 78 V CB 1.564 33.476 31.823 0.148 0.000 0.992 78 V HN 1.258 nan 8.190 nan 0.000 0.457 79 A N 3.150 125.888 122.820 -0.137 0.000 2.499 79 A HA 0.923 5.243 4.320 0.000 0.000 0.280 79 A C 0.098 177.600 177.584 -0.137 0.000 1.135 79 A CA 0.269 52.240 52.037 -0.110 0.000 0.744 79 A CB 1.052 19.989 19.000 -0.105 0.000 1.213 79 A HN 1.731 nan 8.150 nan 0.000 0.434 80 G N 0.652 109.398 108.800 -0.089 0.000 2.291 80 G HA2 0.345 4.305 3.960 0.000 0.000 0.249 80 G HA3 0.345 4.305 3.960 0.000 0.000 0.249 80 G C -1.441 173.431 174.900 -0.048 0.000 1.340 80 G CA -0.982 44.072 45.100 -0.077 0.000 1.017 80 G HN 0.807 nan 8.290 nan 0.000 0.470 81 L N 2.393 123.592 121.223 -0.041 0.000 2.456 81 L HA 0.266 4.606 4.340 0.000 0.000 0.277 81 L C 2.203 179.064 176.870 -0.016 0.000 1.124 81 L CA 0.945 55.776 54.840 -0.015 0.000 0.880 81 L CB -0.405 41.652 42.059 -0.003 0.000 1.192 81 L HN 0.760 nan 8.230 nan 0.000 0.463 82 T N 2.442 117.000 114.554 0.007 0.000 2.720 82 T HA -0.217 4.133 4.350 0.000 0.000 0.268 82 T C 1.882 176.589 174.700 0.011 0.000 1.037 82 T CA 1.733 63.849 62.100 0.028 0.000 1.144 82 T CB 0.145 69.055 68.868 0.069 0.000 0.864 82 T HN 0.728 nan 8.240 nan 0.000 0.444 83 A N 1.854 124.685 122.820 0.019 0.000 1.902 83 A HA -0.164 4.156 4.320 0.000 0.000 0.217 83 A C 2.106 179.710 177.584 0.034 0.000 1.181 83 A CA 1.882 53.932 52.037 0.022 0.000 0.623 83 A CB -0.690 18.325 19.000 0.025 0.000 0.818 83 A HN 0.363 nan 8.150 nan 0.000 0.443 84 D N -0.025 120.406 120.400 0.052 0.000 2.097 84 D HA -0.011 4.629 4.640 0.000 0.000 0.195 84 D C 2.275 178.608 176.300 0.054 0.000 0.989 84 D CA 1.531 55.617 54.000 0.143 0.000 0.827 84 D CB -0.446 40.457 40.800 0.173 0.000 0.966 84 D HN 0.404 nan 8.370 nan 0.000 0.456 85 A N 1.140 123.940 122.820 -0.034 0.000 1.883 85 A HA -0.245 4.075 4.320 0.000 0.000 0.217 85 A C 2.023 179.564 177.584 -0.071 0.000 1.186 85 A CA 1.636 53.639 52.037 -0.057 0.000 0.624 85 A CB -0.604 18.340 19.000 -0.093 0.000 0.822 85 A HN 0.208 nan 8.150 nan 0.000 0.444 86 E N -0.460 119.659 120.200 -0.135 0.000 2.118 86 E HA -0.173 4.177 4.350 0.000 0.000 0.195 86 E C 1.932 178.472 176.600 -0.100 0.000 0.992 86 E CA 1.046 57.339 56.400 -0.179 0.000 0.804 86 E CB -0.284 29.344 29.700 -0.120 0.000 0.741 86 E HN 0.556 nan 8.360 nan 0.000 0.458 87 I N 1.157 121.700 120.570 -0.045 0.000 2.127 87 I HA -0.269 3.901 4.170 0.000 0.000 0.241 87 I C 2.484 178.535 176.117 -0.110 0.000 1.075 87 I CA 1.318 62.602 61.300 -0.027 0.000 1.334 87 I CB -1.033 37.017 38.000 0.084 0.000 1.040 87 I HN 0.160 nan 8.210 nan 0.000 0.405 88 L N 0.007 121.114 121.223 -0.194 0.000 2.093 88 L HA -0.181 4.159 4.340 0.000 0.000 0.208 88 L C 2.589 179.367 176.870 -0.154 0.000 1.085 88 L CA 1.175 55.883 54.840 -0.221 0.000 0.755 88 L CB -0.442 41.508 42.059 -0.182 0.000 0.904 88 L HN 0.144 nan 8.230 nan 0.000 0.435 89 I N 0.209 120.692 120.570 -0.145 0.000 2.226 89 I HA -0.311 3.859 4.170 0.000 0.000 0.245 89 I C 2.331 178.370 176.117 -0.131 0.000 1.100 89 I CA 1.530 62.709 61.300 -0.202 0.000 1.374 89 I CB -0.341 37.486 38.000 -0.289 0.000 1.057 89 I HN 0.360 nan 8.210 nan 0.000 0.413 90 N N 0.431 119.071 118.700 -0.100 0.000 2.120 90 N HA -0.215 4.525 4.740 0.000 0.000 0.188 90 N C 1.932 177.421 175.510 -0.034 0.000 1.024 90 N CA 2.215 55.234 53.050 -0.052 0.000 0.852 90 N CB -0.159 38.308 38.487 -0.033 0.000 1.003 90 N HN 0.403 nan 8.380 nan 0.000 0.424 91 T N -2.543 111.984 114.554 -0.044 0.000 2.904 91 T HA 0.085 4.435 4.350 0.000 0.000 0.267 91 T C 1.886 176.582 174.700 -0.007 0.000 1.059 91 T CA 1.098 63.186 62.100 -0.020 0.000 1.137 91 T CB -0.595 68.252 68.868 -0.034 0.000 0.879 91 T HN 0.228 nan 8.240 nan 0.000 0.467 92 A N 1.933 124.726 122.820 -0.045 0.000 1.898 92 A HA 0.028 4.348 4.320 0.000 0.000 0.216 92 A C 2.590 180.177 177.584 0.005 0.000 1.181 92 A CA 1.297 53.319 52.037 -0.025 0.000 0.620 92 A CB -0.661 18.277 19.000 -0.102 0.000 0.819 92 A HN 0.567 nan 8.150 nan 0.000 0.442 93 R N -0.595 119.895 120.500 -0.016 0.000 2.120 93 R HA -0.021 4.319 4.340 0.000 0.000 0.234 93 R C 1.841 178.155 176.300 0.022 0.000 1.123 93 R CA 1.453 57.553 56.100 -0.001 0.000 0.975 93 R CB -0.387 29.911 30.300 -0.003 0.000 0.866 93 R HN 0.580 nan 8.270 nan 0.000 0.446 94 I N -0.851 119.742 120.570 0.038 0.000 2.406 94 I HA -0.207 3.963 4.170 0.000 0.000 0.249 94 I C 2.362 178.540 176.117 0.100 0.000 1.122 94 I CA 0.987 62.321 61.300 0.056 0.000 1.431 94 I CB -0.278 37.752 38.000 0.051 0.000 1.087 94 I HN 0.184 nan 8.210 nan 0.000 0.424 95 H N 1.650 120.724 119.070 0.006 0.000 2.387 95 H HA -0.102 4.454 4.556 0.000 0.000 0.299 95 H C 2.118 177.480 175.328 0.057 0.000 1.090 95 H CA 1.600 57.664 56.048 0.026 0.000 1.332 95 H CB -0.026 29.734 29.762 -0.004 0.000 1.386 95 H HN 0.273 nan 8.280 nan 0.000 0.516 96 A N 0.465 123.249 122.820 -0.059 0.000 1.902 96 A HA -0.188 4.133 4.320 0.000 0.000 0.217 96 A C 2.274 179.854 177.584 -0.008 0.000 1.181 96 A CA 1.697 53.674 52.037 -0.099 0.000 0.623 96 A CB -0.332 18.636 19.000 -0.053 0.000 0.818 96 A HN 0.476 nan 8.150 nan 0.000 0.443 97 Q N 0.026 119.836 119.800 0.017 0.000 2.172 97 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 97 Q C 1.695 177.716 176.000 0.035 0.000 0.964 97 Q CA 1.159 56.982 55.803 0.032 0.000 0.855 97 Q CB -0.543 28.212 28.738 0.028 0.000 0.918 97 Q HN 0.661 nan 8.270 nan 0.000 0.444 98 N N 0.165 118.889 118.700 0.040 0.000 2.120 98 N HA -0.162 4.579 4.740 0.000 0.000 0.188 98 N C 1.678 177.194 175.510 0.010 0.000 1.024 98 N CA 0.929 53.999 53.050 