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 1xf6_1_B DATA FIRST_RESID 1 DATA SEQUENCE AMDKSAKAPV ITIFDHRGCS RAPKEYTGAK AGGKDDEMMV KAQSVKIEVS DATA SEQUENCE TGTAEGVLAT SLAKMTK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 M N 2.680 122.280 119.600 0.001 0.000 2.307 2 M HA 0.153 4.632 4.480 -0.000 0.000 0.346 2 M C 0.277 176.578 176.300 0.001 0.000 1.552 2 M CA 0.376 55.676 55.300 0.001 0.000 1.116 2 M CB -0.067 32.533 32.600 0.000 0.000 1.889 2 M HN 0.790 nan 8.290 nan 0.000 0.460 3 D N 3.774 124.175 120.400 0.001 0.000 2.340 3 D HA 0.058 4.697 4.640 -0.000 0.000 0.217 3 D C 0.161 176.462 176.300 0.001 0.000 1.081 3 D CA 0.072 54.072 54.000 0.001 0.000 0.842 3 D CB -0.037 40.764 40.800 0.002 0.000 0.934 3 D HN 0.836 nan 8.370 nan 0.000 0.511 4 K N -0.966 119.434 120.400 0.001 0.000 3.472 4 K HA -0.224 4.096 4.320 -0.000 0.000 0.315 4 K C 1.180 177.781 176.600 0.001 0.000 1.320 4 K CA 1.056 57.343 56.287 0.001 0.000 0.962 4 K CB -2.176 30.324 32.500 0.001 0.000 1.251 4 K HN 0.341 nan 8.250 nan 0.000 0.443 5 S N -0.188 115.513 115.700 0.002 0.000 2.522 5 S HA 0.267 4.737 4.470 -0.000 0.000 0.227 5 S C 1.364 175.965 174.600 0.002 0.000 0.986 5 S CA 0.640 58.841 58.200 0.002 0.000 0.929 5 S CB 0.344 63.545 63.200 0.002 0.000 0.769 5 S HN 0.958 nan 8.310 nan 0.000 0.529 6 A N -0.040 122.781 122.820 0.001 0.000 2.945 6 A HA -0.223 4.096 4.320 -0.000 0.000 0.263 6 A C 0.370 177.955 177.584 0.002 0.000 1.293 6 A CA 1.452 53.490 52.037 0.001 0.000 0.944 6 A CB -2.481 16.520 19.000 0.001 0.000 1.093 6 A HN 0.669 nan 8.150 nan 0.000 0.786 7 K N -0.442 119.959 120.400 0.002 0.000 2.118 7 K HA 0.701 5.020 4.320 -0.000 0.000 0.264 7 K C 0.212 176.813 176.600 0.002 0.000 1.000 7 K CA 0.407 56.696 56.287 0.003 0.000 0.929 7 K CB 1.292 33.794 32.500 0.004 0.000 1.021 7 K HN 1.080 nan 8.250 nan 0.000 0.463 8 A N 2.279 125.100 122.820 0.002 0.000 2.594 8 A HA 0.535 4.855 4.320 -0.000 0.000 0.291 8 A C -2.760 174.825 177.584 0.002 0.000 1.105 8 A CA -1.511 50.526 52.037 0.001 0.000 0.694 8 A CB 1.314 20.313 19.000 -0.001 0.000 1.291 8 A HN 0.483 nan 8.150 nan 0.000 0.410 9 P HA 0.323 nan 4.420 nan 0.000 0.281 9 P C -0.682 176.617 177.300 -0.001 0.000 1.286 9 P CA 0.133 63.234 63.100 0.002 0.000 0.772 9 P CB 0.821 32.522 31.700 0.002 0.000 0.862 10 V N 6.454 126.368 119.914 0.002 0.000 2.385 10 V HA 0.242 4.361 4.120 -0.000 0.000 0.269 10 V C 0.794 176.885 176.094 -0.004 0.000 1.043 10 V CA -0.355 61.943 62.300 -0.003 0.000 0.906 10 V CB 0.530 32.353 31.823 0.001 0.000 0.995 10 V HN 0.406 nan 8.190 nan 0.000 0.467 11 I N 4.461 125.020 120.570 -0.018 0.000 2.359 11 I HA 0.440 4.610 4.170 -0.000 0.000 0.294 11 I C 0.183 176.263 