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 2x27_1_X DATA FIRST_RESID 1 DATA SEQUENCE DIQGHKAGDF IIRGGFATVD PDDSSSDIKL DGAKQRGTKA TVDSDTQLGL DATA SEQUENCE TFTYMFADKW GVELVAATPF NHQVDVKGLX XXLDGKLADI KQLPPTLLLQ DATA SEQUENCE YYPMGGTNSA FQPYGGLGVN YTTFFDEDLA SNRKAQGFSS MKLQDSWGLA DATA SEQUENCE GELGFDYMLN EHALFNMAVW YMDIDTKASI NGPSALGVNK TKVDVDVDPW DATA SEQUENCE VYMIGFGYKF HA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.238 176.300 -0.104 0.000 2.045 1 D CA 0.000 53.925 54.000 -0.124 0.000 0.868 1 D CB 0.000 40.717 40.800 -0.139 0.000 0.688 2 I N -0.713 119.785 120.570 -0.120 0.000 2.646 2 I HA 0.492 4.664 4.170 0.004 0.000 0.299 2 I C 1.057 177.117 176.117 -0.094 0.000 1.036 2 I CA -0.809 60.437 61.300 -0.089 0.000 1.074 2 I CB 2.364 40.322 38.000 -0.070 0.000 1.258 2 I HN 0.315 nan 8.210 nan 0.000 0.430 3 Q N 3.473 123.228 119.800 -0.075 0.000 2.167 3 Q HA 0.074 4.416 4.340 0.004 0.000 0.202 3 Q C 1.127 177.104 176.000 -0.038 0.000 0.970 3 Q CA 1.107 56.871 55.803 -0.065 0.000 0.855 3 Q CB 0.053 28.744 28.738 -0.079 0.000 0.911 3 Q HN 0.978 nan 8.270 nan 0.000 0.438 4 G N -0.357 108.406 108.800 -0.061 0.000 2.636 4 G HA2 0.020 3.983 3.960 0.004 0.000 0.246 4 G HA3 0.020 3.983 3.960 0.004 0.000 0.246 4 G C -1.067 173.839 174.900 0.010 0.000 1.216 4 G CA -0.443 44.608 45.100 -0.081 0.000 0.854 4 G HN 0.435 nan 8.290 nan 0.000 0.572 5 H N 0.051 119.019 119.070 -0.171 0.000 2.948 5 H HA 0.261 4.819 4.556 0.004 0.000 0.351 5 H C 0.576 175.779 175.328 -0.210 0.000 1.079 5 H CA 0.528 56.435 56.048 -0.235 0.000 1.407 5 H CB 0.608 30.110 29.762 -0.432 0.000 1.373 5 H HN 0.574 nan 8.280 nan 0.000 0.605 6 K N 0.216 120.577 120.400 -0.065 0.000 2.533 6 K HA 0.661 4.984 4.320 0.004 0.000 0.284 6 K C -1.383 175.142 176.600 -0.126 0.000 1.025 6 K CA -1.166 55.068 56.287 -0.088 0.000 0.900 6 K CB 1.449 33.920 32.500 -0.048 0.000 1.519 6 K HN 0.518 nan 8.250 nan 0.000 0.432 7 A N 0.147 122.907 122.820 -0.100 0.000 2.546 7 A HA 0.419 4.742 4.320 0.004 0.000 0.243 7 A C 1.254 178.778 177.584 -0.099 0.000 1.063 7 A CA 1.247 53.217 52.037 -0.111 0.000 0.757 7 A CB -1.254 17.730 19.000 -0.026 0.000 0.991 7 A HN 1.530 nan 8.150 nan 0.000 0.503 8 G N 2.024 110.693 108.800 -0.219 0.000 2.234 8 G HA2 -0.194 3.769 3.960 0.004 0.000 0.235 8 G HA3 -0.194 3.769 3.960 0.004 0.000 0.235 8 G C -0.028 174.838 174.900 -0.057 0.000 0.997 8 G CA 0.240 45.283 45.100 -0.095 0.000 0.623 8 G HN 0.830 nan 8.290 nan 0.000 0.514 9 D N 0.259 120.584 120.400 -0.125 0.000 2.455 9 D HA 0.469 5.112 4.640 0.004 0.000 0.241 9 D C -0.243 176.086 176.300 0.048 0.000 1.138 9 D CA 0.298 54.276 54.000 -0.037 0.000 0.877 9 D CB 0.767 41.462 40.800 -0.177 0.000 1.187 9 D HN 0.142 nan 8.370 nan 0.000 0.451 10 F N 2.433 122.434 119.950 0.086 0.000 2.482 10 F HA 0.504 5.033 4.527 0.004 0.000 0.331 10 F C -0.849 175.066 175.800 0.192 0.000 1.115 10 F CA -0.935 57.194 58.000 0.214 0.000 0.955 10 F CB 0.723 39.920 39.000 0.328 0.000 1.136 10 F HN 0.166 nan 8.300 nan 0.000 0.452 11 I N 7.423 127.682 120.570 -0.518 0.000 2.466 11 I HA 0.415 4.587 4.170 0.004 0.000 0.289 11 I C -0.881 174.921 176.117 -0.526 0.000 1.026 11 I CA -0.518 60.523 61.300 -0.432 0.000 1.078 11 I CB 1.961 39.720 38.000 -0.401 0.000 1.249 11 I HN 0.428 nan 8.210 nan 0.000 0.429 12 I N 6.162 126.552 120.570 -0.300 0.000 2.474 12 I HA 0.539 4.712 4.170 0.004 0.000 0.294 12 I C -0.387 175.619 176.117 -0.185 0.000 1.005 12 I CA -0.664 60.465 61.300 -0.286 0.000 1.113 12 I CB 1.670 39.655 38.000 -0.026 0.000 1.289 12 I HN 0.500 nan 8.210 nan 0.000 0.436 13 R N 3.723 124.065 120.500 -0.263 0.000 2.673 13 R HA 0.757 5.099 4.340 0.004 0.000 0.281 13 R C -0.600 175.619 176.300 -0.136 0.000 0.991 13 R CA -0.890 55.132 56.100 -0.129 0.000 0.896 13 R CB 2.443 32.682 30.300 -0.101 0.000 1.201 13 R HN 0.789 nan 8.270 nan 0.000 0.457 14 G N 0.057 108.833 108.800 -0.040 0.000 2.571 14 G HA2 0.767 4.729 3.960 0.004 0.000 0.304 14 G HA3 0.767 4.729 3.960 0.004 0.000 0.304 14 G C -0.892 174.011 174.900 0.005 0.000 1.314 14 G CA -0.550 44.528 45.100 -0.037 0.000 0.975 14 G HN 0.756 nan 8.290 nan 0.000 0.485 15 G N -0.738 108.046 108.800 -0.028 0.000 2.341 15 G HA2 0.460 4.423 3.960 0.004 0.000 0.299 15 G HA3 0.460 4.423 3.960 0.004 0.000 0.299 15 G C -1.592 173.263 174.900 -0.076 0.000 1.274 15 G CA -0.918 44.178 45.100 -0.007 0.000 0.853 15 G HN 0.502 nan 8.290 nan 0.000 0.493 16 F N 1.470 121.469 119.950 0.082 0.000 2.445 16 F HA 0.595 5.124 4.527 0.004 0.000 0.359 16 F C 0.939 176.833 175.800 0.158 0.000 1.101 16 F CA 0.269 58.331 58.000 0.103 0.000 1.177 16 F CB 1.700 40.758 39.000 0.096 0.000 1.110 16 F HN 0.581 nan 8.300 nan 0.000 0.522 17 A N 2.854 125.872 122.820 0.330 0.000 2.304 17 A HA 0.683 5.006 4.320 0.004 0.000 0.314 17 A C -0.435 177.428 177.584 0.465 0.000 1.187 17 A CA -0.546 51.726 52.037 0.392 0.000 0.810 17 A CB 0.540 19.761 19.000 0.369 0.000 1.183 17 A HN 0.635 nan 8.150 nan 0.000 0.487 18 T N 2.181 116.993 114.554 0.429 0.000 2.771 18 T HA 0.472 4.824 4.350 0.004 0.000 0.281 18 T C -0.334 174.542 174.700 0.293 0.000 0.982 18 T CA -0.267 62.065 62.100 0.387 0.000 0.978 18 T CB 1.198 70.277 68.868 0.352 0.000 0.930 18 T HN 0.384 nan 8.240 nan 0.000 0.447 19 V N 3.647 123.637 119.914 0.126 0.000 2.350 19 V HA 0.363 4.485 4.120 0.004 0.000 0.276 19 V C -0.243 175.922 176.094 0.119 0.000 1.028 19 V CA -0.593 61.674 62.300 -0.056 0.000 0.860 19 V CB 1.397 32.940 31.823 -0.467 0.000 0.990 19 V HN 0.808 nan 8.190 nan 0.000 0.453 20 D N 6.796 127.297 120.400 0.169 0.000 2.438 20 D HA 0.391 5.033 4.640 0.004 0.000 0.257 20 D C -2.752 173.658 176.300 0.184 0.000 1.148 20 D CA -2.037 52.102 54.000 0.232 0.000 0.902 20 D CB 1.870 42.906 40.800 0.392 0.000 1.062 20 D HN 0.235 nan 8.370 nan 0.000 0.518 21 P HA 0.044 nan 4.420 nan 0.000 0.264 21 P C -0.240 177.135 177.300 0.125 0.000 1.193 21 P CA -0.064 63.065 63.100 0.048 0.000 0.763 21 P CB 0.519 32.213 31.700 -0.010 0.000 0.810 22 D N 3.495 123.984 120.400 0.147 0.000 2.767 22 D HA 0.016 4.658 4.640 0.004 0.000 0.241 22 D C -0.574 175.791 176.300 0.108 0.000 1.187 22 D CA -0.388 53.729 54.000 0.196 0.000 0.999 22 D CB -0.457 40.542 40.800 0.333 0.000 1.042 22 D HN 0.280 nan 8.370 nan 0.000 0.510 23 D N -0.213 120.226 120.400 0.065 0.000 2.255 23 D HA 0.259 4.902 4.640 0.004 0.000 0.249 23 D C -0.294 176.023 176.300 0.028 0.000 1.078 23 D CA -0.498 53.517 54.000 0.024 0.000 0.896 23 D CB 1.764 42.562 40.800 -0.004 0.000 1.194 23 D HN 0.097 nan 8.370 nan 0.000 0.429 24 S N 0.385 116.094 115.700 0.015 0.000 2.618 24 S HA 0.661 5.134 4.470 0.004 0.000 0.277 24 S C -1.225 173.373 174.600 -0.004 0.000 1.138 24 S CA -0.541 57.667 58.200 0.014 0.000 0.844 24 S CB 1.466 64.682 63.200 0.027 0.000 1.127 24 S HN 0.798 nan 8.310 nan 0.000 0.474 25 S N 1.165 116.862 115.700 -0.004 0.000 2.570 25 S HA 0.699 5.171 4.470 0.004 0.000 0.270 25 S C -0.196 174.400 174.600 -0.007 0.000 1.149 25 S CA -0.099 58.092 58.200 -0.014 0.000 0.837 25 S CB 0.979 64.163 63.200 -0.027 0.000 1.124 25 S HN 1.598 nan 8.310 nan 0.000 0.465 26 S N 1.428 117.122 115.700 -0.009 0.000 2.606 26 S HA 0.322 4.795 4.470 0.004 0.000 0.257 26 S C -0.304 174.295 174.600 -0.002 0.000 1.327 26 S CA -0.349 57.850 58.200 -0.003 0.000 0.984 26 S CB -0.289 62.909 63.200 -0.003 0.000 0.941 26 S HN 0.747 nan 8.310 nan 0.000 0.576 27 D N 0.560 120.961 120.400 0.003 0.000 2.399 27 D HA 0.241 4.883 4.640 0.004 0.000 0.241 27 D C 0.452 176.755 176.300 0.005 0.000 1.133 27 D CA 0.025 54.028 54.000 0.005 0.000 0.890 27 D CB 0.282 41.087 40.800 0.008 0.000 1.201 27 D HN 0.493 nan 8.370 nan 0.000 0.432 28 I N 1.302 121.878 120.570 0.009 0.000 2.692 28 I HA -0.028 4.145 4.170 0.004 0.000 0.284 28 I C 1.059 177.189 176.117 0.022 0.000 1.159 28 I CA 0.398 61.708 61.300 0.016 0.000 1.423 28 I CB 0.318 38.334 38.000 0.026 0.000 1.380 28 I HN -0.053 nan 8.210 nan 0.000 0.580 29 K N 6.744 127.159 120.400 0.024 0.000 2.293 29 K HA 0.512 4.834 4.320 0.004 0.000 0.267 29 K C -1.093 175.526 176.600 0.033 0.000 1.010 29 K CA -0.525 55.776 56.287 0.024 0.000 0.875 29 K CB 1.310 33.820 32.500 0.017 0.000 1.106 29 K HN 0.463 nan 8.250 nan 0.000 0.450 30 L N 4.062 125.301 121.223 0.028 0.000 2.264 30 L HA 0.176 4.518 4.340 0.004 0.000 0.287 30 L C -0.210 176.667 176.870 0.012 0.000 1.039 30 L CA -0.376 54.478 54.840 0.024 0.000 0.829 30 L CB 0.772 42.843 42.059 0.020 0.000 1.211 30 L HN 0.696 nan 8.230 nan 0.000 0.427 31 D N 3.886 124.293 120.400 0.010 0.000 2.686 31 D HA -0.212 4.430 4.640 0.004 0.000 0.235 31 D C 1.192 177.496 176.300 0.007 0.000 1.160 31 D CA 1.318 55.321 54.000 0.006 0.000 0.645 31 D CB -0.466 40.334 40.800 -0.001 0.000 1.039 31 D HN 1.111 nan 8.370 nan 0.000 0.423 32 G N -1.044 107.763 108.800 0.010 0.000 2.253 32 G HA2 -0.221 3.742 3.960 0.004 0.000 0.251 32 G HA3 -0.221 3.742 3.960 0.004 0.000 0.251 32 G C 0.455 175.360 174.900 0.009 0.000 0.998 32 G CA 0.537 45.642 45.100 0.009 0.000 0.621 32 G HN 1.219 nan 8.290 nan 0.000 0.524 33 A N 0.962 123.787 122.820 0.009 0.000 2.310 33 A HA 0.635 4.957 4.320 0.004 0.000 0.300 33 A C 0.553 178.144 177.584 0.012 0.000 1.269 33 A CA -0.047 51.996 52.037 0.009 0.000 0.909 33 A CB 0.216 19.220 19.000 0.008 0.000 1.144 33 A HN 0.413 nan 8.150 nan 0.000 0.540 34 K N 2.514 122.921 120.400 0.011 0.000 2.451 34 K HA 0.101 4.424 4.320 0.004 0.000 0.280 34 K C -0.282 176.325 176.600 0.012 0.000 1.020 34 K CA 0.198 56.492 56.287 0.012 0.000 1.008 34 K CB 0.451 32.957 32.500 0.010 0.000 0.917 34 K HN 0.623 nan 8.250 nan 0.000 0.478 35 Q N 3.717 123.526 119.800 0.015 0.000 2.360 35 Q HA 0.159 4.501 4.340 0.004 0.000 0.254 35 Q C -0.275 175.733 176.000 0.013 0.000 0.975 35 Q CA -0.520 55.292 55.803 0.015 0.000 0.912 35 Q CB 1.001 29.751 28.738 0.021 0.000 1.212 35 Q HN 0.289 nan 8.270 nan 0.000 0.452 36 R N 0.445 120.952 120.500 0.012 0.000 2.570 36 R HA 0.219 4.562 4.340 0.004 0.000 0.277 36 R C 1.118 177.425 176.300 0.011 0.000 1.039 36 R CA 0.634 56.740 56.100 0.010 0.000 1.065 36 R CB -0.285 30.020 30.300 0.009 0.000 0.964 36 R HN 0.947 nan 8.270 nan 0.000 0.428 37 G N 1.886 110.693 108.800 0.010 0.000 2.136 37 G HA2 -0.272 3.690 3.960 0.004 0.000 0.242 37 G HA3 -0.272 3.690 3.960 0.004 0.000 0.242 37 G C -0.093 174.813 174.900 0.010 0.000 0.989 37 G CA 0.559 45.665 45.100 0.010 0.000 0.682 37 G HN 0.600 nan 8.290 nan 0.000 0.522 38 T N 0.086 114.646 114.554 0.010 0.000 2.925 38 T HA 0.732 5.084 4.350 0.004 0.000 0.285 38 T C -0.056 174.647 174.700 0.005 0.000 1.021 38 T CA -0.283 61.823 62.100 0.010 0.000 1.042 38 T CB 2.233 71.110 68.868 0.015 0.000 1.037 38 T HN 0.435 nan 8.240 nan 0.000 0.481 39 K N 0.234 120.635 120.400 0.000 0.000 2.568 39 K HA 0.696 5.018 4.320 0.004 0.000 0.273 39 K C -1.379 175.210 176.600 -0.018 0.000 0.951 39 K CA -0.967 55.316 56.287 -0.007 0.000 0.854 39 K CB 2.412 34.910 32.500 -0.003 0.000 1.424 39 K HN 0.671 nan 8.250 nan 0.000 0.427 40 A N 1.011 123.814 122.820 -0.029 0.000 2.324 40 A HA 0.731 5.054 4.320 0.004 0.000 0.330 40 A C -0.284 177.277 177.584 -0.038 0.000 1.165 40 A CA -0.468 51.543 52.037 -0.044 0.000 0.813 40 A CB 0.882 19.843 19.000 -0.066 0.000 1.197 40 A HN 0.682 nan 8.150 nan 0.000 0.484 41 T N -1.499 113.035 114.554 -0.034 0.000 2.930 41 T HA 0.752 5.105 4.350 0.004 0.000 0.290 41 T C -0.760 173.924 174.700 -0.027 0.000 1.052 41 T CA -0.713 61.374 62.100 -0.022 0.000 1.017 41 T CB 1.440 70.305 68.868 -0.004 0.000 1.137 41 T HN 0.771 nan 8.240 nan 0.000 0.511 42 V N 2.611 122.514 119.914 -0.020 0.000 2.577 42 V HA 0.446 4.568 4.120 0.004 0.000 0.303 42 V C -0.504 175.611 176.094 0.036 0.000 1.042 42 V CA -0.982 61.307 62.300 -0.019 0.000 0.872 42 V CB 1.677 33.437 31.823 -0.105 0.000 0.998 42 V HN 1.167 nan 8.190 nan 0.000 0.423 43 D N 3.166 123.627 120.400 0.103 0.000 2.478 43 D HA 0.423 5.066 4.640 0.004 0.000 0.269 43 D C 0.362 176.815 176.300 0.255 0.000 1.232 43 D CA -0.312 53.772 54.000 0.139 0.000 1.059 43 D CB 1.184 42.051 40.800 0.112 0.000 1.104 43 D HN 0.573 nan 8.370 nan 0.000 0.566 44 S N -1.509 114.311 115.700 0.200 0.000 2.713 44 S HA 0.607 5.079 4.470 0.004 0.000 0.283 44 S C -0.658 174.030 174.600 0.147 0.000 1.161 44 S CA -0.713 57.618 58.200 0.219 0.000 0.999 44 S CB 1.484 64.786 63.200 0.170 0.000 1.039 44 S HN 0.663 nan 8.310 nan 0.000 0.548 45 D N -1.460 119.023 120.400 0.139 0.000 2.623 45 D HA 0.535 5.178 4.640 0.004 0.000 0.241 45 D C -1.704 174.767 176.300 0.285 0.000 1.241 45 D CA -0.143 53.927 54.000 0.116 0.000 0.788 45 D CB 2.269 43.031 40.800 -0.063 0.000 1.413 45 D HN 0.595 nan 8.370 nan 0.000 0.429 46 T N 2.188 116.884 114.554 0.238 0.000 2.848 46 T HA 0.622 4.975 4.350 0.004 0.000 0.285 46 T C -0.740 174.040 174.700 0.133 0.000 0.995 46 T CA -0.730 61.540 62.100 0.283 0.000 0.970 46 T CB 1.646 70.669 68.868 0.257 0.000 0.976 46 T HN 0.199 nan 8.240 nan 0.000 0.441 47 Q N 0.943 120.774 119.800 0.052 0.000 2.991 47 Q HA 0.521 4.864 4.340 0.004 0.000 0.322 47 Q C -1.071 174.831 176.000 -0.163 0.000 0.978 47 Q CA -1.034 54.622 55.803 -0.244 0.000 0.787 47 Q CB 1.704 29.922 28.738 -0.866 0.000 1.492 47 Q HN 0.546 nan 8.270 nan 0.000 0.498 48 L N 0.820 121.906 121.223 -0.229 0.000 2.360 48 L HA 0.570 4.912 4.340 0.004 0.000 0.276 48 L C -0.061 176.739 176.870 -0.116 0.000 1.121 48 L CA 0.450 55.178 54.840 -0.186 0.000 0.845 48 L CB 0.668 42.625 42.059 -0.171 0.000 1.143 48 L HN 0.574 nan 8.230 nan 0.000 0.452 49 G N 6.110 114.885 108.800 -0.043 0.000 2.388 49 G HA2 0.629 4.592 3.960 0.004 0.000 0.330 49 G HA3 0.629 4.592 3.960 0.004 0.000 0.330 49 G C -1.403 173.484 174.900 -0.021 0.000 1.142 49 G CA -0.613 44.498 45.100 0.019 0.000 0.908 49 G HN 0.625 nan 8.290 nan 0.000 0.473 50 L N 1.773 122.975 121.223 -0.034 0.000 2.409 50 L HA 0.575 4.917 4.340 0.004 0.000 0.272 50 L C 0.095 176.848 176.870 -0.195 0.000 0.980 50 L CA -0.837 53.912 54.840 -0.153 0.000 0.826 50 L CB 2.672 44.670 42.059 -0.102 0.000 1.268 50 L HN 0.719 nan 8.230 nan 0.000 0.407 51 T N -1.093 113.263 114.554 -0.330 0.000 2.887 51 T HA 0.764 5.116 4.350 0.004 0.000 0.288 51 T C -0.833 173.568 174.700 -0.498 0.000 1.021 51 T CA -0.588 61.396 62.100 -0.193 0.000 1.000 51 T CB 1.579 70.495 68.868 0.080 0.000 1.034 51 T HN 0.154 nan 8.240 nan 0.000 0.467 52 F N 0.682 120.654 119.950 0.035 0.000 2.499 52 F HA 0.536 5.066 4.527 0.004 0.000 0.333 52 F C 