0.034 0.000 0.852 98 N CB -0.481 38.062 38.487 0.094 0.000 1.003 98 N HN 0.310 nan 8.380 nan 0.000 0.424 99 Y N 1.269 121.516 120.300 -0.089 0.000 2.145 99 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 99 Y C 2.299 178.222 175.900 0.038 0.000 1.145 99 Y CA 1.095 59.185 58.100 -0.017 0.000 1.148 99 Y CB -0.418 37.969 38.460 -0.121 0.000 0.981 99 Y HN -0.025 nan 8.280 nan 0.000 0.507 100 L N 1.216 122.554 121.223 0.192 0.000 2.012 100 L HA -0.222 4.119 4.340 0.000 0.000 0.210 100 L C 2.362 179.238 176.870 0.010 0.000 1.073 100 L CA 2.230 57.144 54.840 0.125 0.000 0.748 100 L CB -0.978 41.138 42.059 0.096 0.000 0.891 100 L HN 0.254 nan 8.230 nan 0.000 0.431 101 K N -1.729 118.654 120.400 -0.028 0.000 2.148 101 K HA -0.137 4.183 4.320 0.000 0.000 0.204 101 K C 1.786 178.296 176.600 -0.150 0.000 1.050 101 K CA 1.714 57.961 56.287 -0.066 0.000 0.942 101 K CB -0.071 32.397 32.500 -0.053 0.000 0.724 101 K HN 0.422 nan 8.250 nan 0.000 0.446 102 T N -0.433 113.960 114.554 -0.269 0.000 2.770 102 T HA -0.078 4.272 4.350 0.000 0.000 0.263 102 T C 0.934 175.258 174.700 -0.627 0.000 1.039 102 T CA 1.207 62.994 62.100 -0.522 0.000 1.142 102 T CB -0.153 68.216 68.868 -0.832 0.000 0.868 102 T HN 0.263 nan 8.240 nan 0.000 0.435 103 Y N 0.413 120.545 120.300 -0.281 0.000 2.444 103 Y HA 0.393 4.943 4.550 0.000 0.000 0.249 103 Y C 1.012 176.842 175.900 -0.118 0.000 1.134 103 Y CA -0.978 56.977 58.100 -0.241 0.000 1.261 103 Y CB -0.007 38.201 38.460 -0.420 0.000 1.143 103 Y HN 0.038 nan 8.280 nan 0.000 0.523 104 N N 1.852 120.572 118.700 0.033 0.000 2.735 104 N HA -0.214 4.526 4.740 0.000 0.000 0.248 104 N C -0.919 174.643 175.510 0.086 0.000 1.083 104 N CA 1.175 54.253 53.050 0.047 0.000 0.703 104 N CB -1.078 37.424 38.487 0.025 0.000 1.005 104 N HN 0.568 nan 8.380 nan 0.000 0.550 105 E N -0.284 120.003 120.200 0.144 0.000 2.343 105 E HA 0.221 4.571 4.350 0.000 0.000 0.278 105 E C -1.177 175.568 176.600 0.241 0.000 0.910 105 E CA -0.818 55.683 56.400 0.168 0.000 0.757 105 E CB 1.435 31.239 29.700 0.173 0.000 1.218 105 E HN 0.011 nan 8.360 nan 0.000 0.435 106 D N 1.785 122.271 120.400 0.143 0.000 2.414 106 D HA 0.075 4.715 4.640 0.000 0.000 0.242 106 D C 0.079 176.387 176.300 0.014 0.000 1.129 106 D CA 0.161 54.217 54.000 0.093 0.000 0.885 106 D CB 0.908 41.737 40.800 0.048 0.000 1.198 106 D HN 0.371 nan 8.370 nan 0.000 0.437 107 I N 2.624 123.102 120.570 -0.153 0.000 2.598 107 I HA 0.039 4.209 4.170 0.000 0.000 0.284 107 I C -2.132 173.720 176.117 -0.442 0.000 1.140 107 I CA -1.323 59.577 61.300 -0.666 0.000 1.420 107 I CB 0.685 38.276 38.000 -0.683 0.000 1.387 107 I HN 0.051 nan 8.210 nan 0.000 0.553 108 P HA -0.033 nan 4.420 nan 0.000 0.266 108 P C 0.837 177.995 177.300 -0.236 0.000 1.195 108 P CA -0.227 62.717 63.100 -0.260 0.000 0.768 108 P CB 0.737 32.305 31.700 -0.220 0.000 0.838 109 V N 2.834 122.671 119.914 -0.129 0.000 2.282 109 V HA -0.273 3.847 4.120 0.000 0.000 0.249 109 V C 2.166 178.071 176.094 -0.315 0.000 1.057 109 V CA 2.172 64.396 62.300 -0.126 0.000 1.032 109 V CB -1.015 30.847 31.823 0.065 0.000 0.645 109 V HN 0.715 nan 8.190 nan 0.000 0.447 110 E N -0.142 119.876 120.200 -0.303 0.000 2.077 110 E HA -0.231 4.119 4.350 0.000 0.000 0.193 110 E C 2.157 178.484 176.600 -0.454 0.000 0.989 110 E CA 1.428 57.502 56.400 -0.543 0.000 0.800 110 E CB -0.103 29.435 29.700 -0.269 0.000 0.746 110 E HN 0.506 nan 8.360 nan 0.000 0.452 111 I N 1.520 121.915 120.570 -0.292 0.000 2.151 111 I HA -0.299 3.871 4.170 0.000 0.000 0.243 111 I C 2.498 178.484 176.117 -0.219 0.000 1.080 111 I CA 1.127 62.295 61.300 -0.222 0.000 1.339 111 I CB -0.584 37.267 38.000 -0.247 0.000 1.039 111 I HN 0.262 nan 8.210 nan 0.000 0.409 112 L N -0.470 120.585 121.223 -0.279 0.000 2.046 112 L HA -0.187 4.153 4.340 0.000 0.000 0.208 112 L C 2.445 179.098 176.870 -0.362 0.000 1.077 112 L CA 1.201 55.922 54.840 -0.199 0.000 0.747 112 L CB -0.117 41.815 42.059 -0.212 0.000 0.896 112 L HN 0.022 nan 8.230 nan 0.000 0.432 113 V N 0.190 119.703 119.914 -0.669 0.000 2.427 113 V HA -0.262 3.858 4.120 0.000 0.000 0.248 113 V C 2.738 178.285 176.094 -0.911 0.000 1.051 113 V CA 2.052 63.721 62.300 -1.052 0.000 1.048 113 V CB -0.768 30.155 31.823 -1.500 0.000 0.666 113 V HN 0.512 nan 8.190 nan 0.000 0.456 114 R N 0.161 120.152 120.500 -0.848 0.000 2.075 114 R HA -0.207 4.133 4.340 0.000 0.000 0.232 114 R C 2.466 178.587 176.300 -0.299 0.000 1.126 114 R CA 1.771 57.489 56.100 -0.637 0.000 0.963 114 R CB -0.206 29.892 30.300 -0.337 0.000 0.858 114 R HN 0.338 nan 8.270 nan 0.000 0.435 115 R N 1.056 121.410 120.500 -0.244 0.000 2.070 115 R HA -0.050 4.290 4.340 0.000 0.000 0.233 115 R C 2.233 178.430 176.300 -0.172 0.000 1.137 115 R CA 1.525 57.502 56.100 -0.205 0.000 0.945 115 R CB -1.015 29.098 30.300 -0.312 0.000 0.845 115 R HN 0.326 nan 8.270 nan 0.000 0.430 116 L N 0.042 121.160 121.223 -0.174 0.000 2.083 116 L HA -0.163 4.177 4.340 0.000 0.000 0.209 116 L C 2.008 178.852 176.870 -0.043 0.000 1.083 116 L CA 1.805 56.583 54.840 -0.104 0.000 0.752 116 L CB -0.268 41.749 42.059 -0.071 0.000 0.899 116 L HN 0.284 nan 8.230 nan 0.000 0.433 117 S N -0.621 115.035 115.700 -0.072 0.000 2.402 117 S HA -0.155 4.315 4.470 0.000 0.000 0.229 117 S C 1.374 176.010 174.600 0.060 0.000 1.021 117 S CA 1.027 59.247 58.200 0.033 0.000 0.974 117 S CB -0.195 63.032 63.200 0.045 0.000 0.800 117 S HN 0.457 nan 8.310 nan 0.000 0.484 118 D N 1.490 121.900 120.400 0.017 0.000 2.149 118 D HA 0.005 4.645 4.640 0.000 0.000 0.201 118 D C 1.862 178.208 176.300 