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 1fvc_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIK DTYIHWVRQA PGKGLEWVAR DATA SEQUENCE IYPTNGYTRY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcSRWG DATA SEQUENCE GDGFYAMDYW GQGTLVTVSS 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.598 176.600 -0.003 0.000 1.382 1 E CA 0.000 56.411 56.400 0.018 0.000 0.976 1 E CB 0.000 29.712 29.700 0.020 0.000 0.812 2 V N 3.215 123.083 119.914 -0.077 0.000 2.400 2 V HA -0.010 4.111 4.120 0.002 0.000 0.263 2 V C 0.176 176.122 176.094 -0.247 0.000 1.026 2 V CA 0.880 63.042 62.300 -0.230 0.000 1.077 2 V CB -0.376 31.038 31.823 -0.682 0.000 1.054 2 V HN 0.272 nan 8.190 nan 0.000 0.477 3 Q N 4.956 124.742 119.800 -0.023 0.000 2.418 3 Q HA 0.708 5.049 4.340 0.002 0.000 0.282 3 Q C -1.937 174.132 176.000 0.114 0.000 1.044 3 Q CA -1.149 54.689 55.803 0.060 0.000 0.813 3 Q CB 2.304 31.089 28.738 0.077 0.000 1.428 3 Q HN 0.323 nan 8.270 nan 0.000 0.402 4 L N 2.081 123.383 121.223 0.131 0.000 2.313 4 L HA 0.641 4.982 4.340 0.002 0.000 0.283 4 L C -0.709 176.211 176.870 0.084 0.000 1.013 4 L CA -0.959 53.941 54.840 0.100 0.000 0.816 4 L CB 1.485 43.601 42.059 0.094 0.000 1.236 4 L HN 0.626 nan 8.230 nan 0.000 0.419 5 V N 3.242 123.189 119.914 0.055 0.000 2.448 5 V HA 0.431 4.552 4.120 0.002 0.000 0.295 5 V C 0.115 176.253 176.094 0.073 0.000 1.025 5 V CA -0.755 61.586 62.300 0.068 0.000 0.859 5 V CB 2.253 34.106 31.823 0.051 0.000 0.988 5 V HN 0.739 nan 8.190 nan 0.000 0.431 6 E N 2.279 122.543 120.200 0.108 0.000 2.232 6 E HA 0.848 5.199 4.350 0.002 0.000 0.264 6 E C -0.959 175.719 176.600 0.130 0.000 0.973 6 E CA -0.669 55.822 56.400 0.153 0.000 0.849 6 E CB 2.100 31.929 29.700 0.214 0.000 1.198 6 E HN 0.666 nan 8.360 nan 0.000 0.407 7 S N -1.049 114.735 115.700 0.141 0.000 2.567 7 S HA 0.619 5.090 4.470 0.002 0.000 0.270 7 S C 0.118 174.756 174.600 0.064 0.000 1.152 7 S CA -0.303 57.950 58.200 0.089 0.000 0.835 7 S CB 1.752 64.997 63.200 0.074 0.000 1.115 7 S HN 0.887 nan 8.310 nan 0.000 0.459 8 G N 0.055 108.870 108.800 0.025 0.000 2.231 8 G HA2 -0.021 3.940 3.960 0.002 0.000 0.206 8 G HA3 -0.021 3.940 3.960 0.002 0.000 0.206 8 G C 0.357 175.226 174.900 -0.053 0.000 0.996 8 G CA -0.110 44.980 45.100 -0.018 0.000 0.645 8 G HN 1.197 nan 8.290 nan 0.000 0.498 9 G N -0.205 108.576 108.800 -0.031 0.000 2.507 9 G HA2 0.788 4.749 3.960 0.002 0.000 0.271 9 G HA3 0.788 4.749 3.960 0.002 0.000 0.271 9 G C 0.441 175.326 174.900 -0.024 0.000 1.189 9 G CA 0.516 45.591 45.100 -0.041 0.000 0.859 9 G HN 1.498 nan 8.290 nan 0.000 0.542 10 G N -0.819 107.965 108.800 -0.027 0.000 2.500 10 G HA2 0.493 4.454 3.960 0.002 0.000 0.299 10 G HA3 0.493 4.454 3.960 0.002 0.000 0.299 10 G C -1.647 173.247 174.900 -0.011 0.000 1.242 10 G CA -0.658 44.433 45.100 -0.014 0.000 0.859 10 G HN 0.979 nan 8.290 nan 0.000 0.481 11 L N 0.104 121.322 121.223 -0.009 0.000 2.334 11 L HA 0.872 5.213 4.340 0.002 0.000 0.277 11 L C -0.418 176.443 176.870 -0.015 0.000 1.075 11 L CA -0.544 54.292 54.840 -0.006 0.000 0.804 11 L CB 1.557 43.615 42.059 -0.001 0.000 1.174 11 L HN 0.566 nan 8.230 nan 0.000 0.438 12 V N 3.595 123.500 119.914 -0.014 0.000 3.000 12 V HA 0.369 4.490 4.120 0.002 0.000 0.300 12 V C -0.765 175.322 176.094 -0.011 0.000 1.251 12 V CA -0.665 61.622 62.300 -0.022 0.000 0.972 12 V CB 2.388 34.187 31.823 -0.041 0.000 1.065 12 V HN 0.859 nan 8.190 nan 0.000 0.431 13 Q N 4.296 124.089 119.800 -0.012 0.000 2.317 13 Q HA 0.468 4.809 4.340 0.002 0.000 0.229 13 Q C -2.470 173.528 176.000 -0.003 0.000 0.984 13 Q CA -1.389 54.411 55.803 -0.005 0.000 0.911 13 Q CB 0.613 29.347 28.738 -0.007 0.000 1.217 13 Q HN 0.437 nan 8.270 nan 0.000 0.501 14 P HA 0.009 nan 4.420 nan 0.000 0.265 14 P C 0.119 177.420 177.300 0.002 0.000 1.187 14 P CA 1.192 64.297 63.100 0.007 0.000 0.766 14 P CB 0.406 32.111 31.700 0.009 0.000 0.820 15 G N 1.474 110.278 108.800 0.005 0.000 2.180 15 G HA2 -0.199 3.762 3.960 0.002 0.000 0.263 15 G HA3 -0.199 3.762 3.960 0.002 0.000 0.263 15 G C 0.688 175.582 174.900 -0.011 0.000 0.989 15 G CA 0.142 45.242 45.100 -0.001 0.000 0.692 15 G HN 0.881 