0.414 176.228 175.800 0.022 0.000 1.138 52 F CA -0.730 57.253 58.000 -0.029 0.000 0.945 52 F CB 2.438 41.515 39.000 0.129 0.000 1.181 52 F HN 0.575 nan 8.300 nan 0.000 0.435 53 T N 2.902 117.475 114.554 0.031 0.000 2.797 53 T HA 0.313 4.666 4.350 0.004 0.000 0.279 53 T C -1.637 173.188 174.700 0.208 0.000 0.991 53 T CA -0.522 61.637 62.100 0.099 0.000 0.979 53 T CB 0.736 69.573 68.868 -0.052 0.000 0.943 53 T HN 0.434 nan 8.240 nan 0.000 0.444 54 Y N 4.203 124.650 120.300 0.246 0.000 2.341 54 Y HA 0.495 5.048 4.550 0.005 0.000 0.338 54 Y C -0.489 175.530 175.900 0.199 0.000 0.965 54 Y CA -1.447 56.828 58.100 0.292 0.000 1.108 54 Y CB 0.990 39.673 38.460 0.371 0.000 1.180 54 Y HN 0.397 nan 8.280 nan 0.000 0.458 55 M N 8.837 128.090 119.600 -0.578 0.000 2.201 55 M HA 0.111 4.594 4.480 0.004 0.000 0.345 55 M C -0.050 175.897 176.300 -0.588 0.000 1.352 55 M CA -0.139 54.849 55.300 -0.520 0.000 1.218 55 M CB -0.888 31.429 32.600 -0.471 0.000 1.512 55 M HN 0.836 nan 8.290 nan 0.000 0.447 56 F N 0.097 119.969 119.950 -0.129 0.000 2.789 56 F HA 0.634 5.163 4.527 0.004 0.000 0.300 56 F C 0.565 176.420 175.800 0.090 0.000 1.132 56 F CA -0.331 57.716 58.000 0.078 0.000 1.404 56 F CB -0.134 39.041 39.000 0.291 0.000 1.114 56 F HN 0.461 nan 8.300 nan 0.000 0.584 57 A N -0.024 122.687 122.820 -0.181 0.000 2.588 57 A HA 0.442 4.764 4.320 0.004 0.000 0.290 57 A C -0.001 177.527 177.584 -0.093 0.000 1.136 57 A CA -0.421 51.600 52.037 -0.026 0.000 0.681 57 A CB 0.133 19.204 19.000 0.118 0.000 1.282 57 A HN -0.040 nan 8.150 nan 0.000 0.421 58 D N -0.143 120.241 120.400 -0.026 0.000 2.144 58 D HA -0.053 4.589 4.640 0.004 0.000 0.199 58 D C 1.049 177.255 176.300 -0.156 0.000 0.984 58 D CA 1.650 55.602 54.000 -0.080 0.000 0.834 58 D CB 0.156 40.935 40.800 -0.034 0.000 0.955 58 D HN 0.537 nan 8.370 nan 0.000 0.465 59 K N -1.608 118.707 120.400 -0.141 0.000 2.374 59 K HA 0.128 4.451 4.320 0.004 0.000 0.202 59 K C -0.439 175.827 176.600 -0.557 0.000 1.040 59 K CA -0.273 55.774 56.287 -0.400 0.000 1.085 59 K CB 0.866 33.059 32.500 -0.512 0.000 0.873 59 K HN 0.052 nan 8.250 nan 0.000 0.539 60 W N 0.578 121.725 121.300 -0.254 0.000 2.702 60 W HA 0.545 5.207 4.660 0.003 0.000 0.331 60 W C 0.182 176.273 176.519 -0.713 0.000 1.049 60 W CA -0.739 56.370 57.345 -0.393 0.000 1.230 60 W CB 1.851 30.951 29.460 -0.599 0.000 1.408 60 W HN -0.062 nan 8.180 nan 0.000 0.492 61 G N 0.555 109.331 108.800 -0.039 0.000 2.680 61 G HA2 0.628 4.590 3.960 0.004 0.000 0.290 61 G HA3 0.628 4.590 3.960 0.004 0.000 0.290 61 G C -2.065 173.153 174.900 0.530 0.000 1.355 61 G CA -0.901 44.258 45.100 0.099 0.000 0.903 61 G HN 0.511 nan 8.290 nan 0.000 0.474 62 V N -0.526 119.746 119.914 0.596 0.000 2.604 62 V HA 0.815 4.937 4.120 0.004 0.000 0.305 62 V C -0.965 175.358 176.094 0.382 0.000 1.043 62 V CA -0.737 61.870 62.300 0.511 0.000 0.888 62 V CB 1.677 33.781 31.823 0.469 0.000 0.995 62 V HN 0.838 nan 8.190 nan 0.000 0.429 63 E N 4.489 124.878 120.200 0.315 0.000 2.256 63 E HA 0.486 4.839 4.350 0.004 0.000 0.268 63 E C -1.918 174.836 176.600 0.257 0.000 0.877 63 E CA -0.900 55.670 56.400 0.283 0.000 0.757 63 E CB 2.110 31.964 29.700 0.256 0.000 1.183 63 E HN 0.722 nan 8.360 nan 0.000 0.418 64 L N 4.983 126.378 121.223 0.286 0.000 2.282 64 L HA 0.410 4.753 4.340 0.004 0.000 0.288 64 L C -1.435 175.599 176.870 0.274 0.000 1.033 64 L CA -0.529 54.455 54.840 0.241 0.000 0.807 64 L CB 1.554 43.728 42.059 0.192 0.000 1.209 64 L HN 0.311 nan 8.230 nan 0.000 0.423 65 V N 5.820 125.803 119.914 0.116 0.000 2.370 65 V HA 0.846 4.968 4.120 0.004 0.000 0.279 65 V C 0.429 176.530 176.094 0.012 0.000 1.029 65 V CA 0.078 62.377 62.300 -0.002 0.000 0.870 65 V CB 0.606 32.241 31.823 -0.313 0.000 0.984 65 V HN 1.023 nan 8.190 nan 0.000 0.451 66 A N 4.223 127.096 122.820 0.088 0.000 2.437 66 A HA 1.090 5.412 4.320 0.004 0.000 0.292 66 A C -0.385 177.229 177.584 0.051 0.000 1.173 66 A CA -0.218 51.873 52.037 0.091 0.000 0.785 66 A CB 2.072 21.191 19.000 0.198 0.000 1.351 66 A HN 1.635 nan 8.150 nan 0.000 0.431 67 A N -0.571 122.271 122.820 0.037 0.000 2.597 67 A HA 0.703 5.025 4.320 0.004 0.000 0.292 67 A C -0.170 177.348 177.584 -0.110 0.000 1.057 67 A CA 0.131 52.148 52.037 -0.034 0.000 0.674 67 A CB 0.161 19.204 19.000 0.072 0.000 1.278 67 A HN 2.039 nan 8.150 nan 0.000 0.416 68 T N 0.097 114.516 114.554 -0.224 0.000 2.899 68 T HA 0.579 4.932 4.350 0.004 0.000 0.295 68 T C -2.597 171.897 174.700 -0.345 0.000 1.033 68 T CA -1.373 60.599 62.100 -0.213 0.000 1.084 68 T CB 0.356 69.112 68.868 -0.188 0.000 0.979 68 T HN 0.318 nan 8.240 nan 0.000 0.532 69 P HA 0.143 nan 4.420 nan 0.000 0.262 69 P C -0.636 176.513 177.300 -0.252 0.000 1.182 69 P CA -0.007 63.043 63.100 -0.083 0.000 0.761 69 P CB -0.046 31.721 31.700 0.110 0.000 0.795 70 F N 2.238 122.126 119.950 -0.104 0.000 2.399 70 F HA 0.199 4.728 4.527 0.004 0.000 0.342 70 F C 1.365 177.000 175.800 -0.274 0.000 1.106 70 F CA 0.246 58.133 58.000 -0.188 0.000 1.196 70 F CB 0.440 39.352 39.000 -0.148 0.000 1.163 70 F HN 0.192 nan 8.300 nan 0.000 0.547 71 N N 2.676 121.263 118.700 -0.189 0.000 2.424 71 N HA 0.215 4.957 4.740 0.004 0.000 0.271 71 N C -0.916 174.399 175.510 -0.326 0.000 0.985 71 N CA -0.426 52.509 53.050 -0.191 0.000 0.921 71 N CB 0.918 39.338 38.487 -0.111 0.000 1.149 71 N HN 0.557 nan 8.380 nan 0.000 0.492 72 H N 0.482 119.570 119.070 0.029 0.000 2.622 72 H HA 0.214 4.773 4.556 0.004 0.000 0.363 72 H C -0.513 174.819 175.328 0.005 0.000 1.151 72 H CA -0.454 55.612 56.048 0.029 0.000 1.184 72 H CB 2.510 32.293 29.762 0.035 0.000 1.643 72 H HN 0.407 nan 8.280 nan 0.000 0.531 73 Q N 2.147 122.024 119.800 0.129 0.000 2.290 73 Q HA 0.372 4.714 4.340 0.004 0.000 0.259 73 Q C -1.212 174.815 176.000 0.045 0.000 0.941 73 Q CA -0.767 55.072 55.803 0.060 0.000 0.912 73 Q CB 1.097 29.857 28.738 0.037 0.000 1.244 73 Q HN 0.354 nan 8.270 nan 0.000 0.441 74 V N 4.693 124.609 119.914 0.004 0.000 2.407 74 V HA 0.293 4.416 4.120 0.004 0.000 0.278 74 V C -0.450 175.616 176.094 -0.047 0.000 1.037 74 V CA -0.482 61.800 62.300 -0.031 0.000 0.900 74 V CB 1.516 33.299 31.823 -0.066 0.000 0.983 74 V HN 0.808 nan 8.190 nan 0.000 0.459 75 D N 2.229 122.604 120.400 -0.041 0.000 2.374 75 D HA 0.723 5.365 4.640 0.004 0.000 0.239 75 D C -0.518 175.752 176.300 -0.051 0.000 0.991 75 D CA -0.129 53.846 54.000 -0.042 0.000 0.960 75 D CB 2.330 43.119 40.800 -0.019 0.000 1.284 75 D HN 0.501 nan 8.370 nan 0.000 0.512 76 V N -1.831 118.054 119.914 -0.049 0.000 2.823 76 V HA 0.891 5.014 4.120 0.004 0.000 0.312 76 V C -0.891 175.193 176.094 -0.017 0.000 1.072 76 V CA -0.899 61.377 62.300 -0.039 0.000 0.937 76 V CB 1.920 33.710 31.823 -0.054 0.000 1.013 76 V HN 0.701 nan 8.190 nan 0.000 0.430 77 K N 1.499 121.895 120.400 -0.007 0.000 2.556 77 K HA 0.848 5.170 4.320 0.004 0.000 0.274 77 K C 0.227 176.832 176.600 0.008 0.000 0.966 77 K CA -0.387 55.902 56.287 0.003 0.000 0.865 77 K CB 1.730 34.231 32.500 0.003 0.000 1.444 77 K HN 2.200 nan 8.250 nan 0.000 0.433 78 G N 0.354 109.161 108.800 0.012 0.000 2.144 78 G HA2 -0.148 3.815 3.960 0.004 0.000 0.218 78 G HA3 -0.148 3.815 3.960 0.004 0.000 0.218 78 G C -0.585 174.326 174.900 