0.077 0.000 0.972 118 D CA 0.566 54.594 54.000 0.047 0.000 0.835 118 D CB -0.192 40.616 40.800 0.013 0.000 0.966 118 D HN 0.249 nan 8.370 nan 0.000 0.476 119 I N 1.184 121.787 120.570 0.055 0.000 2.179 119 I HA -0.231 3.939 4.170 0.000 0.000 0.242 119 I C 2.140 178.388 176.117 0.218 0.000 1.088 119 I CA 1.195 62.567 61.300 0.120 0.000 1.357 119 I CB -0.726 37.289 38.000 0.026 0.000 1.051 119 I HN 0.040 nan 8.210 nan 0.000 0.409 120 K N 0.208 120.686 120.400 0.130 0.000 2.032 120 K HA -0.233 4.087 4.320 0.000 0.000 0.209 120 K C 2.138 178.861 176.600 0.206 0.000 1.048 120 K CA 1.228 57.624 56.287 0.182 0.000 0.927 120 K CB -0.274 32.301 32.500 0.125 0.000 0.712 120 K HN 0.279 nan 8.250 nan 0.000 0.441 121 Q N 0.687 120.572 119.800 0.143 0.000 2.181 121 Q HA -0.144 4.196 4.340 0.000 0.000 0.205 121 Q C 2.009 178.040 176.000 0.051 0.000 0.980 121 Q CA 1.923 57.785 55.803 0.097 0.000 0.862 121 Q CB -0.305 28.486 28.738 0.089 0.000 0.905 121 Q HN 0.428 nan 8.270 nan 0.000 0.429 122 G N -0.449 108.397 108.800 0.077 0.000 2.446 122 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 122 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 122 G C 0.939 175.618 174.900 -0.368 0.000 1.168 122 G CA 0.745 45.761 45.100 -0.141 0.000 0.771 122 G HN 0.407 nan 8.290 nan 0.000 0.551 123 Y N 1.036 121.247 120.300 -0.150 0.000 2.651 123 Y HA 0.009 4.559 4.550 0.000 0.000 0.296 123 Y C 2.932 178.736 175.900 -0.160 0.000 1.150 123 Y CA 1.260 59.277 58.100 -0.139 0.000 1.348 123 Y CB -0.162 38.282 38.460 -0.027 0.000 0.983 123 Y HN 0.136 nan 8.280 nan 0.000 0.555 124 T N -1.609 112.915 114.554 -0.051 0.000 3.037 124 T HA -0.049 4.301 4.350 0.000 0.000 0.252 124 T C 1.686 176.290 174.700 -0.161 0.000 1.073 124 T CA 0.730 62.780 62.100 -0.082 0.000 1.091 124 T CB 0.197 69.042 68.868 -0.037 0.000 0.935 124 T HN 0.352 nan 8.240 nan 0.000 0.488 125 Q N -0.047 119.619 119.800 -0.224 0.000 2.280 125 Q HA 0.121 4.461 4.340 0.000 0.000 0.244 125 Q C -0.389 175.562 176.000 -0.081 0.000 0.847 125 Q CA -0.055 55.661 55.803 -0.145 0.000 0.945 125 Q CB 0.613 29.337 28.738 -0.022 0.000 1.115 125 Q HN 0.744 nan 8.270 nan 0.000 0.513 126 H N -5.280 113.742 119.070 -0.081 0.000 3.014 126 H HA 0.583 5.139 4.556 0.000 0.000 0.337 126 H C 0.331 175.575 175.328 -0.140 0.000 1.320 126 H CA -0.280 55.713 56.048 -0.090 0.000 1.128 126 H CB 0.868 30.587 29.762 -0.072 0.000 1.862 126 H HN 0.013 nan 8.280 nan 0.000 0.536 127 G N -0.691 108.134 108.800 0.041 0.000 2.234 127 G HA2 0.024 3.984 3.960 0.000 0.000 0.235 127 G HA3 0.024 3.984 3.960 0.000 0.000 0.235 127 G C 1.353 176.206 174.900 -0.077 0.000 0.997 127 G CA 0.811 45.882 45.100 -0.050 0.000 0.623 127 G HN 2.041 nan 8.290 nan 0.000 0.514 128 G N -0.333 108.424 108.800 -0.071 0.000 2.203 128 G HA2 -0.205 3.755 3.960 0.000 0.000 0.263 128 G HA3 -0.205 3.755 3.960 0.000 0.000 0.263 128 G C 0.380 175.251 174.900 -0.049 0.000 1.012 128 G CA 1.139 46.209 45.100 -0.049 0.000 0.749 128 G HN 1.412 nan 8.290 nan 0.000 0.512 129 L N -0.592 120.587 121.223 -0.075 0.000 2.358 129 L HA 0.638 4.978 4.340 0.000 0.000 0.268 129 L C 1.347 178.219 176.870 0.003 0.000 1.032 129 L CA -1.448 53.373 54.840 -0.032 0.000 0.805 129 L CB 1.043 43.089 42.059 -0.021 0.000 1.253 129 L HN 0.398 nan 8.230 nan 0.000 0.452 130 R N 0.502 120.997 120.500 -0.008 0.000 2.641 130 R HA 0.423 4.763 4.340 0.000 0.000 0.269 130 R C -2.627 173.639 176.300 -0.056 0.000 1.074 130 R CA -1.321 54.763 56.100 -0.027 0.000 1.133 130 R CB -0.262 30.009 30.300 -0.048 0.000 1.029 130 R HN 0.224 nan 8.270 nan 0.000 0.488 131 P HA 0.127 nan 4.420 nan 0.000 0.277 131 P C -0.971 176.188 177.300 -0.234 0.000 1.271 131 P CA -0.480 62.577 63.100 -0.072 0.000 0.795 131 P CB 0.327 32.041 31.700 0.024 0.000 1.101 132 F N -0.528 119.331 119.950 -0.152 0.000 2.427 132 F HA 0.364 4.891 4.527 0.000 0.000 0.352 132 F C 1.709 177.439 175.800 -0.117 0.000 1.100 132 F CA 0.167 58.068 58.000 -0.165 0.000 1.191 132 F CB 0.084 38.953 39.000 -0.218 0.000 1.128 132 F HN 0.254 nan 8.300 nan 0.000 0.533 133 G N 3.283 112.110 108.800 0.045 0.000 3.458 133 G HA2 0.445 4.405 3.960 0.000 0.000 0.256 133 G HA3 0.445 4.405 3.960 0.000 0.000 0.256 133 G C -0.810 174.060 174.900 -0.050 0.000 0.938 133 G CA -0.081 45.020 45.100 0.002 0.000 1.890 133 G HN 0.429 nan 8.290 nan 0.000 0.639 134 V N -0.132 119.725 119.914 -0.096 0.000 2.971 134 V HA 0.666 4.786 4.120 0.000 0.000 0.309 134 V C -0.353 175.539 176.094 -0.337 0.000 1.130 134 V CA -0.763 61.365 62.300 -0.287 0.000 0.964 134 V CB 2.441 33.977 31.823 -0.478 0.000 1.029 134 V HN 0.309 nan 8.190 nan 0.000 0.427 135 S N 2.553 118.002 115.700 -0.418 0.000 2.557 135 S HA 0.807 5.277 4.470 0.000 0.000 0.291 135 S C -1.214 173.146 174.600 -0.400 0.000 1.116 135 S CA -0.347 57.681 58.200 -0.286 0.000 0.992 135 S CB 1.179 64.297 63.200 -0.136 0.000 1.028 135 S HN 0.467 nan 8.310 nan 0.000 0.484 136 F N 1.994 121.872 119.950 -0.120 0.000 2.538 136 F HA 0.632 5.159 4.527 0.000 0.000 0.325 136 F C -0.007 175.639 175.800 -0.257 0.000 1.066 136 F CA -0.956 56.858 58.000 -0.309 0.000 0.946 136 F CB 1.343 39.913 39.000 -0.718 0.000 1.199 136 F HN 0.285 nan 8.300 nan 0.000 0.473 137 I N 2.716 123.259 120.570 -0.045 0.000 2.418 137 I HA 0.269 4.439 4.170 0.000 0.000 0.287 137 I C -1.364 174.728 176.117 -0.042 0.000 1.008 137 I CA -0.777 60.538 61.300 0.024 0.000 1.104 137 I CB 1.336 39.332 38.000 -0.007 0.000 1.264 137 I HN 0.440 nan 8.210 nan 0.000 0.438 138 Y N 4.829 125.226 120.300 0.161 0.000 2.328 138 Y HA 0.660 