176.117 -0.062 0.000 0.987 11 I CA 0.022 61.307 61.300 -0.024 0.000 1.225 11 I CB 1.826 39.810 38.000 -0.027 0.000 1.366 11 I HN 0.508 nan 8.210 nan 0.000 0.466 12 T N 6.547 121.056 114.554 -0.076 0.000 2.809 12 T HA 0.486 4.836 4.350 -0.000 0.000 0.284 12 T C -0.199 174.348 174.700 -0.254 0.000 0.992 12 T CA -0.397 61.562 62.100 -0.235 0.000 0.957 12 T CB 1.193 69.871 68.868 -0.318 0.000 0.942 12 T HN 0.168 nan 8.240 nan 0.000 0.439 13 I N 4.046 124.439 120.570 -0.295 0.000 2.291 13 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 13 I C -0.615 175.340 176.117 -0.270 0.000 1.050 13 I CA -0.768 60.425 61.300 -0.179 0.000 1.245 13 I CB -0.191 37.744 38.000 -0.107 0.000 1.405 13 I HN 0.640 nan 8.210 nan 0.000 0.478 14 F N 4.331 124.177 119.950 -0.173 0.000 2.329 14 F HA 0.187 4.714 4.527 0.000 0.000 0.362 14 F C 0.724 176.372 175.800 -0.253 0.000 1.113 14 F CA -0.717 57.064 58.000 -0.366 0.000 1.212 14 F CB 0.432 39.141 39.000 -0.485 0.000 1.509 14 F HN 0.364 nan 8.300 nan 0.000 0.546 15 D N 2.913 123.337 120.400 0.039 0.000 2.479 15 D HA 0.077 4.717 4.640 -0.000 0.000 0.218 15 D C -0.033 176.436 176.300 0.282 0.000 1.131 15 D CA -0.068 53.995 54.000 0.105 0.000 0.916 15 D CB -0.036 40.807 40.800 0.071 0.000 1.022 15 D HN 0.602 nan 8.370 nan 0.000 0.515 16 H N 3.230 122.349 119.070 0.081 0.000 2.502 16 H HA 0.235 4.791 4.556 -0.000 0.000 0.268 16 H C 0.174 175.525 175.328 0.038 0.000 1.177 16 H CA -0.730 55.360 56.048 0.069 0.000 0.961 16 H CB 0.530 30.347 29.762 0.091 0.000 1.737 16 H HN 0.066 nan 8.280 nan 0.000 0.569 17 R N 0.181 120.761 120.500 0.134 0.000 2.538 17 R HA 0.011 4.351 4.340 -0.000 0.000 0.282 17 R C 1.079 177.409 176.300 0.049 0.000 1.009 17 R CA 1.079 57.222 56.100 0.072 0.000 1.063 17 R CB 0.328 30.658 30.300 0.051 0.000 0.945 17 R HN 0.724 nan 8.270 nan 0.000 0.414 18 G N 1.778 110.599 108.800 0.034 0.000 2.179 18 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 18 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 18 G C 0.276 175.179 174.900 0.006 0.000 0.977 18 G CA 0.082 45.192 45.100 0.016 0.000 0.641 18 G HN 0.734 nan 8.290 nan 0.000 0.533 19 C N 2.182 121.490 119.300 0.012 0.000 2.585 19 C HA 0.626 5.086 4.460 -0.000 0.000 0.406 19 C C 2.357 177.349 174.990 0.002 0.000 1.312 19 C CA 0.694 59.704 59.018 -0.014 0.000 1.924 19 C CB 0.320 28.049 27.740 -0.020 0.000 2.578 19 C HN 1.035 nan 8.230 nan 0.000 0.580 20 S N 4.458 120.153 115.700 -0.009 0.000 2.481 20 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 20 S C 1.010 175.613 174.600 0.005 0.000 0.996 20 S CA 0.297 58.496 58.200 -0.001 0.000 0.942 20 S CB -0.212 62.985 63.200 -0.005 0.000 0.768 20 S HN 0.838 nan 8.310 nan 0.000 