0.019 0.000 0.988 78 G CA 0.165 45.273 45.100 0.014 0.000 0.659 78 G HN 0.291 nan 8.290 nan 0.000 0.522 84 D N 0.579 120.992 120.400 0.022 0.000 2.411 84 D HA 0.806 5.448 4.640 0.004 0.000 0.251 84 D C 0.742 177.045 176.300 0.005 0.000 1.201 84 D CA 1.137 55.143 54.000 0.011 0.000 0.996 84 D CB 1.423 42.229 40.800 0.010 0.000 1.101 84 D HN 1.190 nan 8.370 nan 0.000 0.504 85 G N -0.335 108.462 108.800 -0.005 0.000 2.396 85 G HA2 -0.136 3.827 3.960 0.004 0.000 0.254 85 G HA3 -0.136 3.827 3.960 0.004 0.000 0.254 85 G C -0.590 174.296 174.900 -0.024 0.000 1.248 85 G CA -0.612 44.483 45.100 -0.008 0.000 1.033 85 G HN 0.587 nan 8.290 nan 0.000 0.502 86 K N -0.078 120.309 120.400 -0.021 0.000 2.511 86 K HA 0.244 4.567 4.320 0.004 0.000 0.280 86 K C 1.137 177.697 176.600 -0.067 0.000 1.008 86 K CA 0.424 56.690 56.287 -0.034 0.000 1.050 86 K CB 0.425 32.912 32.500 -0.020 0.000 0.889 86 K HN 0.659 nan 8.250 nan 0.000 0.484 87 L N 4.205 125.370 121.223 -0.097 0.000 2.349 87 L HA 0.389 4.732 4.340 0.004 0.000 0.200 87 L C -0.213 176.572 176.870 -0.141 0.000 1.064 87 L CA 1.250 55.986 54.840 -0.173 0.000 0.821 87 L CB 0.433 42.358 42.059 -0.224 0.000 1.027 87 L HN 0.756 nan 8.230 nan 0.000 0.476 88 A N -1.567 121.197 122.820 -0.093 0.000 2.601 88 A HA 0.580 4.903 4.320 0.004 0.000 0.291 88 A C -1.803 175.761 177.584 -0.033 0.000 1.075 88 A CA -0.737 51.261 52.037 -0.066 0.000 0.671 88 A CB 0.622 19.573 19.000 -0.082 0.000 1.277 88 A HN 0.048 nan 8.150 nan 0.000 0.417 89 D N 0.790 121.178 120.400 -0.019 0.000 2.163 89 D HA 0.645 5.288 4.640 0.004 0.000 0.248 89 D C -0.521 175.775 176.300 -0.007 0.000 1.035 89 D CA 0.092 54.089 54.000 -0.005 0.000 0.872 89 D CB 1.606 42.402 40.800 -0.006 0.000 1.183 89 D HN 0.338 nan 8.370 nan 0.000 0.445 90 I N 0.888 121.465 120.570 0.012 0.000 2.892 90 I HA 0.364 4.537 4.170 0.004 0.000 0.306 90 I C 0.272 176.359 176.117 -0.050 0.000 1.078 90 I CA -0.716 60.585 61.300 0.003 0.000 1.032 90 I CB 1.989 40.029 38.000 0.068 0.000 1.229 90 I HN 0.084 nan 8.210 nan 0.000 0.435 91 K N 2.236 122.499 120.400 -0.228 0.000 2.350 91 K HA 0.654 4.976 4.320 0.004 0.000 0.241 91 K C -0.851 175.418 176.600 -0.551 0.000 0.994 91 K CA -0.818 55.190 56.287 -0.465 0.000 0.839 91 K CB 2.587 34.555 32.500 -0.887 0.000 1.244 91 K HN 0.442 nan 8.250 nan 0.000 0.443 92 Q N 2.147 121.698 119.800 -0.414 0.000 2.403 92 Q HA 0.294 4.636 4.340 0.004 0.000 0.267 92 Q C -2.138 173.840 176.000 -0.037 0.000 0.991 92 Q CA -0.474 55.151 55.803 -0.296 0.000 0.906 92 Q CB 1.556 30.176 28.738 -0.197 0.000 1.422 92 Q HN 0.641 nan 8.270 nan 0.000 0.400 93 L N 5.782 126.973 121.223 -0.054 0.000 2.356 93 L HA 0.574 4.916 4.340 0.004 0.000 0.277 93 L C -2.193 174.563 176.870 -0.191 0.000 0.996 93 L CA -1.525 53.321 54.840 0.010 0.000 0.822 93 L CB 2.671 44.776 42.059 0.076 0.000 1.256 93 L HN 0.435 nan 8.230 nan 0.000 0.413 94 P HA 0.285 nan 4.420 nan 0.000 0.216 94 P C -2.658 174.522 177.300 -0.200 0.000 1.866 94 P CA -1.761 61.184 63.100 -0.259 0.000 1.054 94 P CB 0.320 31.850 31.700 -0.283 0.000 1.821 95 P HA 0.085 nan 4.420 nan 0.000 0.264 95 P C -0.359 176.883 177.300 -0.098 0.000 1.193 95 P CA 0.887 63.939 63.100 -0.080 0.000 0.763 95 P CB 0.564 32.257 31.700 -0.011 0.000 0.810 96 T N 3.646 118.141 114.554 -0.098 0.000 2.861 96 T HA 0.484 4.836 4.350 0.004 0.000 0.287 96 T C -0.510 174.200 174.700 0.017 0.000 1.003 96 T CA -0.451 61.604 62.100 -0.076 0.000 0.977 96 T CB 1.266 70.025 68.868 -0.182 0.000 0.996 96 T HN 0.211 nan 8.240 nan 0.000 0.448 97 L N 4.041 125.305 121.223 0.068 0.000 2.305 97 L HA 0.762 5.105 4.340 0.004 0.000 0.284 97 L C -1.741 175.223 176.870 0.156 0.000 1.013 97 L CA -0.463 54.448 54.840 0.120 0.000 0.819 97 L CB 0.677 42.806 42.059 0.117 0.000 1.227 97 L HN 0.569 nan 8.230 nan 0.000 0.417 98 L N 4.762 126.106 121.223 0.201 0.000 2.388 98 L HA 0.570 4.913 4.340 0.004 0.000 0.264 98 L C -0.927 176.115 176.870 0.286 0.000 0.998 98 L CA -0.714 54.269 54.840 0.239 0.000 0.817 98 L CB 1.905 44.129 42.059 0.276 0.000 1.338 98 L HN 0.484 nan 8.230 nan 0.000 0.414 99 L N 1.905 123.311 121.223 0.305 0.000 2.326 99 L HA 0.489 4.832 4.340 0.004 0.000 0.278 99 L C -0.666 176.443 176.870 0.398 0.000 1.092 99 L CA 0.503 55.587 54.840 0.407 0.000 0.810 99 L CB 0.889 43.191 42.059 0.404 0.000 1.153 99 L HN 0.596 nan 8.230 nan 0.000 0.439 100 Q N 3.652 123.718 119.800 0.443 0.000 2.394 100 Q HA 0.342 4.685 4.340 0.004 0.000 0.273 100 Q C -1.894 174.228 176.000 0.202 0.000 1.089 100 Q CA -0.702 55.263 55.803 0.270 0.000 0.812 100 Q CB 2.856 31.719 28.738 0.209 0.000 1.353 100 Q HN 0.626 nan 8.270 nan 0.000 0.438 101 Y N 1.367 121.542 120.300 -0.208 0.000 2.331 101 Y HA 0.383 4.935 4.550 0.004 0.000 0.334 101 Y C -1.782 173.876 175.900 -0.403 0.000 0.960 101 Y CA -0.854 56.948 58.100 -0.497 0.000 1.130 101 Y CB 0.945 39.008 38.460 -0.661 0.000 1.164 101 Y HN 0.521 nan 8.280 nan 0.000 0.458 102 Y N 8.463 128.191 120.300 -0.954 0.000 2.478 102 Y HA 0.348 4.901 4.550 0.004 0.000 0.329 102 Y C -1.853 173.498 175.900 -0.915 0.000 0.967 102 Y CA -2.754 54.945 58.100 -0.669 0.000 1.255 102 Y CB 1.101 39.317 38.460 -0.407 0.000 1.103 102 Y HN 0.550 nan 8.280 nan 0.000 0.497 103 P HA -0.140 nan 4.420 nan 0.000 0.220 103 P C 0.954 178.117 177.300 -0.229 0.000 1.148 103 P CA 1.551 64.425 63.100 -0.377 0.000 0.803 103 P CB 0.301 31.938 31.700 -0.106 0.000 0.782 104 M N -1.338 118.133 119.600 -0.215 0.000 2.475 104 M HA 0.276 4.759 4.480 0.004 0.000 0.261 104 M C 0.915 177.113 176.300 -0.170 0.000 1.177 104 M CA -0.347 54.857 55.300 -0.160 0.000 0.979 104 M CB -0.740 31.765 32.600 -0.158 0.000 1.482 104 M HN -0.224 nan 8.290 nan 0.000 0.484 105 G N -0.186 108.495 108.800 -0.198 0.000 2.491 105 G HA2 0.392 4.354 3.960 0.004 0.000 0.242 105 G HA3 0.392 4.354 3.960 0.004 0.000 0.242 105 G C 0.999 175.825 174.900 -0.124 0.000 1.266 105 G CA 0.403 45.396 45.100 -0.179 0.000 0.844 105 G HN 0.663 nan 8.290 nan 0.000 0.571 106 G N 0.210 108.953 108.800 -0.096 0.000 2.179 106 G HA2 -0.137 3.825 3.960 0.004 0.000 0.260 106 G HA3 -0.137 3.825 3.960 0.004 0.000 0.260 106 G C 0.697 175.563 174.900 -0.055 0.000 0.977 106 G CA 1.380 46.443 45.100 -0.062 0.000 0.641 106 G HN 1.828 nan 8.290 nan 0.000 0.533 107 T N -2.952 111.561 114.554 -0.069 0.000 2.870 107 T HA 0.624 4.976 4.350 0.004 0.000 0.277 107 T C 0.575 175.237 174.700 -0.063 0.000 1.000 107 T CA 0.187 62.252 62.100 -0.058 0.000 0.982 107 T CB 1.777 70.613 68.868 -0.053 0.000 1.249 107 T HN 0.123 nan 8.240 nan 0.000 0.589 108 N N 0.074 118.742 118.700 -0.052 0.000 2.276 108 N HA 0.151 4.893 4.740 0.004 0.000 0.212 108 N C 0.043 175.518 175.510 -0.059 0.000 1.127 108 N CA -0.203 52.814 53.050 -0.054 0.000 0.834 108 N CB -0.042 38.420 38.487 -0.042 0.000 1.014 108 N HN 0.603 nan 8.380 nan 0.000 0.491 109 S N -0.533 115.129 115.700 -0.064 0.000 2.505 109 S HA 0.395 4.868 4.470 0.004 0.000 0.276 109 S C 1.387 175.921 174.600 -0.110 0.000 1.274 109 S CA -0.127 58.041 58.200 -0.054 0.000 1.053 109 S CB 0.862 64.045 63.200 -0.030 0.000 0.919 109 S HN 0.349 nan 8.310 nan 0.000 0.490 110 A N 5.346 128.085 122.820 -0.136 0.000 2.015 110 A HA 0.115 4.437 4.320 