5.210 4.550 0.000 0.000 0.337 138 Y C 0.387 176.370 175.900 0.139 0.000 1.008 138 Y CA -0.898 57.274 58.100 0.121 0.000 1.129 138 Y CB 1.650 40.183 38.460 0.122 0.000 1.185 138 Y HN 0.544 nan 8.280 nan 0.000 0.476 139 A N 2.504 125.461 122.820 0.227 0.000 2.291 139 A HA 0.879 5.199 4.320 0.000 0.000 0.311 139 A C 0.022 177.725 177.584 0.198 0.000 1.224 139 A CA -0.046 52.099 52.037 0.180 0.000 0.821 139 A CB 0.456 19.512 19.000 0.093 0.000 1.172 139 A HN 0.917 nan 8.150 nan 0.000 0.494 140 G N -0.051 108.890 108.800 0.235 0.000 2.687 140 G HA2 0.579 4.539 3.960 0.000 0.000 0.291 140 G HA3 0.579 4.539 3.960 0.000 0.000 0.291 140 G C -2.021 173.039 174.900 0.267 0.000 1.420 140 G CA -0.482 44.752 45.100 0.224 0.000 0.796 140 G HN 1.107 nan 8.290 nan 0.000 0.485 141 Y N 0.874 121.216 120.300 0.070 0.000 2.470 141 Y HA 0.561 5.111 4.550 0.000 0.000 0.341 141 Y C -1.511 174.366 175.900 -0.039 0.000 1.021 141 Y CA -0.871 57.209 58.100 -0.032 0.000 1.025 141 Y CB 2.157 40.522 38.460 -0.158 0.000 1.266 141 Y HN 0.908 nan 8.280 nan 0.000 0.448 142 D N 1.835 121.734 120.400 -0.835 0.000 2.579 142 D HA 0.201 4.841 4.640 0.000 0.000 0.257 142 D C -0.594 175.236 176.300 -0.783 0.000 1.176 142 D CA -0.664 53.017 54.000 -0.533 0.000 0.914 142 D CB 1.117 41.775 40.800 -0.236 0.000 1.431 142 D HN 0.431 nan 8.370 nan 0.000 0.454 143 D N -0.525 119.662 120.400 -0.355 0.000 2.324 143 D HA -0.074 4.566 4.640 0.000 0.000 0.235 143 D C 0.854 177.014 176.300 -0.234 0.000 1.095 143 D CA -0.003 53.855 54.000 -0.238 0.000 0.871 143 D CB 0.003 40.765 40.800 -0.062 0.000 0.906 143 D HN 0.477 nan 8.370 nan 0.000 0.522 144 R N -0.467 119.853 120.500 -0.300 0.000 2.397 144 R HA 0.334 4.674 4.340 0.000 0.000 0.241 144 R C 0.496 176.501 176.300 -0.491 0.000 0.914 144 R CA 0.233 56.096 56.100 -0.395 0.000 1.071 144 R CB 0.510 30.523 30.300 -0.477 0.000 1.116 144 R HN 0.225 nan 8.270 nan 0.000 0.524 145 G N -0.676 107.944 108.800 -0.301 0.000 2.635 145 G HA2 0.109 4.069 3.960 0.000 0.000 0.194 145 G HA3 0.109 4.069 3.960 0.000 0.000 0.194 145 G C -1.553 173.159 174.900 -0.313 0.000 1.198 145 G CA -0.740 44.055 45.100 -0.508 0.000 0.972 145 G HN 0.037 nan 8.290 nan 0.000 0.520 146 Y N 1.772 122.189 120.300 0.195 0.000 2.620 146 Y HA 0.449 4.999 4.550 0.000 0.000 0.330 146 Y C 0.974 176.917 175.900 0.072 0.000 1.186 146 Y CA 0.650 58.870 58.100 0.200 0.000 1.467 146 Y CB 0.520 39.101 38.460 0.203 0.000 1.262 146 Y HN 0.263 nan 8.280 nan 0.000 0.550 147 Q N 2.341 122.266 119.800 0.208 0.000 2.389 147 Q HA 0.645 4.985 4.340 0.000 0.000 0.277 147 Q C -1.855 174.142 176.000 -0.005 0.000 1.082 147 Q CA -1.175 54.632 55.803 0.007 0.000 0.810 147 Q CB 2.906 31.649 28.738 0.009 0.000 1.374 147 Q HN 0.500 nan 8.270 nan 0.000 0.422 148 L N 2.103 123.206 121.223 -0.200 0.000 2.409 148 L HA 0.577 4.917 4.340 0.000 0.000 0.272 148 L C -1.936 174.845 176.870 -0.148 0.000 0.980 148 L CA -0.212 54.604 54.840 -0.040 0.000 0.826 148 L CB 1.216 43.293 42.059 0.029 0.000 1.268 148 L HN 0.595 nan 8.230 nan 0.000 0.407 149 Y N 1.659 122.137 120.300 0.297 0.000 2.634 149 Y HA 0.805 5.355 4.550 0.000 0.000 0.340 149 Y C 0.086 176.299 175.900 0.521 0.000 1.058 149 Y CA -0.808 57.520 58.100 0.380 0.000 1.081 149 Y CB 2.581 41.163 38.460 0.203 0.000 1.295 149 Y HN 0.441 nan 8.280 nan 0.000 0.487 150 T N 1.231 116.237 114.554 0.753 0.000 2.993 150 T HA 0.588 4.938 4.350 0.000 0.000 0.312 150 T C -1.558 173.488 174.700 0.577 0.000 1.115 150 T CA -0.784 61.660 62.100 0.574 0.000 1.027 150 T CB 0.758 69.845 68.868 0.365 0.000 1.116 150 T HN 0.718 nan 8.240 nan 0.000 0.464 151 S N 3.096 119.110 115.700 0.524 0.000 2.549 151 S HA 0.867 5.337 4.470 0.000 0.000 0.280 151 S C -0.719 174.033 174.600 0.253 0.000 1.109 151 S CA -0.961 57.500 58.200 0.436 0.000 0.905 151 S CB 1.715 65.234 63.200 0.532 0.000 1.081 151 S HN 0.890 nan 8.310 nan 0.000 0.477 152 N N -0.117 118.692 118.700 0.182 0.000 2.761 152 N HA 0.654 5.394 4.740 0.000 0.000 0.283 152 N C -2.755 172.802 175.510 0.079 0.000 1.377 152 N CA -2.148 50.953 53.050 0.084 0.000 0.791 152 N CB 0.082 38.610 38.487 0.069 0.000 1.540 152 N HN 0.229 nan 8.380 nan 0.000 0.539 153 P HA -0.234 nan 4.420 nan 0.000 0.218 153 P C 0.933 178.280 177.300 0.078 0.000 1.150 153 P CA 2.013 65.150 63.100 0.062 0.000 0.841 153 P CB -0.017 31.707 31.700 0.039 0.000 0.784 154 S N -2.225 113.518 115.700 0.070 0.000 2.453 154 S HA 0.081 4.551 4.470 0.000 0.000 0.231 154 S C 1.770 176.424 174.600 0.090 0.000 1.005 154 S CA 0.980 59.219 58.200 0.065 0.000 0.949 154 S CB -1.226 62.008 63.200 0.057 0.000 0.774 154 S HN 0.310 nan 8.310 nan 0.000 0.510 155 G N 1.234 110.107 108.800 0.121 0.000 2.159 155 G HA2 -0.246 3.714 3.960 0.000 0.000 0.227 155 G HA3 -0.246 3.714 3.960 0.000 0.000 0.227 155 G C -0.156 174.857 174.900 0.188 0.000 0.986 155 G CA 0.024 45.212 45.100 0.147 0.000 0.651 155 G HN 0.695 nan 8.290 nan 0.000 0.523 156 N N -0.046 118.756 118.700 0.169 0.000 2.524 156 N HA 0.623 5.363 4.740 0.000 0.000 0.283 156 N C -0.258 175.413 175.510 0.267 0.000 1.142 156 N CA -0.373 52.772 53.050 0.159 0.000 0.984 156 N CB 0.583 39.125 38.487 0.092 0.000 1.155 156 N HN 0.542 nan 8.380 nan 0.000 0.467 157 Y N -0.707 119.653 120.300 0.100 0.000 2.562 157 Y HA 0.608 5.158 4.550 0.000 0.000 0.345 157 Y C -1.100 174.886 175.900 0.144 0.000 1.045 157 Y CA -0.906 57.284 58.100 0.149 0.000 1.028 157 Y CB 1.256 39.763 38.460 0.079 0.000 1.297 157 Y HN 0.445 nan 8.280 nan 0.000 0.463 158 T N -0.537 114.208 114.554 0.318 0.000 2.843 158 