nan 8.290 nan 0.000 0.526 16 G N -1.180 107.611 108.800 -0.016 0.000 2.510 16 G HA2 0.687 4.648 3.960 0.002 0.000 0.280 16 G HA3 0.687 4.648 3.960 0.002 0.000 0.280 16 G C -0.027 174.843 174.900 -0.050 0.000 1.386 16 G CA 0.628 45.709 45.100 -0.032 0.000 1.047 16 G HN 1.221 nan 8.290 nan 0.000 0.527 17 S N -1.849 113.808 115.700 -0.072 0.000 2.564 17 S HA 0.753 5.224 4.470 0.002 0.000 0.274 17 S C -1.337 173.180 174.600 -0.138 0.000 1.124 17 S CA -0.633 57.502 58.200 -0.108 0.000 0.869 17 S CB 1.142 64.286 63.200 -0.093 0.000 1.105 17 S HN 0.508 nan 8.310 nan 0.000 0.472 18 L N 2.505 123.607 121.223 -0.203 0.000 2.545 18 L HA 0.564 4.905 4.340 0.002 0.000 0.258 18 L C -0.766 175.932 176.870 -0.286 0.000 0.942 18 L CA -0.556 54.146 54.840 -0.229 0.000 0.855 18 L CB 2.384 44.285 42.059 -0.263 0.000 1.374 18 L HN 0.651 nan 8.230 nan 0.000 0.411 19 R N 2.788 123.157 120.500 -0.217 0.000 2.320 19 R HA 0.595 4.936 4.340 0.002 0.000 0.319 19 R C -1.487 174.719 176.300 -0.156 0.000 0.969 19 R CA -0.726 55.257 56.100 -0.195 0.000 0.857 19 R CB 1.058 31.284 30.300 -0.124 0.000 1.160 19 R HN 0.372 nan 8.270 nan 0.000 0.491 20 L N 1.836 122.904 121.223 -0.259 0.000 2.379 20 L HA 0.425 4.766 4.340 0.002 0.000 0.269 20 L C 0.000 176.890 176.870 0.032 0.000 1.084 20 L CA 0.197 54.924 54.840 -0.190 0.000 0.802 20 L CB 1.943 43.708 42.059 -0.490 0.000 1.175 20 L HN 0.554 nan 8.230 nan 0.000 0.448 21 S N 0.184 115.995 115.700 0.184 0.000 2.503 21 S HA 0.511 4.982 4.470 0.002 0.000 0.301 21 S C -1.101 173.654 174.600 0.259 0.000 1.087 21 S CA -0.548 57.769 58.200 0.195 0.000 1.042 21 S CB 1.515 64.788 63.200 0.121 0.000 1.043 21 S HN 0.686 nan 8.310 nan 0.000 0.489 22 c N 3.916 122.577 118.600 0.102 0.000 2.455 22 c HA 0.792 5.363 4.570 0.002 0.000 0.321 22 c C 0.047 174.074 174.090 -0.105 0.000 1.102 22 c CA -0.488 55.825 56.329 -0.027 0.000 1.413 22 c CB -1.352 41.007 42.510 -0.251 0.000 1.952 22 c HN 0.926 nan 8.230 nan 0.000 0.428 23 A N 4.966 127.746 122.820 -0.066 0.000 2.249 23 A HA 0.772 5.093 4.320 0.002 0.000 0.314 23 A C 0.445 177.979 177.584 -0.082 0.000 1.290 23 A CA 0.083 52.066 52.037 -0.089 0.000 0.893 23 A CB 0.564 19.535 19.000 -0.049 0.000 1.165 23 A HN 1.640 nan 8.150 nan 0.000 0.530 24 A N 2.152 124.879 122.820 -0.155 0.000 2.351 24 A HA 0.672 4.993 4.320 0.002 0.000 0.257 24 A C 0.480 177.939 177.584 -0.208 0.000 1.087 24 A CA 0.234 52.134 52.037 -0.229 0.000 0.798 24 A CB 0.436 19.079 19.000 -0.596 0.000 1.033 24 A HN 1.629 nan 8.150 nan 0.000 0.488 25 S N -0.157 115.456 115.700 -0.145 0.000 2.566 25 S HA 0.576 5.047 4.470 0.002 0.000 0.273 25 S C 0.422 175.030 174.600 0.014 0.000 1.157 25 S CA 0.687 58.842 58.200 -0.076 0.000 0.938 25 S CB 0.853 64.041 63.200 -0.019 0.000 1.087 25 S HN 2.627 nan 8.310 nan 0.000 0.474 26 G N 3.042 111.843 108.800 0.002 0.000 2.279 26 G HA2 -0.167 3.794 3.960 0.002 0.000 0.223 26 G HA3 -0.167 3.794 3.960 0.002 0.000 0.223 26 G C -0.063 174.927 174.900 0.150 0.000 1.015 26 G CA 0.639 45.782 45.100 0.072 0.000 0.621 26 G HN 1.642 nan 8.290 nan 0.000 0.506 27 F N -0.088 119.817 119.950 -0.075 0.000 3.012 27 F HA 0.836 5.364 4.527 0.001 0.000 0.346 27 F C -0.556 175.223 175.800 -0.036 0.000 1.239 27 F CA -1.785 56.185 58.000 -0.050 0.000 1.028 27 F CB 0.799 39.764 39.000 -0.059 0.000 1.497 27 F HN 0.117 nan 8.300 nan 0.000 0.521 28 N N -0.043 118.469 118.700 -0.312 0.000 2.310 28 N HA 0.439 5.179 4.740 0.002 0.000 0.292 28 N C 0.303 175.662 175.510 -0.252 0.000 1.049 28 N CA -0.628 52.225 53.050 -0.329 0.000 0.849 28 N CB 2.083 40.508 38.487 -0.102 0.000 1.532 28 N HN 0.767 nan 8.380 nan 0.000 0.479 29 I N 2.715 123.092 120.570 -0.322 0.000 2.248 29 I HA -0.329 3.842 4.170 0.002 0.000 0.248 29 I C 2.230 178.338 176.117 -0.014 0.000 1.107 29 I CA 1.487 62.700 61.300 -0.146 0.000 1.373 29 I CB -0.052 37.839 38.000 -0.182 0.000 1.055 29 I HN 0.696 nan 8.210 nan 0.000 0.418 30 K N 0.456 120.832 120.400 -0.040 0.000 2.103 30 K HA -0.217 4.104 4.320 0.002 0.000 0.207 30 K C 1.466 178.088 176.600 0.038 0.000 1.048 30 K CA 1.924 58.185 56.287 -0.045 0.000 0.930 30 K CB -0.445 32.016 32.500 -0.066 