0.004 0.000 0.219 110 A C 0.648 178.036 177.584 -0.327 0.000 1.163 110 A CA 0.577 52.429 52.037 -0.308 0.000 0.646 110 A CB -0.401 18.306 19.000 -0.488 0.000 0.806 110 A HN 0.843 nan 8.150 nan 0.000 0.448 111 F N 1.175 120.969 119.950 -0.260 0.000 2.421 111 F HA 0.449 4.978 4.527 0.004 0.000 0.358 111 F C -0.097 175.666 175.800 -0.062 0.000 1.115 111 F CA -0.885 57.083 58.000 -0.055 0.000 1.160 111 F CB 0.802 39.843 39.000 0.069 0.000 1.123 111 F HN 0.055 nan 8.300 nan 0.000 0.508 112 Q N 8.778 128.263 119.800 -0.526 0.000 2.907 112 Q HA 0.276 4.618 4.340 0.004 0.000 0.262 112 Q C -2.623 173.147 176.000 -0.383 0.000 0.997 112 Q CA -1.923 53.590 55.803 -0.484 0.000 0.797 112 Q CB 1.218 29.606 28.738 -0.583 0.000 1.228 112 Q HN 0.446 nan 8.270 nan 0.000 0.466 113 P HA 0.134 nan 4.420 nan 0.000 0.272 113 P C -0.920 176.202 177.300 -0.297 0.000 1.223 113 P CA 0.072 62.887 63.100 -0.475 0.000 0.784 113 P CB 0.457 31.866 31.700 -0.485 0.000 0.923 114 Y N -1.619 118.440 120.300 -0.402 0.000 2.625 114 Y HA 0.813 5.365 4.550 0.004 0.000 0.338 114 Y C -0.556 175.143 175.900 -0.334 0.000 1.123 114 Y CA -1.392 56.350 58.100 -0.597 0.000 1.046 114 Y CB 0.814 38.526 38.460 -1.246 0.000 1.299 114 Y HN 0.582 nan 8.280 nan 0.000 0.464 115 G N -0.704 108.045 108.800 -0.084 0.000 2.574 115 G HA2 0.679 4.641 3.960 0.004 0.000 0.299 115 G HA3 0.679 4.641 3.960 0.004 0.000 0.299 115 G C -1.281 173.677 174.900 0.096 0.000 1.298 115 G CA -0.796 44.298 45.100 -0.010 0.000 0.952 115 G HN 1.254 nan 8.290 nan 0.000 0.477 116 G N -0.898 107.984 108.800 0.136 0.000 2.718 116 G HA2 0.638 4.600 3.960 0.004 0.000 0.295 116 G HA3 0.638 4.600 3.960 0.004 0.000 0.295 116 G C -1.621 173.399 174.900 0.200 0.000 1.421 116 G CA -0.627 44.595 45.100 0.202 0.000 0.902 116 G HN 0.666 nan 8.290 nan 0.000 0.501 117 L N 0.311 121.664 121.223 0.215 0.000 2.409 117 L HA 0.912 5.254 4.340 0.004 0.000 0.262 117 L C 0.596 177.583 176.870 0.195 0.000 0.992 117 L CA -0.403 54.551 54.840 0.190 0.000 0.817 117 L CB 2.487 44.645 42.059 0.164 0.000 1.350 117 L HN 1.040 nan 8.230 nan 0.000 0.411 118 G N 0.710 109.612 108.800 0.170 0.000 2.474 118 G HA2 0.401 4.364 3.960 0.004 0.000 0.234 118 G HA3 0.401 4.364 3.960 0.004 0.000 0.234 118 G C -2.158 172.825 174.900 0.139 0.000 1.204 118 G CA -0.267 44.928 45.100 0.159 0.000 0.939 118 G HN 0.416 nan 8.290 nan 0.000 0.491 119 V N 1.514 121.511 119.914 0.139 0.000 2.588 119 V HA 0.680 4.803 4.120 0.004 0.000 0.304 119 V C -0.844 175.309 176.094 0.098 0.000 1.042 119 V CA -0.932 61.461 62.300 0.155 0.000 0.877 119 V CB 1.442 33.410 31.823 0.241 0.000 0.996 119 V HN 0.870 nan 8.190 nan 0.000 0.425 120 N N 5.249 123.975 118.700 0.042 0.000 2.473 120 N HA 0.275 5.018 4.740 0.004 0.000 0.291 120 N C -1.842 173.577 175.510 -0.152 0.000 1.083 120 N CA -0.226 52.779 53.050 -0.075 0.000 0.951 120 N CB 1.660 40.057 38.487 -0.149 0.000 1.164 120 N HN 0.758 nan 8.380 nan 0.000 0.480 121 Y N 1.853 121.871 120.300 -0.469 0.000 2.331 121 Y HA 0.385 4.937 4.550 0.004 0.000 0.334 121 Y C -1.099 174.479 175.900 -0.537 0.000 0.960 121 Y CA -0.417 57.183 58.100 -0.833 0.000 1.130 121 Y CB 1.306 39.066 38.460 -1.167 0.000 1.164 121 Y HN 0.360 nan 8.280 nan 0.000 0.458 122 T N 4.934 118.858 114.554 -1.049 0.000 2.812 122 T HA 0.367 4.720 4.350 0.004 0.000 0.282 122 T C -0.789 173.275 174.700 -1.060 0.000 0.990 122 T CA -0.637 60.910 62.100 -0.922 0.000 0.960 122 T CB 1.339 69.806 68.868 -0.668 0.000 0.948 122 T HN 0.651 nan 8.240 nan 0.000 0.438 123 T N 2.879 116.892 114.554 -0.902 0.000 2.841 123 T HA 0.739 5.092 4.350 0.004 0.000 0.283 123 T C -1.230 173.259 174.700 -0.351 0.000 1.000 123 T CA -0.589 61.212 62.100 -0.499 0.000 0.977 123 T CB 0.244 68.942 68.868 -0.284 0.000 0.979 123 T HN 0.351 nan 8.240 nan 0.000 0.446 124 F N 5.092 125.078 119.950 0.060 0.000 2.492 124 F HA 0.806 5.336 4.527 0.004 0.000 0.327 124 F C -0.095 175.840 175.800 0.226 0.000 1.079 124 F CA -0.776 57.249 58.000 0.041 0.000 0.967 124 F CB 1.492 40.464 39.000 -0.046 0.000 1.169 124 F HN 0.656 nan 8.300 nan 0.000 0.472 125 F N -2.001 118.046 119.950 0.161 0.000 2.877 125 F HA 0.507 5.036 4.527 0.004 0.000 0.319 125 F C -0.662 175.188 175.800 0.084 0.000 1.174 125 F CA -1.931 56.126 58.000 0.096 0.000 0.903 125 F CB 0.345 39.375 39.000 0.051 0.000 1.357 125 F HN 0.324 nan 8.300 nan 0.000 0.472 126 D N -0.160 120.379 120.400 0.231 0.000 2.737 126 D HA -0.183 4.459 4.640 0.004 0.000 0.233 126 D C -0.820 175.496 176.300 0.027 0.000 1.155 126 D CA 1.249 55.311 54.000 0.103 0.000 0.667 126 D CB -1.128 39.709 40.800 0.062 0.000 1.060 126 D HN 0.702 nan 8.370 nan 0.000 0.427 127 E N 0.901 121.127 120.200 0.043 0.000 2.341 127 E HA 0.230 4.583 4.350 0.004 0.000 0.256 127 E C -0.037 176.573 176.600 0.015 0.000 1.125 127 E CA 0.189 56.598 56.400 0.016 0.000 0.939 127 E CB 0.402 30.112 29.700 0.016 0.000 0.991 127 E HN 0.132 nan 8.360 nan 0.000 0.458 128 D N 3.633 124.035 120.400 0.002 0.000 2.446 128 D HA 0.177 4.819 4.640 0.004 0.000 0.251 128 D C -0.862 175.434 176.300 -0.007 0.000 1.137 128 D CA -0.555 53.449 54.000 0.007 0.000 0.890 128 D CB 0.436 41.242 40.800 0.010 0.000 1.071 128 D HN 0.277 nan 8.370 nan 0.000 0.528 129 L N 2.261 123.480 121.223 -0.006 0.000 2.490 129 L HA 0.319 4.661 4.340 0.004 0.000 0.274 129 L C 1.176 178.042 176.870 -0.007 0.000 1.201 129 L CA -0.476 54.350 54.840 -0.022 0.000 0.869 129 L CB 0.568 42.627 42.059 0.000 0.000 1.123 129 L HN 0.432 nan 8.230 nan 0.000 0.484 130 A N 3.078 125.886 122.820 -0.020 0.000 2.507 130 A HA 0.111 4.433 4.320 0.004 0.000 0.235 130 A C 1.394 178.989 177.584 0.018 0.000 1.070 130 A CA 0.108 52.143 52.037 -0.003 0.000 0.768 130 A CB 0.281 19.273 19.000 -0.012 0.000 1.011 130 A HN 0.878 nan 8.150 nan 0.000 0.502 131 S N 1.492 117.205 115.700 0.022 0.000 2.365 131 S HA -0.222 4.250 4.470 0.004 0.000 0.225 131 S C 2.014 176.640 174.600 0.043 0.000 1.039 131 S CA 1.714 59.933 58.200 0.031 0.000 1.033 131 S CB -0.523 62.691 63.200 0.025 0.000 0.887 131 S HN 0.979 nan 8.310 nan 0.000 0.447 132 N N 1.507 120.231 118.700 0.041 0.000 2.289 132 N HA -0.150 4.593 4.740 0.004 0.000 0.184 132 N C 1.350 176.915 175.510 0.091 0.000 1.016 132 N CA 0.892 53.974 53.050 0.053 0.000 0.872 132 N CB -0.399 38.114 38.487 0.043 0.000 0.973 132 N HN 0.217 nan 8.380 nan 0.000 0.433 133 R N 0.979 121.537 120.500 0.097 0.000 2.115 133 R HA 0.113 4.456 4.340 0.004 0.000 0.226 133 R C 2.022 178.481 176.300 0.265 0.000 1.100 133 R CA 0.697 56.911 56.100 0.189 0.000 0.980 133 R CB -0.292 30.024 30.300 0.027 0.000 0.875 133 R HN 0.491 nan 8.270 nan 0.000 0.445 134 K N 0.396 120.884 120.400 0.147 0.000 2.057 134 K HA 0.030 4.353 4.320 0.004 0.000 0.206 134 K C 2.042 178.695 176.600 0.088 0.000 1.050 134 K CA 1.253 57.612 56.287 0.121 0.000 0.935 134 K CB -0.128 32.417 32.500 0.075 0.000 0.715 134 K HN 0.068 nan 8.250 nan 0.000 0.439 135 A N 1.561 124.425 122.820 0.074 0.000 2.070 135 A HA -0.190 4.132 4.320 0.004 0.000 0.220 135 A C 1.734 179.342 177.584 0.040 0.000 1.159 135 A CA 1.260 53.325 52.037 0.048 0.000 0.656 135 A CB -0.305 18.720 19.000 0.042 0.000 0.800 135 A HN 0.338 nan 8.150 nan 0.000 0.453 136 Q