T HA 0.782 5.132 4.350 0.000 0.000 0.302 158 T C -0.405 174.364 174.700 0.116 0.000 1.232 158 T CA -0.501 61.634 62.100 0.057 0.000 1.009 158 T CB 1.335 70.129 68.868 -0.124 0.000 1.254 158 T HN 1.352 nan 8.240 nan 0.000 0.504 159 G N -0.403 108.220 108.800 -0.294 0.000 2.389 159 G HA2 0.633 4.593 3.960 0.000 0.000 0.328 159 G HA3 0.633 4.593 3.960 0.000 0.000 0.328 159 G C -1.749 172.697 174.900 -0.757 0.000 1.133 159 G CA -0.950 43.882 45.100 -0.447 0.000 0.891 159 G HN 0.670 nan 8.290 nan 0.000 0.485 160 W N -0.237 120.943 121.300 -0.201 0.000 3.047 160 W HA 0.542 5.202 4.660 -0.000 0.000 0.341 160 W C 0.845 177.246 176.519 -0.196 0.000 1.225 160 W CA -0.873 56.373 57.345 -0.165 0.000 1.150 160 W CB 2.081 31.464 29.460 -0.128 0.000 1.470 160 W HN 0.458 nan 8.180 nan 0.000 0.578 161 K N 0.872 121.285 120.400 0.022 0.000 2.276 161 K HA 0.541 4.861 4.320 0.000 0.000 0.198 161 K C 0.204 176.601 176.600 -0.338 0.000 1.052 161 K CA 0.599 56.777 56.287 -0.183 0.000 0.984 161 K CB 0.690 32.993 32.500 -0.328 0.000 0.836 161 K HN 0.319 nan 8.250 nan 0.000 0.490 162 A N 1.148 123.810 122.820 -0.263 0.000 2.566 162 A HA 0.645 4.965 4.320 0.000 0.000 0.297 162 A C -1.521 175.948 177.584 -0.192 0.000 1.059 162 A CA -0.609 51.272 52.037 -0.259 0.000 0.691 162 A CB 1.565 20.317 19.000 -0.414 0.000 1.282 162 A HN 0.058 nan 8.150 nan 0.000 0.401 163 I N 0.631 121.047 120.570 -0.258 0.000 3.033 163 I HA 0.649 4.819 4.170 0.000 0.000 0.306 163 I C -1.125 174.791 176.117 -0.335 0.000 1.473 163 I CA 0.002 61.022 61.300 -0.467 0.000 0.951 163 I CB 2.405 39.854 38.000 -0.919 0.000 1.338 163 I HN 1.225 nan 8.210 nan 0.000 0.518 164 S N 3.680 119.167 115.700 -0.355 0.000 2.588 164 S HA 0.907 5.377 4.470 0.000 0.000 0.275 164 S C -0.933 173.534 174.600 -0.221 0.000 1.130 164 S CA -0.550 57.511 58.200 -0.231 0.000 0.855 164 S CB 2.007 65.103 63.200 -0.174 0.000 1.116 164 S HN 0.973 nan 8.310 nan 0.000 0.472 165 V N -1.713 118.107 119.914 -0.157 0.000 3.078 165 V HA 1.036 5.156 4.120 0.000 0.000 0.311 165 V C 0.603 176.634 176.094 -0.106 0.000 1.138 165 V CA 0.144 62.365 62.300 -0.131 0.000 1.007 165 V CB 0.646 32.401 31.823 -0.113 0.000 1.045 165 V HN 2.406 nan 8.190 nan 0.000 0.432 166 G N 1.099 109.840 108.800 -0.098 0.000 2.464 166 G HA2 0.374 4.334 3.960 0.000 0.000 0.216 166 G HA3 0.374 4.334 3.960 0.000 0.000 0.216 166 G C 0.242 175.088 174.900 -0.089 0.000 1.186 166 G CA -0.088 44.961 45.100 -0.086 0.000 1.010 166 G HN 2.393 nan 8.290 nan 0.000 0.585 167 A N 0.076 122.853 122.820 -0.070 0.000 2.407 167 A HA 0.559 4.879 4.320 0.000 0.000 0.248 167 A C 1.092 178.641 177.584 -0.059 0.000 1.082 167 A CA 0.961 52.959 52.037 -0.065 0.000 0.785 167 A CB -0.195 18.788 19.000 -0.029 0.000 1.020 167 A HN 1.915 nan 8.150 nan 0.000 0.489 168 N N 0.848 119.514 118.700 -0.057 0.000 2.714 168 N HA -0.186 4.555 4.740 0.000 0.000 0.252 168 N C 0.931 176.406 175.510 -0.059 0.000 1.014 168 N CA 1.348 54.370 53.050 -0.047 0.000 0.735 168 N CB -1.784 36.684 38.487 -0.031 0.000 0.924 168 N HN 1.022 nan 8.380 nan 0.000 0.540 169 T N -4.910 109.599 114.554 -0.075 0.000 2.985 169 T HA -0.042 4.308 4.350 0.000 0.000 0.266 169 T C 1.827 176.477 174.700 -0.083 0.000 1.076 169 T CA 1.273 63.317 62.100 -0.094 0.000 1.135 169 T CB 0.108 68.905 68.868 -0.118 0.000 0.890 169 T HN 0.264 nan 8.240 nan 0.000 0.480 170 S N 1.588 117.251 115.700 -0.062 0.000 2.348 170 S HA -0.020 4.450 4.470 0.000 0.000 0.221 170 S C 2.460 177.038 174.600 -0.037 0.000 1.033 170 S CA 1.406 59.579 58.200 -0.045 0.000 1.010 170 S CB -0.985 62.197 63.200 -0.032 0.000 0.891 170 S HN 0.730 nan 8.310 nan 0.000 0.442 171 A N 1.539 124.339 122.820 -0.033 0.000 1.858 171 A HA 0.191 4.511 4.320 0.000 0.000 0.216 171 A C 2.509 180.076 177.584 -0.029 0.000 1.190 171 A CA 1.986 54.009 52.037 -0.024 0.000 0.617 171 A CB -1.556 17.432 19.000 -0.020 0.000 0.827 171 A HN 0.795 nan 8.150 nan 0.000 0.443 172 A N -1.345 121.451 122.820 -0.042 0.000 1.948 172 A HA -0.244 4.076 4.320 0.000 0.000 0.220 172 A C 2.148 179.697 177.584 -0.058 0.000 1.177 172 A CA 2.271 54.279 52.037 -0.048 0.000 0.636 172 A CB -0.523 18.438 19.000 -0.065 0.000 0.815 172 A HN 0.512 nan 8.150 nan 0.000 0.449 173 Q N -0.680 119.076 119.800 -0.073 0.000 2.079 173 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 173 Q C 2.154 178.133 176.000 -0.036 0.000 0.974 173 Q CA 2.285 58.040 55.803 -0.081 0.000 0.840 173 Q CB -0.844 27.834 28.738 -0.100 0.000 0.898 173 Q HN 0.613 nan 8.270 nan 0.000 0.430 174 T N 0.721 115.262 114.554 -0.021 0.000 2.788 174 T HA -0.096 4.255 4.350 0.000 0.000 0.268 174 T C 1.672 176.377 174.700 0.007 0.000 1.044 174 T CA 1.174 63.273 62.100 -0.001 0.000 1.139 174 T CB -0.206 68.661 68.868 -0.001 0.000 0.867 174 T HN 0.209 nan 8.240 nan 0.000 0.454 175 L N 0.231 121.455 121.223 0.001 0.000 2.056 175 L HA -0.021 4.319 4.340 0.000 0.000 0.207 175 L C 2.454 179.340 176.870 0.026 0.000 1.078 175 L CA 1.081 55.928 54.840 0.012 0.000 0.749 175 L CB -0.591 41.471 42.059 0.006 0.000 0.901 175 L HN 0.259 nan 8.230 nan 0.000 0.433 176 L N -0.586 120.646 121.223 0.015 0.000 2.056 176 L HA -0.229 4.111 4.340 0.000 0.000 0.207 176 L C 2.673 179.588 176.870 0.074 0.000 1.078 176 L CA 1.255 56.115 54.840 0.033 0.000 0.749 176 L CB -0.468 41.575 42.059 -0.026 0.000 0.901 176 L HN 0.336 nan 8.230 nan 0.000 0.433 177 Q N -0.171 119.659 119.800 0.049 0.000 2.291 177 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 177 Q C 2.255 178.307 176.000 0.088 0.000 0.976 177 Q CA 1.335 57.184 