0.000 0.716 30 K HN 0.249 nan 8.250 nan 0.000 0.444 31 D N 1.243 121.707 120.400 0.107 0.000 2.078 31 D HA -0.110 4.531 4.640 0.002 0.000 0.193 31 D C 1.123 177.586 176.300 0.272 0.000 0.990 31 D CA 1.895 56.010 54.000 0.192 0.000 0.827 31 D CB -0.783 40.129 40.800 0.187 0.000 0.975 31 D HN 0.563 nan 8.370 nan 0.000 0.451 32 T N -2.110 112.601 114.554 0.261 0.000 2.862 32 T HA 0.365 4.715 4.350 0.002 0.000 0.276 32 T C -0.059 174.708 174.700 0.112 0.000 0.974 32 T CA -0.771 61.478 62.100 0.249 0.000 0.966 32 T CB 0.541 69.600 68.868 0.319 0.000 1.072 32 T HN -0.095 nan 8.240 nan 0.000 0.538 33 Y N -0.024 120.342 120.300 0.110 0.000 2.308 33 Y HA 0.491 5.042 4.550 0.001 0.000 0.329 33 Y C 0.429 176.208 175.900 -0.201 0.000 1.111 33 Y CA -1.190 56.844 58.100 -0.111 0.000 1.179 33 Y CB 0.783 39.024 38.460 -0.365 0.000 1.201 33 Y HN 0.366 nan 8.280 nan 0.000 0.483 34 I N 4.047 124.531 120.570 -0.142 0.000 2.377 34 I HA 0.247 4.418 4.170 0.002 0.000 0.293 34 I C -0.504 175.338 176.117 -0.458 0.000 0.987 34 I CA -0.793 60.381 61.300 -0.210 0.000 1.185 34 I CB 1.084 39.006 38.000 -0.130 0.000 1.341 34 I HN 0.664 nan 8.210 nan 0.000 0.455 35 H N 4.095 122.983 119.070 -0.303 0.000 2.569 35 H HA 0.447 5.004 4.556 0.002 0.000 0.357 35 H C -1.317 173.820 175.328 -0.318 0.000 1.153 35 H CA -0.280 55.633 56.048 -0.225 0.000 1.193 35 H CB 1.549 31.209 29.762 -0.168 0.000 1.602 35 H HN 0.450 nan 8.280 nan 0.000 0.523 36 W N 1.878 123.165 121.300 -0.022 0.000 2.632 36 W HA 0.619 5.280 4.660 0.001 0.000 0.328 36 W C -1.005 175.544 176.519 0.050 0.000 1.044 36 W CA -0.607 56.772 57.345 0.057 0.000 1.225 36 W CB 1.655 31.159 29.460 0.073 0.000 1.396 36 W HN 0.237 nan 8.180 nan 0.000 0.499 37 V N 4.545 124.713 119.914 0.424 0.000 2.623 37 V HA 0.519 4.640 4.120 0.002 0.000 0.304 37 V C -0.126 176.207 176.094 0.398 0.000 1.054 37 V CA -1.179 61.359 62.300 0.397 0.000 0.882 37 V CB 1.588 33.684 31.823 0.456 0.000 1.002 37 V HN 0.629 nan 8.190 nan 0.000 0.424 38 R N 3.515 124.126 120.500 0.184 0.000 2.893 38 R HA 0.855 5.196 4.340 0.002 0.000 0.245 38 R C -0.793 175.524 176.300 0.028 0.000 1.192 38 R CA -0.981 55.040 56.100 -0.132 0.000 1.077 38 R CB 1.760 31.700 30.300 -0.601 0.000 1.253 38 R HN 0.574 nan 8.270 nan 0.000 0.505 39 Q N 0.631 120.387 119.800 -0.073 0.000 2.567 39 Q HA 0.355 4.696 4.340 0.002 0.000 0.233 39 Q C -1.588 174.400 176.000 -0.020 0.000 0.833 39 Q CA -0.397 55.428 55.803 0.036 0.000 0.844 39 Q CB 1.954 30.795 28.738 0.173 0.000 1.423 39 Q HN 0.848 nan 8.270 nan 0.000 0.442 40 A N 4.747 127.562 122.820 -0.008 0.000 2.483 40 A HA 0.286 4.607 4.320 0.002 0.000 0.238 40 A C -1.715 175.878 177.584 0.015 0.000 1.070 40 A CA -0.795 51.242 52.037 0.001 0.000 0.770 40 A CB -0.015 18.996 19.000 0.018 0.000 1.008 40 A HN 0.717 nan 8.150 nan 0.000 0.497 41 P HA -0.240 nan 4.420 nan 0.000 0.219 41 P C 1.608 178.920 177.300 0.020 0.000 1.158 41 P CA 2.486 65.598 63.100 0.019 0.000 0.895 41 P CB 0.102 31.814 31.700 0.019 0.000 0.792 42 G N -1.787 107.025 108.800 0.020 0.000 2.426 42 G HA2 -0.072 3.889 3.960 0.002 0.000 0.214 42 G HA3 -0.072 3.889 3.960 0.002 0.000 0.214 42 G C 0.664 175.576 174.900 0.019 0.000 1.156 42 G CA 0.403 45.514 45.100 0.018 0.000 0.802 42 G HN 0.235 nan 8.290 nan 0.000 0.534 43 K N 0.306 120.720 120.400 0.023 0.000 2.136 43 K HA 0.505 4.826 4.320 0.002 0.000 0.237 43 K C 1.007 177.627 176.600 0.032 0.000 1.048 43 K CA 0.269 56.573 56.287 0.027 0.000 0.880 43 K CB -0.038 32.480 32.500 0.031 0.000 1.105 43 K HN 0.144 nan 8.250 nan 0.000 0.507 44 G N -0.508 108.314 108.800 0.037 0.000 2.532 44 G HA2 0.454 4.415 3.960 0.002 0.000 0.291 44 G HA3 0.454 4.415 3.960 0.002 0.000 0.291 44 G C -0.772 174.168 174.900 0.067 0.000 1.349 44 G CA -0.830 44.294 45.100 0.041 0.000 1.038 44 G HN 0.321 nan 8.290 nan 0.000 0.518 45 L N 0.050 121.322 121.223 0.082 0.000 2.349 45 L HA 0.394 4.735 4.340 0.002 0.000 0.275 45 L C 0.341 177.309 176.870 0.164 0.000 1.115 45 L CA -0.075 54.848 54.840 0.138 0.000 0.820 45 L CB 1.285 43.431 42.059 0.145 0.000 1.135 45 L HN 0.505 nan 8.230 nan 0.000 0.445 46 E N 2.865 123.181 120.200 0.193 