N -1.638 118.205 119.800 0.072 0.000 2.403 136 Q HA 0.282 4.624 4.340 0.004 0.000 0.203 136 Q C 0.951 176.893 176.000 -0.096 0.000 0.932 136 Q CA 0.308 56.125 55.803 0.025 0.000 0.945 136 Q CB 0.198 29.005 28.738 0.115 0.000 1.045 136 Q HN 0.849 nan 8.270 nan 0.000 0.511 137 G N 0.752 109.521 108.800 -0.052 0.000 2.132 137 G HA2 -0.260 3.702 3.960 0.004 0.000 0.234 137 G HA3 -0.260 3.702 3.960 0.004 0.000 0.234 137 G C -0.262 174.536 174.900 -0.171 0.000 0.989 137 G CA -0.486 44.547 45.100 -0.112 0.000 0.676 137 G HN 0.277 nan 8.290 nan 0.000 0.522 138 F N 1.966 121.918 119.950 0.003 0.000 2.412 138 F HA 0.575 5.105 4.527 0.004 0.000 0.348 138 F C 1.075 176.878 175.800 0.004 0.000 1.102 138 F CA 0.614 58.615 58.000 0.002 0.000 1.196 138 F CB 1.659 40.660 39.000 0.001 0.000 1.144 138 F HN 0.372 nan 8.300 nan 0.000 0.541 139 S N 0.233 116.052 115.700 0.198 0.000 2.638 139 S HA 0.553 5.026 4.470 0.004 0.000 0.274 139 S C -0.402 174.259 174.600 0.102 0.000 1.157 139 S CA -0.980 57.293 58.200 0.121 0.000 0.826 139 S CB 1.567 64.810 63.200 0.072 0.000 1.139 139 S HN 0.611 nan 8.310 nan 0.000 0.474 140 S N 0.028 115.771 115.700 0.072 0.000 3.697 140 S HA -0.165 4.307 4.470 0.004 0.000 0.388 140 S C -0.186 174.447 174.600 0.055 0.000 0.941 140 S CA 0.690 58.925 58.200 0.058 0.000 1.247 140 S CB -1.621 61.610 63.200 0.051 0.000 0.904 140 S HN 0.855 nan 8.310 nan 0.000 0.518 141 M N 2.186 121.813 119.600 0.045 0.000 2.188 141 M HA 0.240 4.723 4.480 0.004 0.000 0.354 141 M C -0.385 175.925 176.300 0.015 0.000 1.342 141 M CA 0.361 55.673 55.300 0.020 0.000 1.117 141 M CB 0.249 32.842 32.600 -0.012 0.000 1.670 141 M HN 0.016 nan 8.290 nan 0.000 0.466 142 K N 5.316 125.718 120.400 0.003 0.000 2.443 142 K HA 0.515 4.838 4.320 0.004 0.000 0.252 142 K C -1.594 174.980 176.600 -0.043 0.000 0.933 142 K CA -0.627 55.665 56.287 0.007 0.000 0.792 142 K CB 1.958 34.475 32.500 0.028 0.000 1.185 142 K HN 0.586 nan 8.250 nan 0.000 0.425 143 L N 1.924 123.110 121.223 -0.061 0.000 2.307 143 L HA 0.371 4.713 4.340 0.004 0.000 0.284 143 L C 0.430 177.260 176.870 -0.067 0.000 1.023 143 L CA -0.243 54.472 54.840 -0.209 0.000 0.810 143 L CB 1.572 43.316 42.059 -0.525 0.000 1.231 143 L HN 0.497 nan 8.230 nan 0.000 0.423 144 Q N 1.539 121.290 119.800 -0.081 0.000 2.293 144 Q HA 0.160 4.503 4.340 0.004 0.000 0.251 144 Q C -0.754 175.355 176.000 0.182 0.000 0.930 144 Q CA -0.819 55.020 55.803 0.061 0.000 0.893 144 Q CB 0.986 29.748 28.738 0.040 0.000 1.215 144 Q HN 0.502 nan 8.270 nan 0.000 0.425 145 D N 1.229 121.767 120.400 0.231 0.000 2.474 145 D HA -0.015 4.628 4.640 0.004 0.000 0.232 145 D C -0.723 175.695 176.300 0.197 0.000 1.177 145 D CA 0.669 54.791 54.000 0.203 0.000 0.876 145 D CB 0.778 41.748 40.800 0.283 0.000 1.208 145 D HN 0.330 nan 8.370 nan 0.000 0.464 146 S N 0.599 116.325 115.700 0.044 0.000 2.521 146 S HA 0.577 5.049 4.470 0.004 0.000 0.295 146 S C -1.637 172.929 174.600 -0.057 0.000 1.098 146 S CA -0.803 57.442 58.200 0.075 0.000 0.999 146 S CB 0.434 63.677 63.200 0.073 0.000 1.034 146 S HN 0.363 nan 8.310 nan 0.000 0.483 147 W N 2.122 123.488 121.300 0.111 0.000 2.689 147 W HA 0.776 5.439 4.660 0.004 0.000 0.340 147 W C 0.496 177.047 176.519 0.054 0.000 1.060 147 W CA -0.119 57.294 57.345 0.114 0.000 1.218 147 W CB 2.172 31.704 29.460 0.121 0.000 1.410 147 W HN 1.028 nan 8.180 nan 0.000 0.528 148 G N 1.006 109.963 108.800 0.261 0.000 2.368 148 G HA2 0.382 4.344 3.960 0.004 0.000 0.293 148 G HA3 0.382 4.344 3.960 0.004 0.000 0.293 148 G C -2.397 172.568 174.900 0.108 0.000 1.467 148 G CA -1.270 43.917 45.100 0.144 0.000 0.804 148 G HN 0.498 nan 8.290 nan 0.000 0.535 149 L N 0.782 122.059 121.223 0.090 0.000 2.439 149 L HA 0.764 5.107 4.340 0.004 0.000 0.269 149 L C 0.495 177.400 176.870 0.058 0.000 1.179 149 L CA 0.357 55.251 54.840 0.090 0.000 0.828 149 L CB 0.968 43.086 42.059 0.099 0.000 1.106 149 L HN 1.432 nan 8.230 nan 0.000 0.467 150 A N 3.134 126.002 122.820 0.081 0.000 2.422 150 A HA 0.819 5.142 4.320 0.004 0.000 0.302 150 A C -0.394 177.282 177.584 0.153 0.000 1.041 150 A CA 0.016 52.101 52.037 0.081 0.000 0.708 150 A CB 1.233 20.261 19.000 0.047 0.000 1.257 150 A HN 1.012 nan 8.150 nan 0.000 0.414 151 G N 0.051 108.956 108.800 0.175 0.000 2.511 151 G HA2 0.662 4.625 3.960 0.004 0.000 0.318 151 G HA3 0.662 4.625 3.960 0.004 0.000 0.318 151 G C -0.995 174.033 174.900 0.213 0.000 1.210 151 G CA -0.415 44.792 45.100 0.179 0.000 0.969 151 G HN 0.864 nan 8.290 nan 0.000 0.484 152 E N 0.107 120.389 120.200 0.135 0.000 2.335 152 E HA 0.515 4.868 4.350 0.004 0.000 0.280 152 E C -1.770 174.763 176.600 -0.111 0.000 0.918 152 E CA -0.643 55.738 56.400 -0.033 0.000 0.765 152 E CB 2.106 31.849 29.700 0.071 0.000 1.218 152 E HN 0.350 nan 8.360 nan 0.000 0.425 153 L N 3.115 124.183 121.223 -0.258 0.000 2.410 153 L HA 0.831 5.173 4.340 0.004 0.000 0.270 153 L C 0.063 176.618 176.870 -0.526 0.000 0.983 153 L CA -0.607 54.049 54.840 -0.308 0.000 0.822 153 L CB 2.157 44.125 42.059 -0.152 0.000 1.285 153 L HN 0.755 nan 8.230 nan 0.000 0.409 154 G N 1.736 110.007 108.800 -0.882 0.000 2.682 154 G HA2 0.766 4.729 3.960 0.004 0.000 0.303 154 G HA3 0.766 4.729 3.960 0.004 0.000 0.303 154 G C -1.945 172.386 174.900 -0.949 0.000 1.341 154 G CA -0.472 44.038 45.100 -0.983 0.000 0.784 154 G HN 0.488 nan 8.290 nan 0.000 0.497 155 F N -1.063 118.531 119.950 -0.594 0.000 2.654 155 F HA 0.731 5.260 4.527 0.004 0.000 0.308 155 F C -1.753 174.105 175.800 0.096 0.000 1.108 155 F CA -1.370 56.490 58.000 -0.234 0.000 0.957 155 F CB 1.650 40.600 39.000 -0.083 0.000 1.309 155 F HN 0.311 nan 8.300 nan 0.000 0.446 156 D N 1.373 121.986 120.400 0.354 0.000 2.181 156 D HA 0.241 4.883 4.640 0.004 0.000 0.248 156 D C -1.759 174.855 176.300 0.522 0.000 1.020 156 D CA -0.029 54.150 54.000 0.299 0.000 0.891 156 D CB 2.222 43.206 40.800 0.305 0.000 1.187 156 D HN 0.722 nan 8.370 nan 0.000 0.443 157 Y N 2.233 122.804 120.300 0.452 0.000 2.338 157 Y HA 0.221 4.774 4.550 0.005 0.000 0.328 157 Y C -0.494 175.589 175.900 0.305 0.000 0.965 157 Y CA -1.053 57.321 58.100 0.457 0.000 1.208 157 Y CB 0.844 39.670 38.460 0.611 0.000 1.132 157 Y HN 0.160 nan 8.280 nan 0.000 0.469 158 M N 7.202 126.686 119.600 -0.193 0.000 2.269 158 M HA 0.054 4.536 4.480 0.004 0.000 0.350 158 M C 0.494 176.792 176.300 -0.004 0.000 1.429 158 M CA 0.701 55.947 55.300 -0.088 0.000 1.063 158 M CB 0.422 32.931 32.600 -0.153 0.000 1.841 158 M HN 0.856 nan 8.290 nan 0.000 0.455 159 L N 2.220 123.539 121.223 0.160 0.000 2.253 159 L HA -0.021 4.321 4.340 0.004 0.000 0.205 159 L C 0.862 177.799 176.870 0.112 0.000 1.078 159 L CA 0.530 55.498 54.840 0.212 0.000 0.805 159 L CB -0.302 41.919 42.059 0.269 0.000 0.963 159 L HN 0.767 nan 8.230 nan 0.000 0.459 160 N N -1.921 116.816 118.700 0.061 0.000 3.630 160 N HA 0.068 4.810 4.740 0.004 0.000 0.345 160 N C 0.460 175.932 175.510 -0.062 0.000 1.621 160 N CA -0.685 52.377 53.050 0.020 0.000 0.678 160 N CB 0.057 38.579 38.487 0.059 0.000 2.628 160 N HN -0.174 nan 8.380 nan 0.000 0.616 161 E N -1.117 119.021 120.200 -0.104 0.000 2.153 161 E HA -0.152 4.201 4.350 0.004 0.000 0.194 161 E C 0.421 176.661 176.600 -0.601 0.000 