55.803 0.076 0.000 0.875 177 Q CB 0.039 28.809 28.738 0.053 0.000 0.927 177 Q HN 0.469 nan 8.270 nan 0.000 0.450 178 M N -0.330 119.310 119.600 0.066 0.000 2.193 178 M HA -0.106 4.374 4.480 0.000 0.000 0.265 178 M C 0.237 176.575 176.300 0.062 0.000 1.071 178 M CA 1.432 56.764 55.300 0.055 0.000 1.140 178 M CB 0.482 33.104 32.600 0.037 0.000 1.369 178 M HN 0.087 nan 8.290 nan 0.000 0.423 179 D N -1.177 119.270 120.400 0.078 0.000 2.431 179 D HA 0.052 4.692 4.640 0.000 0.000 0.213 179 D C -0.545 175.810 176.300 0.091 0.000 1.130 179 D CA -0.022 54.019 54.000 0.068 0.000 0.834 179 D CB 0.101 40.933 40.800 0.053 0.000 0.985 179 D HN 0.268 nan 8.370 nan 0.000 0.504 180 Y N 3.175 123.485 120.300 0.016 0.000 2.346 180 Y HA 0.182 4.732 4.550 0.000 0.000 0.330 180 Y C 0.137 176.049 175.900 0.019 0.000 1.178 180 Y CA -0.433 57.678 58.100 0.018 0.000 1.331 180 Y CB 0.569 39.044 38.460 0.025 0.000 1.253 180 Y HN -0.221 nan 8.280 nan 0.000 0.529 181 K N 3.447 123.342 120.400 -0.841 0.000 2.535 181 K HA 0.313 4.633 4.320 0.000 0.000 0.250 181 K C -0.514 175.640 176.600 -0.744 0.000 0.948 181 K CA -0.835 55.115 56.287 -0.562 0.000 0.796 181 K CB 1.830 34.173 32.500 -0.260 0.000 1.216 181 K HN 0.425 nan 8.250 nan 0.000 0.432 182 D N 2.202 122.354 120.400 -0.413 0.000 2.200 182 D HA -0.251 4.389 4.640 0.000 0.000 0.192 182 D C 0.682 176.899 176.300 -0.138 0.000 1.008 182 D CA 2.381 56.272 54.000 -0.182 0.000 0.872 182 D CB -0.126 40.661 40.800 -0.022 0.000 0.923 182 D HN 0.874 nan 8.370 nan 0.000 0.447 183 D N -1.093 119.225 120.400 -0.136 0.000 2.325 183 D HA 0.023 4.663 4.640 0.000 0.000 0.234 183 D C 0.713 176.959 176.300 -0.091 0.000 1.122 183 D CA -0.169 53.784 54.000 -0.078 0.000 0.850 183 D CB -0.336 40.434 40.800 -0.050 0.000 0.921 183 D HN 0.125 nan 8.370 nan 0.000 0.513 184 M N 0.315 119.819 119.600 -0.159 0.000 2.198 184 M HA 0.055 4.535 4.480 0.000 0.000 0.292 184 M C 0.642 176.914 176.300 -0.047 0.000 1.150 184 M CA 0.388 55.616 55.300 -0.120 0.000 1.168 184 M CB 0.610 33.112 32.600 -0.164 0.000 1.388 184 M HN -0.059 nan 8.290 nan 0.000 0.447 185 K N 0.622 121.008 120.400 -0.024 0.000 2.328 185 K HA 0.299 4.619 4.320 0.000 0.000 0.246 185 K C 0.342 176.946 176.600 0.006 0.000 0.955 185 K CA -0.439 55.844 56.287 -0.006 0.000 0.817 185 K CB 1.845 34.346 32.500 0.001 0.000 1.208 185 K HN 0.519 nan 8.250 nan 0.000 0.432 186 V N 2.485 122.400 119.914 0.002 0.000 2.277 186 V HA -0.332 3.788 4.120 0.000 0.000 0.253 186 V C 1.254 177.384 176.094 0.060 0.000 1.067 186 V CA 2.591 64.902 62.300 0.018 0.000 1.047 186 V CB -0.465 31.368 31.823 0.017 0.000 0.649 186 V HN 0.750 nan 8.190 nan 0.000 0.447 187 D N -0.435 120.000 120.400 0.058 0.000 2.178 187 D HA -0.133 4.507 4.640 0.000 0.000 0.201 187 D C 1.861 178.196 176.300 0.058 0.000 0.980 187 D CA 1.216 55.257 54.000 0.068 0.000 0.842 187 D CB -0.307 40.524 40.800 0.051 0.000 0.948 187 D HN 0.472 nan 8.370 nan 0.000 0.472 188 D N 0.277 120.701 120.400 0.040 0.000 2.097 188 D HA -0.070 4.570 4.640 0.000 0.000 0.197 188 D C 2.087 178.420 176.300 0.055 0.000 0.984 188 D CA 1.310 55.330 54.000 0.032 0.000 0.826 188 D CB -0.503 40.301 40.800 0.007 0.000 0.973 188 D HN 0.168 nan 8.370 nan 0.000 0.460 189 A N 0.898 123.758 122.820 0.066 0.000 1.902 189 A HA -0.151 4.169 4.320 0.000 0.000 0.217 189 A C 2.382 180.033 177.584 0.112 0.000 1.181 189 A CA 0.931 53.022 52.037 0.091 0.000 0.623 189 A CB -0.790 18.258 19.000 0.081 0.000 0.818 189 A HN 0.193 nan 8.150 nan 0.000 0.443 190 I N -0.775 119.879 120.570 0.140 0.000 2.163 190 I HA -0.290 3.880 4.170 0.000 0.000 0.243 190 I C 2.620 178.850 176.117 0.188 0.000 1.085 190 I CA 2.004 63.454 61.300 0.249 0.000 1.347 190 I CB -0.363 37.776 38.000 0.231 0.000 1.044 190 I HN 0.543 nan 8.210 nan 0.000 0.408 191 E N 1.104 121.365 120.200 0.100 0.000 2.072 191 E HA -0.223 4.127 4.350 0.000 0.000 0.191 191 E C 2.415 179.056 176.600 0.068 0.000 0.985 191 E CA 0.858 57.295 56.400 0.060 0.000 0.801 191 E CB 0.033 29.756 29.700 0.039 0.000 0.750 191 E HN 0.424 nan 8.360 nan 0.000 0.452 192 L N 0.295 121.564 121.223 0.076 0.000 2.046 192 L HA -0.184 4.156 4.340 0.000 0.000 0.208 192 L C 2.447 179.361 176.870 0.073 0.000 1.077 192 L CA 1.381 56.264 54.840 0.072 0.000 0.747 192 L CB -0.412 41.700 42.059 0.089 0.000 0.896 192 L HN 0.238 nan 8.230 nan 0.000 0.432 193 A N 0.087 122.965 122.820 0.096 0.000 1.865 193 A HA -0.227 4.093 4.320 0.000 0.000 0.217 193 A C 2.140 179.790 177.584 0.111 0.000 1.191 193 A CA 1.663 53.754 52.037 0.089 0.000 0.623 193 A CB -0.801 18.258 19.000 0.098 0.000 0.826 193 A HN 0.470 nan 8.150 nan 0.000 0.444 194 L N -0.794 120.517 121.223 0.147 0.000 2.046 194 L HA -0.202 4.138 4.340 0.000 0.000 0.208 194 L C 2.590 179.491 176.870 0.051 0.000 1.077 194 L CA 1.355 56.253 54.840 0.096 0.000 0.747 194 L CB -0.493 41.584 42.059 0.029 0.000 0.896 194 L HN 0.273 nan 8.230 nan 0.000 0.432 195 K N -0.241 120.185 120.400 0.043 0.000 2.026 195 K HA -0.103 4.217 4.320 0.000 0.000 0.208 195 K C 2.105 178.720 176.600 0.025 0.000 1.048 195 K CA 1.757 58.061 56.287 0.029 0.000 0.929 195 K CB -0.855 31.662 32.500 0.028 0.000 0.713 195 K HN 0.310 nan 8.250 nan 0.000 0.439 196 T N 2.606 117.177 114.554 0.028 0.000 2.708 196 T HA -0.087 4.263 4.350 0.000 0.000 0.266 196 T C 2.106 176.811 174.700 0.008 0.000 1.037 196 T CA 1.054 63.162 62.100 0.014 0.000 1.146 196 T CB -0.247 68.625 68.868 0.007 0.000 0.865 196 T HN 0.089 nan 8.240 nan 0.000 0.435 197 L N 0.753 121.986 121.223 0.016 0.000 2.046 197 L HA -0.092 4.248 