0.000 2.255 46 E HA 0.102 4.453 4.350 0.002 0.000 0.256 46 E C -1.425 175.351 176.600 0.294 0.000 0.887 46 E CA -0.806 55.721 56.400 0.212 0.000 0.782 46 E CB 1.081 30.870 29.700 0.147 0.000 1.214 46 E HN 0.504 nan 8.360 nan 0.000 0.417 47 W N 5.987 127.379 121.300 0.154 0.000 2.264 47 W HA 0.084 4.745 4.660 0.001 0.000 0.331 47 W C 0.544 177.182 176.519 0.200 0.000 1.364 47 W CA 0.349 57.801 57.345 0.178 0.000 1.253 47 W CB 0.857 30.399 29.460 0.137 0.000 1.215 47 W HN 0.390 nan 8.180 nan 0.000 0.561 48 V N 2.496 122.185 119.914 -0.375 0.000 3.090 48 V HA 0.676 4.797 4.120 0.002 0.000 0.237 48 V C 0.529 176.132 176.094 -0.818 0.000 1.209 48 V CA 0.514 62.611 62.300 -0.337 0.000 1.209 48 V CB -0.666 31.224 31.823 0.112 0.000 0.971 48 V HN 0.904 nan 8.190 nan 0.000 0.477 49 A N 0.036 122.277 122.820 -0.965 0.000 2.588 49 A HA 0.914 5.235 4.320 0.002 0.000 0.290 49 A C -0.806 176.482 177.584 -0.494 0.000 1.136 49 A CA -0.723 50.873 52.037 -0.734 0.000 0.681 49 A CB 1.912 20.815 19.000 -0.162 0.000 1.282 49 A HN 0.534 nan 8.150 nan 0.000 0.421 50 R N 0.016 120.355 120.500 -0.269 0.000 2.629 50 R HA 0.723 5.064 4.340 0.002 0.000 0.266 50 R C -2.362 173.876 176.300 -0.104 0.000 1.051 50 R CA -0.477 55.511 56.100 -0.187 0.000 0.895 50 R CB 1.545 31.827 30.300 -0.030 0.000 1.246 50 R HN 0.930 nan 8.270 nan 0.000 0.459 51 I N 3.055 123.585 120.570 -0.066 0.000 2.692 51 I HA 0.346 4.517 4.170 0.002 0.000 0.293 51 I C -1.844 174.324 176.117 0.085 0.000 1.200 51 I CA -0.884 60.448 61.300 0.054 0.000 1.036 51 I CB 2.032 40.062 38.000 0.049 0.000 1.258 51 I HN 0.719 nan 8.210 nan 0.000 0.421 52 Y N 9.552 129.797 120.300 -0.093 0.000 2.434 52 Y HA 0.523 5.074 4.550 0.002 0.000 0.341 52 Y C -2.278 173.520 175.900 -0.171 0.000 0.965 52 Y CA -2.745 55.133 58.100 -0.369 0.000 1.205 52 Y CB 1.086 39.238 38.460 -0.513 0.000 1.121 52 Y HN 0.390 nan 8.280 nan 0.000 0.507 53 P HA -0.092 nan 4.420 nan 0.000 0.229 53 P C 1.363 178.516 177.300 -0.246 0.000 1.160 53 P CA 1.752 64.784 63.100 -0.113 0.000 0.777 53 P CB 0.356 32.024 31.700 -0.053 0.000 0.814 54 T N -0.982 113.263 114.554 -0.515 0.000 2.639 54 T HA -0.174 4.177 4.350 0.002 0.000 0.261 54 T C 1.571 176.046 174.700 -0.375 0.000 1.053 54 T CA 1.710 63.536 62.100 -0.456 0.000 1.158 54 T CB -1.485 67.042 68.868 -0.568 0.000 0.863 54 T HN 0.134 nan 8.240 nan 0.000 0.413 55 N N 1.870 120.262 118.700 -0.515 0.000 2.494 55 N HA 0.212 4.953 4.740 0.002 0.000 0.182 55 N C 1.601 177.124 175.510 0.022 0.000 1.076 55 N CA 0.946 53.905 53.050 -0.152 0.000 0.908 55 N CB -0.685 37.793 38.487 -0.015 0.000 0.967 55 N HN 0.807 nan 8.380 nan 0.000 0.449 56 G N -1.493 107.304 108.800 -0.006 0.000 2.176 56 G HA2 -0.314 3.647 3.960 0.002 0.000 0.253 56 G HA3 -0.314 3.647 3.960 0.002 0.000 0.253 56 G C -0.427 174.569 174.900 0.160 0.000 0.979 56 G CA 0.025 45.162 45.100 0.062 0.000 0.641 56 G HN 0.391 nan 8.290 nan 0.000 0.530 57 Y N 2.384 122.715 120.300 0.053 0.000 2.805 57 Y HA 0.340 4.891 4.550 0.002 0.000 0.331 57 Y C 1.515 177.465 175.900 0.084 0.000 1.241 57 Y CA 1.462 59.627 58.100 0.108 0.000 1.546 57 Y CB 0.560 39.145 38.460 0.208 0.000 1.248 57 Y HN 0.404 nan 8.280 nan 0.000 0.559 58 T N 3.584 118.243 114.554 0.175 0.000 2.893 58 T HA 0.797 5.148 4.350 0.002 0.000 0.291 58 T C -0.670 174.007 174.700 -0.038 0.000 1.028 58 T CA -1.321 60.780 62.100 0.001 0.000 0.995 58 T CB 2.070 70.860 68.868 -0.129 0.000 1.051 58 T HN 0.403 nan 8.240 nan 0.000 0.470 59 R N 1.072 121.492 120.500 -0.133 0.000 2.744 59 R HA 0.586 4.926 4.340 0.002 0.000 0.279 59 R C -1.651 174.498 176.300 -0.251 0.000 0.977 59 R CA -0.711 55.391 56.100 0.003 0.000 0.906 59 R CB 1.875 32.334 30.300 0.265 0.000 1.197 59 R HN 0.810 nan 8.270 nan 0.000 0.463 60 Y N -0.742 119.674 120.300 0.194 0.000 2.545 60 Y HA 0.596 5.147 4.550 0.001 0.000 0.348 60 Y C 0.327 176.312 175.900 0.142 0.000 1.002 60 Y CA -1.018 57.089 58.100 0.012 0.000 1.039 60 Y CB 1.976 40.425 38.460 -0.018 0.000 1.271 60 Y HN 0.705 nan 8.280 nan 0.000 0.467 61 A N 0.860 123.801 122.820 0.202 0.000 2.332 61 A HA 0.217 4.538 4.320 0.002 0.000 0.258 61 A C 0.411 178.084 