0.988 161 E CA 1.573 57.789 56.400 -0.306 0.000 0.811 161 E CB -0.232 29.248 29.700 -0.367 0.000 0.746 161 E HN 0.560 nan 8.360 nan 0.000 0.466 162 H N -1.269 117.628 119.070 -0.288 0.000 3.067 162 H HA 0.352 4.911 4.556 0.005 0.000 0.241 162 H C 0.068 174.951 175.328 -0.742 0.000 0.961 162 H CA 0.247 55.862 56.048 -0.721 0.000 1.123 162 H CB 0.600 29.667 29.762 -1.157 0.000 1.448 162 H HN 0.025 nan 8.280 nan 0.000 0.457 163 A N 1.774 124.469 122.820 -0.209 0.000 2.354 163 A HA 0.574 4.897 4.320 0.004 0.000 0.269 163 A C -0.510 177.140 177.584 0.110 0.000 1.109 163 A CA -0.321 51.746 52.037 0.050 0.000 0.800 163 A CB -0.107 19.030 19.000 0.228 0.000 1.045 163 A HN 0.345 nan 8.150 nan 0.000 0.489 164 L N -0.441 120.909 121.223 0.212 0.000 2.415 164 L HA 0.904 5.246 4.340 0.004 0.000 0.256 164 L C -0.746 176.387 176.870 0.439 0.000 1.010 164 L CA -0.777 54.231 54.840 0.279 0.000 0.826 164 L CB 1.352 43.511 42.059 0.166 0.000 1.405 164 L HN 0.565 nan 8.230 nan 0.000 0.410 165 F N 1.477 121.581 119.950 0.257 0.000 2.450 165 F HA 0.767 5.296 4.527 0.004 0.000 0.332 165 F C -0.503 175.263 175.800 -0.057 0.000 1.093 165 F CA -0.235 57.774 58.000 0.015 0.000 1.003 165 F CB 1.651 40.692 39.000 0.069 0.000 1.151 165 F HN 0.858 nan 8.300 nan 0.000 0.474 166 N N 5.290 123.300 118.700 -1.149 0.000 2.235 166 N HA 0.612 5.354 4.740 0.004 0.000 0.293 166 N C -1.822 172.989 175.510 -1.166 0.000 1.083 166 N CA -0.545 51.950 53.050 -0.924 0.000 0.801 166 N CB 1.677 39.927 38.487 -0.395 0.000 1.559 166 N HN 0.669 nan 8.380 nan 0.000 0.472 167 M N 2.058 120.983 119.600 -1.125 0.000 2.386 167 M HA 0.744 5.226 4.480 0.004 0.000 0.293 167 M C -1.437 174.512 176.300 -0.585 0.000 1.120 167 M CA -0.831 54.019 55.300 -0.749 0.000 0.909 167 M CB 2.256 34.473 32.600 -0.639 0.000 1.661 167 M HN 0.678 nan 8.290 nan 0.000 0.452 168 A N 1.872 124.428 122.820 -0.440 0.000 2.549 168 A HA 0.880 5.202 4.320 0.004 0.000 0.297 168 A C -1.912 175.287 177.584 -0.641 0.000 1.061 168 A CA -0.770 50.880 52.037 -0.646 0.000 0.690 168 A CB 2.160 20.640 19.000 -0.867 0.000 1.287 168 A HN 0.707 nan 8.150 nan 0.000 0.402 169 V N 2.320 121.834 119.914 -0.667 0.000 2.709 169 V HA 0.816 4.939 4.120 0.004 0.000 0.308 169 V C -1.749 174.100 176.094 -0.407 0.000 1.062 169 V CA -0.640 61.423 62.300 -0.394 0.000 0.901 169 V CB 1.565 33.340 31.823 -0.079 0.000 1.003 169 V HN 0.831 nan 8.190 nan 0.000 0.425 170 W N 4.986 126.276 121.300 -0.018 0.000 2.761 170 W HA 0.459 5.122 4.660 0.004 0.000 0.340 170 W C -1.171 175.270 176.519 -0.130 0.000 1.072 170 W CA -0.819 56.504 57.345 -0.038 0.000 1.215 170 W CB 2.047 31.457 29.460 -0.083 0.000 1.420 170 W HN 0.704 nan 8.180 nan 0.000 0.519 171 Y N 2.784 122.981 120.300 -0.172 0.000 2.352 171 Y HA 0.554 5.107 4.550 0.004 0.000 0.339 171 Y C -0.657 175.064 175.900 -0.297 0.000 0.992 171 Y CA -0.753 56.972 58.100 -0.626 0.000 1.100 171 Y CB 1.186 38.995 38.460 -1.086 0.000 1.192 171 Y HN 0.290 nan 8.280 nan 0.000 0.458 172 M N 5.441 124.437 119.600 -1.007 0.000 2.197 172 M HA 0.192 4.675 4.480 0.004 0.000 0.301 172 M C -1.340 174.471 176.300 -0.814 0.000 0.987 172 M CA -0.885 54.022 55.300 -0.656 0.000 0.921 172 M CB 1.496 33.843 32.600 -0.422 0.000 1.569 172 M HN 0.620 nan 8.290 nan 0.000 0.431 173 D N 4.959 125.100 120.400 -0.431 0.000 2.348 173 D HA 0.285 4.928 4.640 0.004 0.000 0.259 173 D C -1.115 175.087 176.300 -0.162 0.000 1.296 173 D CA 0.428 54.299 54.000 -0.214 0.000 0.931 173 D CB 0.198 40.996 40.800 -0.003 0.000 1.067 173 D HN 0.469 nan 8.370 nan 0.000 0.503 174 I N 3.513 123.977 120.570 -0.177 0.000 2.468 174 I HA 0.271 4.444 4.170 0.004 0.000 0.285 174 I C -0.802 175.291 176.117 -0.039 0.000 1.039 174 I CA -0.863 60.376 61.300 -0.103 0.000 1.074 174 I CB 1.783 39.694 38.000 -0.149 0.000 1.228 174 I HN 0.117 nan 8.210 nan 0.000 0.436 175 D N 4.121 124.527 120.400 0.009 0.000 2.593 175 D HA 0.347 4.990 4.640 0.004 0.000 0.251 175 D C -0.541 175.765 176.300 0.009 0.000 1.140 175 D CA -0.188 53.814 54.000 0.004 0.000 0.855 175 D CB 2.874 43.683 40.800 0.016 0.000 1.267 175 D HN 0.327 nan 8.370 nan 0.000 0.532 176 T N 0.829 115.338 114.554 -0.074 0.000 2.887 176 T HA 0.456 4.808 4.350 0.004 0.000 0.288 176 T C -0.783 173.829 174.700 -0.145 0.000 1.021 176 T CA -0.736 61.274 62.100 -0.150 0.000 1.000 176 T CB 1.031 69.597 68.868 -0.504 0.000 1.034 176 T HN 0.004 nan 8.240 nan 0.000 0.467 177 K N 2.639 122.977 120.400 -0.103 0.000 2.253 177 K HA 0.684 5.006 4.320 0.004 0.000 0.277 177 K C -0.298 176.234 176.600 -0.114 0.000 1.053 177 K CA -0.280 55.958 56.287 -0.081 0.000 0.892 177 K CB 1.315 33.798 32.500 -0.028 0.000 1.102 177 K HN 0.651 nan 8.250 nan 0.000 0.469 178 A N 2.252 124.999 122.820 -0.121 0.000 2.301 178 A HA 0.559 4.882 4.320 0.004 0.000 0.298 178 A C -0.376 177.175 177.584 -0.055 0.000 1.185 178 A CA -0.526 51.441 52.037 -0.117 0.000 0.830 178 A CB 0.439 19.355 19.000 -0.140 0.000 1.112 178 A HN 0.686 nan 8.150 nan 0.000 0.508 179 S N 1.677 117.357 115.700 -0.033 0.000 2.536 179 S HA 0.862 5.334 4.470 0.004 0.000 0.287 179 S C -0.735 173.879 174.600 0.023 0.000 1.101 179 S CA -0.560 57.642 58.200 0.002 0.000 0.950 179 S CB 0.977 64.183 63.200 0.010 0.000 1.056 179 S HN 0.642 nan 8.310 nan 0.000 0.481 180 I N 1.448 122.055 120.570 0.061 0.000 2.802 180 I HA 0.426 4.599 4.170 0.004 0.000 0.298 180 I C -1.039 175.149 176.117 0.119 0.000 1.176 180 I CA -1.033 60.332 61.300 0.109 0.000 1.025 180 I CB 2.223 40.332 38.000 0.181 0.000 1.243 180 I HN 0.507 nan 8.210 nan 0.000 0.424 181 N N 2.810 121.575 118.700 0.108 0.000 2.524 181 N HA 0.690 5.432 4.740 0.004 0.000 0.283 181 N C 0.328 175.864 175.510 0.044 0.000 1.142 181 N CA 0.601 53.689 53.050 0.063 0.000 0.984 181 N CB 1.585 40.097 38.487 0.041 0.000 1.155 181 N HN 1.023 nan 8.380 nan 0.000 0.467 182 G N 1.396 110.165 108.800 -0.051 0.000 2.627 182 G HA2 -0.171 3.792 3.960 0.004 0.000 0.214 182 G HA3 -0.171 3.792 3.960 0.004 0.000 0.214 182 G C -3.014 171.701 174.900 -0.308 0.000 1.331 182 G CA -1.099 43.870 45.100 -0.217 0.000 0.891 182 G HN 0.481 nan 8.290 nan 0.000 0.539 183 P HA 0.280 nan 4.420 nan 0.000 0.276 183 P C 1.044 178.116 177.300 -0.380 0.000 1.264 183 P CA 0.536 63.109 63.100 -0.877 0.000 0.769 183 P CB 1.235 32.322 31.700 -1.021 0.000 0.840 184 S N 3.751 119.291 115.700 -0.267 0.000 2.368 184 S HA -0.175 4.298 4.470 0.004 0.000 0.225 184 S C 1.577 176.103 174.600 -0.122 0.000 1.030 184 S CA 0.900 59.013 58.200 -0.146 0.000 0.999 184 S CB -1.224 61.918 63.200 -0.096 0.000 0.844 184 S HN 0.420 nan 8.310 nan 0.000 0.459 185 A N 1.729 124.471 122.820 -0.129 0.000 2.253 185 A HA 0.547 4.870 4.320 0.004 0.000 0.225 185 A C 0.193 177.722 177.584 -0.091 0.000 1.521 185 A CA 0.045 52.029 52.037 -0.089 0.000 1.494 185 A CB -1.177 17.782 19.000 -0.069 0.000 0.804 185 A HN 0.692 nan 8.150 nan 0.000 0.614 186 L N -4.072 117.092 121.223 -0.099 0.000 3.064 186 L HA 0.604 4.947 4.340 0.004 0.000 0.282 186 L C 1.017 177.845 176.870 -0.070 0.000 1.045 186 L CA 0.362 55.155 54.840 -0.078 0.000 0.986 186 L CB 0.065 42.070 42.059 -0.089 0.000 1.571 186 L HN 0.149 nan 8.230 nan 0.000 0.377 187 G N 0.153 108.922 108.800 -0.052 