4.340 0.000 0.000 0.208 197 L C 2.909 179.786 176.870 0.012 0.000 1.077 197 L CA 0.971 55.819 54.840 0.012 0.000 0.747 197 L CB -0.602 41.474 42.059 0.028 0.000 0.896 197 L HN 0.275 nan 8.230 nan 0.000 0.432 198 S N -0.246 115.465 115.700 0.018 0.000 2.400 198 S HA -0.195 4.275 4.470 0.000 0.000 0.232 198 S C 1.884 176.490 174.600 0.009 0.000 1.025 198 S CA 1.465 59.674 58.200 0.014 0.000 0.993 198 S CB -0.012 63.197 63.200 0.015 0.000 0.808 198 S HN 0.372 nan 8.310 nan 0.000 0.478 199 K N 0.418 120.823 120.400 0.008 0.000 2.323 199 K HA 0.063 4.383 4.320 0.000 0.000 0.197 199 K C 1.124 177.725 176.600 0.001 0.000 1.043 199 K CA 0.784 57.074 56.287 0.005 0.000 0.997 199 K CB 0.249 32.752 32.500 0.005 0.000 0.807 199 K HN 0.535 nan 8.250 nan 0.000 0.497 203 D N 0.718 121.118 120.400 0.001 0.000 2.349 203 D HA 0.178 4.818 4.640 0.000 0.000 0.214 203 D C 1.131 177.432 176.300 0.002 0.000 1.063 203 D CA 0.349 54.352 54.000 0.004 0.000 0.847 203 D CB 0.683 41.488 40.800 0.008 0.000 0.933 203 D HN 0.300 nan 8.370 nan 0.000 0.513 204 S N 0.264 115.965 115.700 0.001 0.000 2.661 204 S HA 0.227 4.697 4.470 0.000 0.000 0.162 204 S C 0.294 174.895 174.600 0.001 0.000 0.788 204 S CA -0.176 58.024 58.200 -0.001 0.000 1.003 204 S CB 0.822 64.020 63.200 -0.003 0.000 0.713 204 S HN 0.062 nan 8.310 nan 0.000 0.519 205 L N 2.901 124.135 121.223 0.018 0.000 2.529 205 L HA 0.427 4.767 4.340 0.000 0.000 0.260 205 L C -0.390 176.502 176.870 0.037 0.000 0.997 205 L CA -0.039 54.813 54.840 0.021 0.000 0.885 205 L CB 0.851 42.923 42.059 0.021 0.000 1.185 205 L HN 0.514 nan 8.230 nan 0.000 0.442 206 T N -0.577 114.000 114.554 0.040 0.000 2.912 206 T HA 0.277 4.627 4.350 0.000 0.000 0.280 206 T C 1.163 175.921 174.700 0.096 0.000 0.989 206 T CA 0.134 62.289 62.100 0.092 0.000 0.995 206 T CB 0.692 69.607 68.868 0.079 0.000 1.077 206 T HN 0.459 nan 8.240 nan 0.000 0.531 207 Y N 0.755 121.052 120.300 -0.004 0.000 2.242 207 Y HA -0.010 4.540 4.550 0.000 0.000 0.291 207 Y C 1.844 177.751 175.900 0.011 0.000 1.137 207 Y CA 1.288 59.388 58.100 0.001 0.000 1.181 207 Y CB -1.176 37.284 38.460 0.000 0.000 0.989 207 Y HN 0.667 nan 8.280 nan 0.000 0.527 208 D N 0.869 120.668 120.400 -1.002 0.000 2.392 208 D HA -0.161 4.479 4.640 0.000 0.000 0.228 208 D C 0.974 177.097 176.300 -0.295 0.000 1.003 208 D CA 0.647 54.199 54.000 -0.747 0.000 0.917 208 D CB -0.363 40.003 40.800 -0.725 0.000 0.890 208 D HN 0.510 nan 8.370 nan 0.000 0.532 209 R N -0.387 120.006 120.500 -0.179 0.000 2.577 209 R HA 0.425 4.765 4.340 0.000 0.000 0.344 209 R C -0.237 176.040 176.300 -0.038 0.000 1.037 209 R CA -0.184 55.864 56.100 -0.087 0.000 1.102 209 R CB 0.834 31.098 30.300 -0.059 0.000 1.313 209 R HN 0.093 nan 8.270 nan 0.000 0.561 210 L N 0.060 121.269 121.223 -0.024 0.000 2.393 210 L HA 0.482 4.822 4.340 0.000 0.000 0.260 210 L C -0.649 176.251 176.870 0.051 0.000 1.002 210 L CA -0.848 54.013 54.840 0.034 0.000 0.818 210 L CB 2.782 44.890 42.059 0.082 0.000 1.369 210 L HN -0.012 nan 8.230 nan 0.000 0.412 211 E N 1.250 121.488 120.200 0.063 0.000 2.272 211 E HA 0.555 4.905 4.350 0.000 0.000 0.269 211 E C -1.806 174.840 176.600 0.077 0.000 0.877 211 E CA -0.570 55.858 56.400 0.046 0.000 0.755 211 E CB 3.228 32.907 29.700 -0.034 0.000 1.192 211 E HN 0.219 nan 8.360 nan 0.000 0.422 212 F N 1.169 121.024 119.950 -0.158 0.000 2.591 212 F HA 0.674 5.201 4.527 0.000 0.000 0.309 212 F C -1.099 174.449 175.800 -0.420 0.000 1.098 212 F CA -0.338 57.437 58.000 -0.375 0.000 0.937 212 F CB 1.967 40.596 39.000 -0.618 0.000 1.250 212 F HN 0.570 nan 8.300 nan 0.000 0.447 213 A N 1.773 124.249 122.820 -0.574 0.000 2.594 213 A HA 0.825 5.145 4.320 0.000 0.000 0.295 213 A C -1.164 176.288 177.584 -0.221 0.000 1.071 213 A CA -0.387 51.514 52.037 -0.227 0.000 0.685 213 A CB 1.708 20.633 19.000 -0.125 0.000 1.285 213 A HN 0.838 nan 8.150 nan 0.000 0.405 214 T N -1.385 113.201 114.554 0.052 0.000 2.933 214 T HA 0.675 5.025 4.350 0.000 0.000 0.305 214 T C -1.199 173.527 174.700 0.044 0.000 1.092 214 T CA -0.388 61.751 62.100 0.065 0.000 1.008 214 T CB 1.078 70.090 68.868 0.240 0.000 1.102 214 T HN 0.485 nan 8.240 nan 0.000 0.469 215 I N 2.515 123.110 120.570 0.041 0.000 2.390 215 I HA 0.514 4.684 4.170 0.000 0.000 0.283 215 I C 0.629 176.831 176.117 0.140 0.000 1.016 215 I CA -0.367 60.989 61.300 0.093 0.000 1.151 215 I CB 1.101 39.206 38.000 0.176 0.000 1.293 215 I HN 0.621 nan 8.210 nan 0.000 0.458 216 R N 3.000 123.591 120.500 0.152 0.000 3.412 216 R HA 0.830 5.170 4.340 0.000 0.000 0.216 216 R C 0.607 177.027 176.300 0.200 0.000 1.677 216 R CA -0.370 55.834 56.100 0.173 0.000 0.931 216 R CB 0.572 30.956 30.300 0.140 0.000 2.019 216 R HN 0.480 nan 8.270 nan 0.000 0.537 217 A N -0.019 122.817 122.820 0.026 0.000 1.988 217 A HA 0.084 4.404 4.320 0.000 0.000 0.198 217 A C 1.077 178.664 177.584 0.005 0.000 1.507 217 A CA 0.226 52.273 52.037 0.018 0.000 0.901 217 A CB -0.243 18.769 19.000 0.020 0.000 1.007 217 A HN 0.694 nan 8.150 nan 0.000 0.502 218 N N 0.434 119.131 118.700 -0.004 0.000 2.441 218 N HA 0.066 4.806 4.740 0.000 0.000 0.225 218 N C 0.616 176.113 175.510 -0.022 0.000 1.208 218 N CA 0.671 53.713 53.050 -0.013 0.000 0.847 218 N CB -0.106 38.369 38.487 -0.019 0.000 1.121 218 N HN 0.570 nan 8.380 nan 0.000 0.479 219 E N -0.140 120.048 120.200 -0.021 0.000 3.213 219 E HA -0.368 3.982 4.350 0.000 0.000 0.374 219 E C -1.043 175.533 176.600 -0.039 0.000 1.500 219 E CA 1.770 58.156 56.400 -0.024 0.000 1.497 219 E CB -0.626 29.081 29.700 0.010 0.000 1.692 219 E