177.584 0.149 0.000 1.087 61 A CA -0.180 52.029 52.037 0.287 0.000 0.802 61 A CB 0.062 19.206 19.000 0.239 0.000 1.042 61 A HN 0.973 nan 8.150 nan 0.000 0.489 62 D N 0.389 120.864 120.400 0.124 0.000 2.221 62 D HA -0.162 4.479 4.640 0.002 0.000 0.204 62 D C 2.188 178.476 176.300 -0.021 0.000 0.982 62 D CA 2.095 56.126 54.000 0.051 0.000 0.857 62 D CB 0.041 40.873 40.800 0.052 0.000 0.934 62 D HN 0.637 nan 8.370 nan 0.000 0.475 63 S N -0.489 115.193 115.700 -0.030 0.000 2.383 63 S HA -0.134 4.337 4.470 0.002 0.000 0.229 63 S C 1.937 176.387 174.600 -0.251 0.000 1.030 63 S CA 0.710 58.852 58.200 -0.097 0.000 1.002 63 S CB -0.289 62.879 63.200 -0.054 0.000 0.829 63 S HN 0.146 nan 8.310 nan 0.000 0.467 64 V N 0.801 120.520 119.914 -0.325 0.000 3.621 64 V HA 0.272 4.393 4.120 0.002 0.000 0.263 64 V C 0.889 176.703 176.094 -0.468 0.000 1.272 64 V CA 0.011 61.918 62.300 -0.655 0.000 1.080 64 V CB -0.170 31.343 31.823 -0.518 0.000 0.816 64 V HN 0.326 nan 8.190 nan 0.000 0.451 65 K N 0.616 120.861 120.400 -0.260 0.000 2.436 65 K HA 0.335 4.656 4.320 0.002 0.000 0.282 65 K C 1.237 177.688 176.600 -0.248 0.000 1.044 65 K CA 1.125 57.262 56.287 -0.250 0.000 1.028 65 K CB 0.239 32.702 32.500 -0.061 0.000 0.919 65 K HN 0.351 nan 8.250 nan 0.000 0.474 66 G N 3.834 112.448 108.800 -0.310 0.000 2.253 66 G HA2 -0.320 3.641 3.960 0.002 0.000 0.251 66 G HA3 -0.320 3.641 3.960 0.002 0.000 0.251 66 G C 0.955 175.758 174.900 -0.161 0.000 0.998 66 G CA 0.431 45.412 45.100 -0.198 0.000 0.621 66 G HN 0.680 nan 8.290 nan 0.000 0.524 67 R N -1.092 119.298 120.500 -0.182 0.000 2.195 67 R HA 0.376 4.717 4.340 0.002 0.000 0.197 67 R C 0.249 176.683 176.300 0.224 0.000 0.990 67 R CA 0.589 56.673 56.100 -0.026 0.000 1.048 67 R CB 0.297 30.536 30.300 -0.101 0.000 0.997 67 R HN 0.306 nan 8.270 nan 0.000 0.502 68 F N 0.377 120.176 119.950 -0.252 0.000 2.561 68 F HA 0.463 4.991 4.527 0.002 0.000 0.321 68 F C 0.053 175.666 175.800 -0.311 0.000 1.065 68 F CA -1.530 56.329 58.000 -0.235 0.000 0.934 68 F CB 1.858 40.756 39.000 -0.170 0.000 1.215 68 F HN -0.320 nan 8.300 nan 0.000 0.471 69 T N 3.177 117.778 114.554 0.079 0.000 2.928 69 T HA 0.510 4.861 4.350 0.002 0.000 0.296 69 T C -0.798 174.025 174.700 0.205 0.000 1.000 69 T CA -0.383 61.813 62.100 0.160 0.000 0.989 69 T CB 1.883 70.790 68.868 0.065 0.000 1.005 69 T HN 0.552 nan 8.240 nan 0.000 0.442 70 I N 3.111 123.884 120.570 0.338 0.000 2.412 70 I HA 0.744 4.915 4.170 0.002 0.000 0.296 70 I C -0.191 176.044 176.117 0.197 0.000 0.987 70 I CA -0.120 61.309 61.300 0.216 0.000 1.180 70 I CB 1.135 39.252 38.000 0.194 0.000 1.340 70 I HN 0.757 nan 8.210 nan 0.000 0.455 71 S N 6.071 121.909 115.700 0.230 0.000 2.651 71 S HA 0.921 5.392 4.470 0.002 0.000 0.279 71 S C -1.291 173.488 174.600 0.299 0.000 1.148 71 S CA -0.427 57.912 58.200 0.232 0.000 0.837 71 S CB 1.971 65.287 63.200 0.192 0.000 1.138 71 S HN 0.949 nan 8.310 nan 0.000 0.478 72 A N 1.403 124.364 122.820 0.235 0.000 2.398 72 A HA 0.651 4.972 4.320 0.002 0.000 0.301 72 A C -1.560 176.134 177.584 0.183 0.000 1.041 72 A CA -0.535 51.596 52.037 0.157 0.000 0.711 72 A CB 1.562 20.594 19.000 0.054 0.000 1.240 72 A HN 0.771 nan 8.150 nan 0.000 0.420 73 D N 2.335 122.864 120.400 0.216 0.000 2.427 73 D HA 0.276 4.917 4.640 0.002 0.000 0.226 73 D C 0.967 177.291 176.300 0.041 0.000 1.076 73 D CA 0.150 54.246 54.000 0.159 0.000 0.849 73 D CB 1.681 42.626 40.800 0.240 0.000 1.052 73 D HN 0.444 nan 8.370 nan 0.000 0.515 74 T N 1.297 115.857 114.554 0.010 0.000 2.915 74 T HA -0.140 4.211 4.350 0.002 0.000 0.269 74 T C 1.899 176.578 174.700 -0.035 0.000 1.071 74 T CA 1.915 63.996 62.100 -0.032 0.000 1.132 74 T CB 0.210 69.055 68.868 -0.039 0.000 0.878 74 T HN 0.465 nan 8.240 nan 0.000 0.479 75 S N 0.484 116.175 115.700 -0.014 0.000 2.387 75 S HA 0.032 4.503 4.470 0.002 0.000 0.226 75 S C 1.944 176.531 174.600 -0.021 0.000 1.026 75 S CA 0.658 58.848 58.200 -0.017 0.000 0.972 75 S CB -0.279 62.918 63.200 -0.006 0.000 0.814 75 S HN 0.521 nan 8.310 nan 0.000 0.477 76 K N 0.691 121.088 120.400 -0.005 0.000 2.365 76 K HA 0.174 4.495 4.320 0.002 0.000 0.197 76 K C 0.101 176.671 