0.000 2.498 187 G HA2 0.052 4.015 3.960 0.004 0.000 0.219 187 G HA3 0.052 4.015 3.960 0.004 0.000 0.219 187 G C 0.217 175.089 174.900 -0.048 0.000 1.119 187 G CA 1.016 46.091 45.100 -0.041 0.000 0.766 187 G HN 0.425 nan 8.290 nan 0.000 0.552 188 V N 0.605 120.477 119.914 -0.069 0.000 2.649 188 V HA 0.227 4.350 4.120 0.004 0.000 0.292 188 V C 1.017 177.069 176.094 -0.071 0.000 1.055 188 V CA -0.096 62.164 62.300 -0.066 0.000 1.023 188 V CB 1.601 33.377 31.823 -0.079 0.000 0.992 188 V HN 0.292 nan 8.190 nan 0.000 0.480 189 N N 1.844 120.519 118.700 -0.042 0.000 2.397 189 N HA 0.106 4.849 4.740 0.004 0.000 0.190 189 N C -0.101 175.399 175.510 -0.016 0.000 1.099 189 N CA 0.395 53.425 53.050 -0.032 0.000 0.876 189 N CB 0.577 39.052 38.487 -0.019 0.000 1.143 189 N HN 0.574 nan 8.380 nan 0.000 0.468 190 K N 0.456 120.854 120.400 -0.004 0.000 2.565 190 K HA 0.308 4.631 4.320 0.004 0.000 0.249 190 K C -1.374 175.249 176.600 0.038 0.000 0.958 190 K CA -0.428 55.871 56.287 0.020 0.000 0.806 190 K CB 1.618 34.129 32.500 0.019 0.000 1.194 190 K HN -0.068 nan 8.250 nan 0.000 0.434 191 T N 2.782 117.383 114.554 0.078 0.000 2.829 191 T HA 0.441 4.794 4.350 0.004 0.000 0.282 191 T C -0.360 174.381 174.700 0.068 0.000 0.990 191 T CA -0.587 61.576 62.100 0.105 0.000 1.028 191 T CB 1.212 70.222 68.868 0.237 0.000 0.951 191 T HN 0.236 nan 8.240 nan 0.000 0.460 192 K N 1.730 122.156 120.400 0.044 0.000 2.482 192 K HA 0.734 5.057 4.320 0.004 0.000 0.251 192 K C -1.640 174.963 176.600 0.005 0.000 0.936 192 K CA -0.828 55.469 56.287 0.018 0.000 0.791 192 K CB 2.806 35.314 32.500 0.013 0.000 1.213 192 K HN 0.360 nan 8.250 nan 0.000 0.428 193 V N 2.286 122.190 119.914 -0.017 0.000 2.851 193 V HA 0.326 4.448 4.120 0.004 0.000 0.307 193 V C -1.854 174.212 176.094 -0.047 0.000 1.129 193 V CA -0.719 61.564 62.300 -0.028 0.000 0.932 193 V CB 2.174 33.977 31.823 -0.033 0.000 1.024 193 V HN 0.697 nan 8.190 nan 0.000 0.426 194 D N 5.010 125.387 120.400 -0.039 0.000 2.359 194 D HA 0.418 5.061 4.640 0.004 0.000 0.230 194 D C -0.353 175.915 176.300 -0.055 0.000 1.118 194 D CA 0.133 54.105 54.000 -0.046 0.000 0.844 194 D CB 1.830 42.616 40.800 -0.024 0.000 1.059 194 D HN 0.351 nan 8.370 nan 0.000 0.493 195 V N 2.770 122.632 119.914 -0.087 0.000 2.370 195 V HA 0.144 4.266 4.120 0.004 0.000 0.279 195 V C -0.009 176.041 176.094 -0.073 0.000 1.029 195 V CA -0.816 61.431 62.300 -0.089 0.000 0.870 195 V CB 1.454 33.196 31.823 -0.136 0.000 0.984 195 V HN 0.296 nan 8.190 nan 0.000 0.451 196 D N 4.058 124.432 120.400 -0.043 0.000 2.411 196 D HA 0.269 4.911 4.640 0.004 0.000 0.225 196 D C 0.926 177.201 176.300 -0.041 0.000 1.156 196 D CA -0.121 53.862 54.000 -0.028 0.000 0.874 196 D CB 1.823 42.624 40.800 0.002 0.000 1.034 196 D HN 0.240 nan 8.370 nan 0.000 0.502 197 V N 1.531 121.406 119.914 -0.066 0.000 2.283 197 V HA -0.172 3.950 4.120 0.004 0.000 0.243 197 V C 0.363 176.395 176.094 -0.104 0.000 1.039 197 V CA 0.705 62.950 62.300 -0.093 0.000 1.016 197 V CB -0.524 31.235 31.823 -0.106 0.000 0.650 197 V HN 0.590 nan 8.190 nan 0.000 0.449 198 D N -0.278 120.027 120.400 -0.159 0.000 2.735 198 D HA -0.112 4.531 4.640 0.004 0.000 0.235 198 D C -2.514 173.588 176.300 -0.329 0.000 1.175 198 D CA 0.514 54.355 54.000 -0.265 0.000 0.683 198 D CB -1.074 39.706 40.800 -0.034 0.000 1.008 198 D HN 0.397 nan 8.370 nan 0.000 0.416 199 P HA 0.159 nan 4.420 nan 0.000 0.275 199 P C 0.008 177.105 177.300 -0.339 0.000 1.228 199 P CA -0.354 62.610 63.100 -0.227 0.000 0.786 199 P CB 0.486 32.049 31.700 -0.227 0.000 0.927 200 W N 2.004 123.284 121.300 -0.032 0.000 2.316 200 W HA 0.395 5.057 4.660 0.004 0.000 0.311 200 W C -0.478 175.883 176.519 -0.263 0.000 1.217 200 W CA -0.049 57.230 57.345 -0.110 0.000 1.199 200 W CB 0.815 30.245 29.460 -0.049 0.000 1.202 200 W HN 0.033 nan 8.180 nan 0.000 0.528 201 V N 4.778 124.632 119.914 -0.101 0.000 2.495 201 V HA 0.404 4.526 4.120 0.004 0.000 0.298 201 V C -0.969 175.124 176.094 -0.003 0.000 1.031 201 V CA -1.328 60.984 62.300 0.020 0.000 0.871 201 V CB 0.886 32.784 31.823 0.125 0.000 0.988 201 V HN 0.293 nan 8.190 nan 0.000 0.432 202 Y N 4.370 124.884 120.300 0.357 0.000 2.376 202 Y HA 0.766 5.318 4.550 0.004 0.000 0.340 202 Y C -0.030 176.039 175.900 0.281 0.000 0.965 202 Y CA -0.814 57.435 58.100 0.249 0.000 1.078 202 Y CB 2.111 40.663 38.460 0.155 0.000 1.193 202 Y HN 0.668 nan 8.280 nan 0.000 0.452 203 M N 5.628 125.421 119.600 0.322 0.000 2.326 203 M HA 0.689 5.172 4.480 0.004 0.000 0.306 203 M C -2.171 174.169 176.300 0.067 0.000 1.054 203 M CA -0.529 54.934 55.300 0.271 0.000 0.922 203 M CB 1.638 34.474 32.600 0.394 0.000 1.632 203 M HN 0.731 nan 8.290 nan 0.000 0.436 204 I N 4.500 125.122 120.570 0.087 0.000 2.533 204 I HA 0.960 5.133 4.170 0.004 0.000 0.290 204 I C -0.662 175.450 176.117 -0.008 0.000 1.056 204 I CA -0.053 61.212 61.300 -0.059 0.000 1.057 204 I CB 1.703 39.711 38.000 0.014 0.000 1.240 204 I HN 0.868 nan 8.210 nan 0.000 0.423 205 G N 5.255 113.905 108.800 -0.250 0.000 2.500 205 G HA2 0.449 4.411 3.960 0.004 0.000 0.299 205 G HA3 0.449 4.411 3.960 0.004 0.000 0.299 205 G C -1.990 172.636 174.900 -0.457 0.000 1.242 205 G CA -0.548 44.457 45.100 -0.157 0.000 0.859 205 G HN 0.430 nan 8.290 nan 0.000 0.481 206 F N -0.628 119.361 119.950 0.065 0.000 2.611 206 F HA 0.834 5.363 4.527 0.004 0.000 0.324 206 F C 0.765 176.589 175.800 0.040 0.000 1.061 206 F CA 0.162 58.221 58.000 0.098 0.000 0.954 206 F CB 2.614 41.708 39.000 0.156 0.000 1.301 206 F HN 0.857 nan 8.300 nan 0.000 0.482 207 G N -0.304 108.652 108.800 0.260 0.000 2.687 207 G HA2 0.555 4.518 3.960 0.004 0.000 0.291 207 G HA3 0.555 4.518 3.960 0.004 0.000 0.291 207 G C -2.680 172.321 174.900 0.167 0.000 1.420 207 G CA -0.647 44.531 45.100 0.130 0.000 0.796 207 G HN 0.490 nan 8.290 nan 0.000 0.485 208 Y N 0.092 120.319 120.300 -0.121 0.000 2.433 208 Y HA 0.602 5.155 4.550 0.005 0.000 0.337 208 Y C -0.369 175.262 175.900 -0.447 0.000 1.026 208 Y CA -0.923 57.019 58.100 -0.264 0.000 1.037 208 Y CB 2.298 40.565 38.460 -0.321 0.000 1.245 208 Y HN 0.510 nan 8.280 nan 0.000 0.443 209 K N 5.647 125.562 120.400 -0.809 0.000 2.185 209 K HA 0.480 4.802 4.320 0.004 0.000 0.269 209 K C -1.922 174.224 176.600 -0.756 0.000 0.987 209 K CA -0.470 55.429 56.287 -0.646 0.000 0.865 209 K CB 0.608 32.771 32.500 -0.562 0.000 1.090 209 K HN 0.569 nan 8.250 nan 0.000 0.450 210 F N 3.646 123.549 119.950 -0.077 0.000 2.361 210 F HA 0.276 4.805 4.527 0.004 0.000 0.364 210 F C 0.407 176.220 175.800 0.021 0.000 1.117 210 F CA -0.776 57.250 58.000 0.043 0.000 1.071 210 F CB 0.773 39.904 39.000 0.219 0.000 1.188 210 F HN 0.585 nan 8.300 nan 0.000 0.464 211 H N 1.362 120.590 119.070 0.263 0.000 2.745 211 H HA 0.610 5.169 4.556 0.006 0.000 0.373 211 H C 0.098 175.529 175.328 0.171 0.000 1.226 211 H CA 0.332 56.472 56.048 0.153 0.000 1.435 211 H CB 0.761 30.590 29.762 0.112 0.000 1.461 211 H HN 0.819 nan 8.280 nan 0.000 0.616 212 A N 0.000 122.937 122.820 0.194 0.000 2.254 212 A HA 0.000 4.323 4.320 0.004 0.000 0.244 212 A CA 0.000 52.127 52.037 0.149 0.000 0.836 212 A CB 0.000 19.087 19.000 0.145 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486