HN 0.369 nan 8.360 nan 0.000 0.494 220 Y N 0.607 120.919 120.300 0.020 0.000 2.288 220 Y HA 0.235 4.785 4.550 0.000 0.000 0.319 220 Y C -1.552 174.393 175.900 0.075 0.000 1.349 220 Y CA -0.587 57.538 58.100 0.042 0.000 1.287 220 Y CB 0.644 39.123 38.460 0.032 0.000 1.296 220 Y HN 0.355 nan 8.280 nan 0.000 0.431 221 Q N 5.782 125.279 119.800 -0.504 0.000 2.241 221 Q HA 0.403 4.744 4.340 0.000 0.000 0.254 221 Q C -1.210 174.304 176.000 -0.811 0.000 0.917 221 Q CA -0.892 54.652 55.803 -0.432 0.000 0.919 221 Q CB 2.145 30.773 28.738 -0.184 0.000 1.237 221 Q HN 0.460 nan 8.270 nan 0.000 0.434 222 K N 3.707 123.866 120.400 -0.402 0.000 2.502 222 K HA 0.369 4.689 4.320 0.000 0.000 0.254 222 K C -1.120 175.570 176.600 0.150 0.000 0.947 222 K CA -0.419 55.747 56.287 -0.202 0.000 0.834 222 K CB 0.879 33.365 32.500 -0.024 0.000 1.112 222 K HN 0.611 nan 8.250 nan 0.000 0.427 223 I N 6.431 127.076 120.570 0.124 0.000 2.310 223 I HA 0.179 4.349 4.170 0.000 0.000 0.287 223 I C 0.028 176.338 176.117 0.321 0.000 1.073 223 I CA -0.627 60.792 61.300 0.197 0.000 1.216 223 I CB -0.004 38.035 38.000 0.066 0.000 1.415 223 I HN 0.537 nan 8.210 nan 0.000 0.480 224 F N 5.081 125.077 119.950 0.077 0.000 2.642 224 F HA -0.071 4.457 4.527 0.000 0.000 0.371 224 F C 1.213 177.057 175.800 0.074 0.000 1.120 224 F CA 0.132 58.189 58.000 0.095 0.000 1.331 224 F CB 0.455 39.543 39.000 0.148 0.000 1.044 224 F HN 0.390 nan 8.300 nan 0.000 0.594 225 K N 4.098 124.619 120.400 0.202 0.000 2.087 225 K HA 0.208 4.528 4.320 0.000 0.000 0.255 225 K C -1.815 174.884 176.600 0.165 0.000 0.988 225 K CA -1.601 54.769 56.287 0.138 0.000 0.915 225 K CB 0.824 33.370 32.500 0.076 0.000 1.043 225 K HN 0.168 nan 8.250 nan 0.000 0.457 226 P HA -0.313 nan 4.420 nan 0.000 0.218 226 P C 1.297 178.730 177.300 0.222 0.000 1.165 226 P CA 1.587 64.840 63.100 0.255 0.000 0.922 226 P CB 0.229 32.079 31.700 0.250 0.000 0.794 227 Q N 0.034 119.890 119.800 0.095 0.000 2.170 227 Q HA -0.206 4.134 4.340 0.000 0.000 0.203 227 Q C 1.926 177.919 176.000 -0.012 0.000 0.976 227 Q CA 1.802 57.593 55.803 -0.019 0.000 0.858 227 Q CB -0.810 27.913 28.738 -0.025 0.000 0.907 227 Q HN 0.355 nan 8.270 nan 0.000 0.433 228 E N -0.426 119.797 120.200 0.038 0.000 2.150 228 E HA -0.128 4.222 4.350 0.000 0.000 0.193 228 E C 1.959 178.635 176.600 0.127 0.000 0.985 228 E CA 1.168 57.587 56.400 0.030 0.000 0.814 228 E CB -0.100 29.580 29.700 -0.033 0.000 0.752 228 E HN 0.464 nan 8.360 nan 0.000 0.466 229 I N 1.217 121.896 120.570 0.182 0.000 2.286 229 I HA -0.232 3.938 4.170 0.000 0.000 0.245 229 I C 2.622 178.767 176.117 0.045 0.000 1.104 229 I CA 0.924 62.305 61.300 0.135 0.000 1.397 229 I CB -0.225 37.886 38.000 0.184 0.000 1.072 229 I HN 0.010 nan 8.210 nan 0.000 0.417 230 K N 1.066 121.474 120.400 0.015 0.000 2.074 230 K HA -0.242 4.078 4.320 0.000 0.000 0.209 230 K C 1.590 178.125 176.600 -0.107 0.000 1.048 230 K CA 2.012 58.211 56.287 -0.146 0.000 0.926 230 K CB -0.021 32.186 32.500 -0.489 0.000 0.713 230 K HN 0.248 nan 8.250 nan 0.000 0.444 231 D N 0.851 121.204 120.400 -0.078 0.000 2.081 231 D HA -0.190 4.450 4.640 0.000 0.000 0.194 231 D C 1.852 178.123 176.300 -0.049 0.000 0.986 231 D CA 1.149 55.111 54.000 -0.062 0.000 0.837 231 D CB -0.457 40.313 40.800 -0.050 0.000 0.985 231 D HN 0.237 nan 8.370 nan 0.000 0.448 232 I N 0.468 121.016 120.570 -0.037 0.000 2.502 232 I HA -0.234 3.936 4.170 0.000 0.000 0.258 232 I C 1.860 177.921 176.117 -0.093 0.000 1.172 232 I CA 0.863 62.128 61.300 -0.058 0.000 1.430 232 I CB -0.007 37.947 38.000 -0.076 0.000 1.086 232 I HN -0.068 nan 8.210 nan 0.000 0.440 233 L N -0.779 120.393 121.223 -0.085 0.000 2.131 233 L HA -0.036 4.304 4.340 0.000 0.000 0.206 233 L C 2.321 179.166 176.870 -0.043 0.000 1.087 233 L CA 1.422 56.222 54.840 -0.066 0.000 0.767 233 L CB -0.441 41.600 42.059 -0.031 0.000 0.917 233 L HN 0.126 nan 8.230 nan 0.000 0.441 234 V N -0.641 119.247 119.914 -0.044 0.000 2.407 234 V HA -0.170 3.950 4.120 0.000 0.000 0.245 234 V C 2.553 178.629 176.094 -0.029 0.000 1.041 234 V CA 1.103 63.382 62.300 -0.035 0.000 1.040 234 V CB -0.641 31.156 31.823 -0.042 0.000 0.671 234 V HN 0.333 nan 8.190 nan 0.000 0.455 235 K N 1.201 121.582 120.400 -0.032 0.000 2.020 235 K HA -0.181 4.139 4.320 0.000 0.000 0.212 235 K C 2.148 178.736 176.600 -0.019 0.000 1.050 235 K CA 2.157 58.430 56.287 -0.024 0.000 0.929 235 K CB -1.726 30.761 32.500 -0.022 0.000 0.714 235 K HN 0.675 nan 8.250 nan 0.000 0.443 236 T N -1.427 113.112 114.554 -0.025 0.000 3.139 236 T HA 0.100 4.450 4.350 0.000 0.000 0.267 236 T C 1.051 175.744 174.700 -0.012 0.000 1.164 236 T CA 0.725 62.814 62.100 -0.018 0.000 1.075 236 T CB -0.684 68.167 68.868 -0.028 0.000 0.904 236 T HN 0.456 nan 8.240 nan 0.000 0.540 237 G N 1.010 109.802 108.800 -0.014 0.000 2.341 237 G HA2 -0.160 3.800 3.960 0.000 0.000 0.278 237 G HA3 -0.160 3.800 3.960 0.000 0.000 0.278 237 G C 0.322 175.218 174.900 -0.007 0.000 1.111 237 G CA 0.124 45.218 45.100 -0.009 0.000 0.982 237 G HN 0.609 nan 8.290 nan 0.000 0.502 238 I N -0.875 119.689 120.570 -0.009 0.000 4.779 238 I HA 0.051 4.221 4.170 0.000 0.000 0.339 238 I C 1.306 177.422 176.117 -0.001 0.000 1.293 238 I CA 0.430 61.727 61.300 -0.004 0.000 1.324 238 I CB -0.101 37.897 38.000 -0.004 0.000 1.424 238 I HN 0.352 nan 8.210 nan 0.000 0.489 239 T N 0.000 114.549 114.554 -0.009 0.000 3.816 239 T HA 0.000 4.350 4.350 0.000 0.000 0.228 239 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 239 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658