176.600 -0.051 0.000 1.042 76 K CA 0.338 56.622 56.287 -0.006 0.000 0.987 76 K CB -0.183 32.345 32.500 0.047 0.000 0.779 76 K HN 0.327 nan 8.250 nan 0.000 0.484 77 N N 1.199 119.851 118.700 -0.080 0.000 2.756 77 N HA -0.124 4.617 4.740 0.002 0.000 0.248 77 N C -1.660 173.748 175.510 -0.169 0.000 1.062 77 N CA 0.937 53.898 53.050 -0.149 0.000 0.696 77 N CB -1.067 37.309 38.487 -0.185 0.000 0.946 77 N HN 0.067 nan 8.380 nan 0.000 0.548 78 T N -0.464 113.990 114.554 -0.166 0.000 2.893 78 T HA 0.842 5.193 4.350 0.002 0.000 0.293 78 T C -0.060 174.382 174.700 -0.430 0.000 1.027 78 T CA 0.018 61.947 62.100 -0.285 0.000 0.988 78 T CB 1.923 70.626 68.868 -0.276 0.000 1.043 78 T HN 0.362 nan 8.240 nan 0.000 0.461 79 A N 2.101 124.664 122.820 -0.428 0.000 2.288 79 A HA 0.942 5.263 4.320 0.002 0.000 0.328 79 A C -1.670 175.612 177.584 -0.502 0.000 1.123 79 A CA -0.637 51.199 52.037 -0.335 0.000 0.861 79 A CB 0.824 19.799 19.000 -0.042 0.000 1.272 79 A HN 0.794 nan 8.150 nan 0.000 0.490 80 Y N -1.332 119.125 120.300 0.262 0.000 2.581 80 Y HA 0.654 5.205 4.550 0.002 0.000 0.345 80 Y C -0.760 175.130 175.900 -0.016 0.000 1.036 80 Y CA -0.892 57.291 58.100 0.139 0.000 1.042 80 Y CB 2.126 40.598 38.460 0.020 0.000 1.289 80 Y HN 0.532 nan 8.280 nan 0.000 0.471 81 L N 2.448 123.540 121.223 -0.220 0.000 2.446 81 L HA 0.509 4.850 4.340 0.002 0.000 0.268 81 L C -1.168 175.436 176.870 -0.444 0.000 0.975 81 L CA -0.662 53.847 54.840 -0.552 0.000 0.848 81 L CB 1.685 42.963 42.059 -1.300 0.000 1.225 81 L HN 0.699 nan 8.230 nan 0.000 0.410 82 Q N 4.818 124.441 119.800 -0.295 0.000 2.303 82 Q HA 0.656 4.997 4.340 0.002 0.000 0.257 82 Q C -1.434 174.319 176.000 -0.412 0.000 0.941 82 Q CA 0.177 55.807 55.803 -0.288 0.000 0.931 82 Q CB 1.173 29.817 28.738 -0.157 0.000 1.215 82 Q HN 0.665 nan 8.270 nan 0.000 0.437 83 M N 4.189 123.448 119.600 -0.569 0.000 2.043 83 M HA 0.484 4.965 4.480 0.002 0.000 0.322 83 M C -0.897 175.212 176.300 -0.319 0.000 0.962 83 M CA -0.544 54.256 55.300 -0.834 0.000 0.927 83 M CB 1.265 33.114 32.600 -1.251 0.000 1.466 83 M HN 0.477 nan 8.290 nan 0.000 0.412 84 N N 0.417 119.069 118.700 -0.080 0.000 2.471 84 N HA 0.370 5.111 4.740 0.002 0.000 0.288 84 N C -0.037 175.506 175.510 0.056 0.000 1.220 84 N CA -0.505 52.524 53.050 -0.036 0.000 0.893 84 N CB 1.751 40.218 38.487 -0.032 0.000 1.256 84 N HN 0.652 nan 8.380 nan 0.000 0.534 85 S N -0.187 115.525 115.700 0.021 0.000 3.631 85 S HA -0.169 4.302 4.470 0.002 0.000 0.366 85 S C -0.206 174.433 174.600 0.065 0.000 0.993 85 S CA -0.079 58.139 58.200 0.031 0.000 1.167 85 S CB -1.588 61.624 63.200 0.020 0.000 0.909 85 S HN 0.378 nan 8.310 nan 0.000 0.478 86 L N 1.594 122.853 121.223 0.059 0.000 2.500 86 L HA 0.217 4.558 4.340 0.002 0.000 0.272 86 L C 0.987 177.892 176.870 0.060 0.000 1.149 86 L CA 0.174 55.063 54.840 0.082 0.000 0.897 86 L CB 0.225 42.299 42.059 0.025 0.000 1.178 86 L HN 0.274 nan 8.230 nan 0.000 0.473 87 R N 1.914 122.460 120.500 0.076 0.000 2.528 87 R HA 0.340 4.681 4.340 0.002 0.000 0.271 87 R C 1.015 177.349 176.300 0.058 0.000 1.056 87 R CA 0.451 56.581 56.100 0.051 0.000 1.117 87 R CB 1.203 31.526 30.300 0.039 0.000 1.085 87 R HN 0.693 nan 8.270 nan 0.000 0.530 88 A N 1.724 124.569 122.820 0.042 0.000 1.972 88 A HA -0.155 4.166 4.320 0.002 0.000 0.219 88 A C 1.474 179.090 177.584 0.054 0.000 1.169 88 A CA 1.562 53.625 52.037 0.044 0.000 0.635 88 A CB -0.470 18.548 19.000 0.031 0.000 0.810 88 A HN 0.850 nan 8.150 nan 0.000 0.446 89 E N 0.935 121.166 120.200 0.051 0.000 2.333 89 E HA -0.167 4.184 4.350 0.002 0.000 0.200 89 E C 0.605 177.258 176.600 0.087 0.000 1.010 89 E CA 1.298 57.731 56.400 0.056 0.000 0.841 89 E CB -0.203 29.522 29.700 0.041 0.000 0.757 89 E HN 0.585 nan 8.360 nan 0.000 0.508 90 D N 0.031 120.511 120.400 0.133 0.000 2.328 90 D HA -0.012 4.629 4.640 0.002 0.000 0.226 90 D C -0.214 176.243 176.300 0.262 0.000 1.066 90 D CA 0.351 54.494 54.000 0.239 0.000 0.861 90 D CB -0.016 40.986 40.800 0.336 0.000 0.912 90 D HN 0.016 nan 8.370 nan 0.000 0.521 91 T N 1.414 116.059 114.554 0.153 0.000 2.769 91 T HA 0.504 4.855 4.350 0.002 0.000 0.293 91 T C 0.251 174.997 174.700 0.076 0.000 0.931 91 T CA -0.147 62.027 62.100 0.123 0.000 1.139 91 T CB 1.021 69.933 68.868 0.073 0.000 0.881 91 T HN 0.153 nan 8.240 nan 0.000 0.532 92 A N 3.027 125.890 122.820 0.072 0.000 2.515 92 A HA 0.633 4.954 4.320 0.002 0.000 0.292 92 A C -1.241 176.284 177.584 -0.099 0.000 1.065 92 A CA -0.780 51.207 52.037 -0.085 0.000 0.641 92 A CB 0.875 19.705 19.000 -0.282 0.000 1.306 92 A HN 0.532 nan 8.150 nan 0.000 0.441 93 V N 1.456 121.258 119.914 -0.188 0.000 2.364 93 V HA 0.357 4.478 4.120 0.002 0.000 0.272 93 V C -1.053 174.790 176.094 -0.419 0.000 1.036 93 V CA -0.048 62.118 62.300 -0.222 0.000 0.880 93 V CB 0.239 31.896 31.823 -0.277 0.000 0.991 93 V HN 0.636 nan 8.190 nan 0.000 0.460 94 Y N 4.804 125.023 120.300 -0.136 0.000 2.336 94 Y HA 0.482 5.033 4.550 0.002 0.000 0.335 94 Y C -0.238 175.684 175.900 0.037 0.000 1.046 94 Y CA -0.132 57.994 58.100 0.044 0.000 1.198 94 Y CB 0.775 39.313 38.460 0.131 0.000 1.182 94 Y HN 0.528 nan 8.280 nan 0.000 0.502 95 Y N 2.161 122.750 120.300 0.480 0.000 2.350 95 Y HA 0.461 5.011 4.550 0.001 0.000 0.338 95 Y C 0.078 176.059 175.900 0.135 0.000 0.961 95 Y CA -1.553 56.764 58.100 0.361 0.000 1.100 95 Y CB 1.041 39.789 38.460 0.480 0.000 1.179 95 Y HN 0.701 nan 8.280 nan 0.000 0.454 96 c N 0.885 119.380 118.600 -0.175 0.000 2.364 96 c HA 0.968 5.539 4.570 0.002 0.000 0.356 96 c C 0.271 174.170 174.090 -0.319 0.000 1.201 96 c CA -0.535 55.385 56.329 -0.681 0.000 2.227 96 c CB 0.374 42.074 42.510 -1.350 0.000 2.387 96 c HN 0.938 nan 8.230 nan 0.000 0.546 97 S N 1.152 116.603 115.700 -0.415 0.000 2.776 97 S HA 0.951 5.422 4.470 0.002 0.000 0.292 97 S C -1.037 173.403 174.600 -0.267 0.000 1.187 97 S CA -1.084 56.834 58.200 -0.471 0.000 0.834 97 S CB 1.354 63.870 63.200 -1.139 0.000 1.199 97 S HN 1.131 nan 8.310 nan 0.000 0.514 98 R N -1.339 119.039 120.500 -0.204 0.000 2.836 98 R HA 0.711 5.052 4.340 0.002 0.000 0.269 98 R C -1.917 174.423 176.300 0.066 0.000 1.010 98 R CA -0.761 55.323 56.100 -0.027 0.000 0.930 98 R CB 0.396 30.682 30.300 -0.024 0.000 1.218 98 R HN 0.610 nan 8.270 nan 0.000 0.473 99 W N 1.294 122.623 121.300 0.048 0.000 2.338 99 W HA 0.382 5.042 4.660 0.001 0.000 0.307 99 W C 1.243 177.731 176.519 -0.052 0.000 1.167 99 W CA -0.752 56.579 57.345 -0.023 0.000 1.208 99 W CB 1.396 30.959 29.460 0.172 0.000 1.228 99 W HN 1.006 nan 8.180 nan 0.000 0.499 100 G N 2.128 110.935 108.800 0.012 0.000 2.469 100 G HA2 0.162 4.123 3.960 0.002 0.000 0.219 100 G HA3 0.162 4.123 3.960 0.002 0.000 0.219 100 G C 0.611 175.620 174.900 0.182 0.000 1.150 100 G CA 1.345 46.508 45.100 0.105 0.000 0.763 100 G HN 0.811 nan 8.290 nan 0.000 0.561 101 G N -1.091 107.806 108.800 0.162 0.000 2.399 101 G HA2 0.302 4.263 3.960 0.002 0.000 0.256 101 G HA3 0.302 4.263 3.960 0.002 0.000 0.256 101 G C -1.961 172.924 174.900 -0.025 0.000 1.236 101 G CA -0.083 45.090 45.100 0.121 0.000 0.914 101 G HN 0.178 nan 8.290 nan 0.000 0.482 102 D N 0.152 120.534 120.400 -0.030 0.000 2.317 102 D HA 0.489 5.130 4.640 0.002 0.000 0.252 102 D C 1.189 177.345 176.300 -0.241 0.000 1.174 102 D CA 1.791 55.723 54.000 -0.114 0.000 0.866 102 D CB 0.473 41.273 40.800 -0.001 0.000 1.127 102 D HN 1.769 nan 8.370 nan 0.000 0.467 103 G N 3.428 111.898 108.800 -0.550 0.000 2.159 103 G HA2 -0.268 3.693 3.960 0.002 0.000 0.256 103 G HA3 -0.268 3.693 3.960 0.002 0.000 0.256 103 G C 0.087 174.619 174.900 -0.613 0.000 0.977 103 G CA -0.064 44.714 45.100 -0.536 0.000 0.652 103 G HN 0.470 nan 8.290 nan 0.000 0.531 104 F N 1.785 121.150 119.950 -0.975 0.000 2.453 104 F HA 0.669 5.197 4.527 0.001 0.000 0.358 104 F C -0.248 175.129 175.800 -0.705 0.000 1.129 104 F CA -2.760 54.867 58.000 -0.621 0.000 1.200 104 F CB 0.237 39.041 39.000 -0.326 0.000 1.431 104 F HN 0.077 nan 8.300 nan 0.000 0.503 105 Y N 3.072 123.057 120.300 -0.525 0.000 2.833 105 Y HA 0.595 5.146 4.550 0.002 0.000 0.339 105 Y C 0.617 175.971 175.900 -0.910 0.000 1.032 105 Y CA -0.695 56.725 58.100 -1.134 0.000 1.450 105 Y CB -0.303 37.345 38.460 -1.352 0.000 1.296 105 Y HN 0.452 nan 8.280 nan 0.000 0.535 106 A N 0.503 122.925 122.820 -0.663 0.000 2.324 106 A HA 0.666 4.987 4.320 0.002 0.000 0.330 106 A C -0.079 177.305 177.584 -0.333 0.000 1.165 106 A CA -0.838 50.940 52.037 -0.431 0.000 0.813 106 A CB 0.567 19.304 19.000 -0.438 0.000 1.197 106 A HN 0.391 nan 8.150 nan 0.000 0.484 107 M N 2.908 122.440 119.600 -0.114 0.000 2.341 107 M HA 0.089 4.570 4.480 0.002 0.000 0.336 107 M C 0.151 176.375 176.300 -0.127 0.000 1.489 107 M CA -0.229 54.965 55.300 -0.178 0.000 1.278 107 M CB 0.186 32.537 32.600 -0.416 0.000 1.657 107 M HN 0.850 nan 8.290 nan 0.000 0.455 108 D N 1.709 121.993 120.400 -0.193 0.000 2.327 108 D HA -0.056 4.585 4.640 0.002 0.000 0.205 108 D C -0.326 175.814 176.300 -0.266 0.000 0.989 108 D CA 0.909 54.797 54.000 -0.188 0.000 0.873 108 D CB 0.155 40.843 40.800 -0.187 0.000 0.955 108 D HN 0.395 nan 8.370 nan 0.000 0.515 109 Y N -1.277 118.990 120.300 -0.055 0.000 2.492 109 Y HA 0.457 5.008 4.550 0.001 0.000 0.346 109 Y C -1.039 174.813 175.900 -0.081 0.000 0.997 109 Y CA -1.167 56.950 58.100 0.030 0.000 1.025 109 Y CB 1.643 40.068 38.460 -0.059 0.000 1.263 109 Y HN -0.238 nan 8.280 nan 0.000 0.454 110 W N 0.766 122.133 121.300 0.113 0.000 2.864 110 W HA 0.708 5.370 4.660 0.003 0.000 0.343 110 W C 0.295 176.879 176.519 0.108 0.000 1.109 110 W CA -1.228 56.154 57.345 0.061 0.000 1.192 110 W CB 1.331 30.770 29.460 -0.035 0.000 1.426 110 W HN 0.691 nan 8.180 nan 0.000 0.529 111 G N 0.907 109.904 108.800 0.327 0.000 2.588 111 G HA2 0.242 4.203 3.960 0.002 0.000 0.278 111 G HA3 0.242 4.203 3.960 0.002 0.000 0.278 111 G C 0.723 175.845 174.900 0.369 0.000 1.307 111 G CA -0.232 45.033 45.100 0.275 0.000 1.016 111 G HN 0.498 nan 8.290 nan 0.000 0.503 112 Q N -0.619 119.348 119.800 0.278 0.000 2.187 112 Q HA 0.246 4.587 4.340 0.002 0.000 0.199 112 Q C 0.823 177.017 176.000 0.324 0.000 0.957 112 Q CA 1.304 57.267 55.803 0.267 0.000 0.857 112 Q CB -0.233 28.605 28.738 0.166 0.000 0.929 112 Q HN 1.830 nan 8.270 nan 0.000 0.453 113 G N 0.021 108.939 108.800 0.198 0.000 2.764 113 G HA2 0.029 3.990 3.960 0.002 0.000 0.678 113 G HA3 0.029 3.990 3.960 0.002 0.000 0.678 113 G C -1.346 173.544 174.900 -0.017 0.000 1.341 113 G CA -0.218 44.799 45.100 -0.139 0.000 0.836 113 G HN 0.295 nan 8.290 nan 0.000 0.632 114 T N 0.670 115.226 114.554 0.003 0.000 2.893 114 T HA 0.659 5.009 4.350 0.002 0.000 0.293 114 T C -0.683 174.060 174.700 0.071 0.000 1.027 114 T CA -0.504 61.634 62.100 0.064 0.000 0.988 114 T CB 1.373 70.310 68.868 0.116 0.000 1.043 114 T HN 1.502 nan 8.240 nan 0.000 0.461 115 L N 5.796 127.052 121.223 0.054 0.000 2.295 115 L HA 0.801 5.142 4.340 0.002 0.000 0.285 115 L C -1.168 175.751 176.870 0.081 0.000 1.035 115 L CA -0.298 54.581 54.840 0.066 0.000 0.806 115 L CB 1.363 43.441 42.059 0.032 0.000 1.214 115 L HN 0.454 nan 8.230 nan 0.000 0.426 116 V N 4.187 124.184 119.914 0.139 0.000 2.409 116 V HA 0.493 4.614 4.120 0.002 0.000 0.291 116 V C -0.137 176.014 176.094 0.095 0.000 1.020 116 V CA -0.445 61.910 62.300 0.091 0.000 0.848 116 V CB 1.809 33.678 31.823 0.076 0.000 0.990 116 V HN 0.870 nan 8.190 nan 0.000 0.430 117 T N 4.492 119.074 114.554 0.048 0.000 2.771 117 T HA 0.513 4.864 4.350 0.002 0.000 0.281 117 T C -0.534 174.185 174.700 0.031 0.000 0.982 117 T CA -0.323 61.802 62.100 0.041 0.000 0.978 117 T CB 1.611 70.494 68.868 0.026 0.000 0.930 117 T HN 0.506 nan 8.240 nan 0.000 0.447 118 V N 4.213 124.151 119.914 0.039 0.000 2.409 118 V HA 0.814 4.935 4.120 0.002 0.000 0.290 118 V C -0.678 175.431 176.094 0.025 0.000 1.017 118 V CA -0.128 62.188 62.300 0.028 0.000 0.841 118 V CB 0.761 32.606 31.823 0.036 0.000 1.003 118 V HN 1.101 nan 8.190 nan 0.000 0.426 119 S N 3.609 119.319 115.700 0.016 0.000 2.615 119 S HA 0.612 5.083 4.470 0.002 0.000 0.269 119 S C -0.191 174.414 174.600 0.008 0.000 1.161 119 S CA -0.093 58.115 58.200 0.013 0.000 0.817 119 S CB 1.372 64.580 63.200 0.014 0.000 1.131 119 S HN 1.218 nan 8.310 nan 0.000 0.467 120 S N 0.000 115.704 115.700 0.007 0.000 2.498 120 S HA 0.000 4.471 4.470 0.002 0.000 0.327 120 S CA 0.000 58.202 58.200 0.004 0.000 1.107 120 S CB 0.000 63.202 63.200 0.004 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517