0.520 21 R N 2.647 123.152 120.500 0.008 0.000 2.248 21 R HA 0.511 4.851 4.340 -0.000 0.000 0.328 21 R C -0.231 176.084 176.300 0.025 0.000 1.067 21 R CA 0.108 56.218 56.100 0.018 0.000 0.924 21 R CB 0.207 30.523 30.300 0.026 0.000 1.013 21 R HN 0.338 nan 8.270 nan 0.000 0.454 22 A N 7.041 129.870 122.820 0.016 0.000 2.425 22 A HA 0.375 4.695 4.320 -0.000 0.000 0.249 22 A C -1.963 175.627 177.584 0.010 0.000 1.084 22 A CA -1.125 50.921 52.037 0.015 0.000 0.781 22 A CB -0.137 18.869 19.000 0.009 0.000 1.019 22 A HN 0.573 nan 8.150 nan 0.000 0.490 23 P HA 0.151 nan 4.420 nan 0.000 0.267 23 P C 0.268 177.568 177.300 0.000 0.000 1.200 23 P CA 0.160 63.260 63.100 0.001 0.000 0.772 23 P CB 0.464 32.179 31.700 0.026 0.000 0.855 24 K N -0.055 120.337 120.400 -0.013 0.000 2.563 24 K HA 0.112 4.432 4.320 -0.000 0.000 0.189 24 K C 0.913 177.502 176.600 -0.020 0.000 1.803 24 K CA -0.105 56.173 56.287 -0.015 0.000 1.139 24 K CB -0.167 32.321 32.500 -0.020 0.000 1.648 24 K HN -0.043 nan 8.250 nan 0.000 0.583 25 E N 1.058 121.243 120.200 -0.025 0.000 2.072 25 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 25 E C -0.144 176.470 176.600 0.024 0.000 0.982 25 E CA 0.917 57.304 56.400 -0.021 0.000 0.803 25 E CB -0.132 29.532 29.700 -0.060 0.000 0.755 25 E HN 0.343 nan 8.360 nan 0.000 0.453 26 Y N 1.160 121.420 120.300 -0.068 0.000 2.402 26 Y HA 0.112 4.662 4.550 -0.000 0.000 0.333 26 Y C 0.763 176.643 175.900 -0.034 0.000 1.076 26 Y CA 0.184 58.256 58.100 -0.046 0.000 1.299 26 Y CB 0.818 39.250 38.460 -0.046 0.000 1.197 26 Y HN -0.042 nan 8.280 nan 0.000 0.517 27 T N 1.726 115.902 114.554 -0.630 0.000 3.084 27 T HA 0.396 4.746 4.350 -0.000 0.000 0.270 27 T C 0.775 175.078 174.700 -0.662 0.000 1.008 27 T CA 0.069 61.867 62.100 -0.503 0.000 0.900 27 T CB -0.392 68.330 68.868 -0.243 0.000 1.084 27 T HN 0.756 nan 8.240 nan 0.000 0.538 28 G N 1.331 109.349 108.800 -1.303 0.000 2.553 28 G HA2 0.571 4.531 3.960 -0.000 0.000 0.278 28 G HA3 0.571 4.531 3.960 -0.000 0.000 0.278 28 G C 0.280 174.971 174.900 -0.348 0.000 1.349 28 G CA -0.478 44.200 45.100 -0.703 0.000 1.037 28 G HN 0.680 nan 8.290 nan 0.000 0.508 29 A N -0.662 122.148 122.820 -0.018 0.000 2.483 29 A HA 0.412 4.732 4.320 -0.000 0.000 0.238 29 A C 0.609 178.299 177.584 0.175 0.000 1.070 29 A CA 0.108 52.180 52.037 0.057 0.000 0.770 29 A CB 0.177 19.213 19.000 0.059 0.000 1.008 29 A HN 0.563 nan 8.150 nan 0.000 0.497 30 K N 0.790 121.258 120.400 0.114 0.000 2.118 30 K HA 0.447 4.767 4.320 -0.000 0.000 0.264 30 K C 0.949 177.598 176.600 0.081 0.000 1.000 30 K CA 0.198 56.557 56.287 0.121 0.000 0.929 30 K CB 1.362 33.907 32.500 0.075 0.000 1.021 30 K HN 0.696 nan 8.250 nan 0.000 0.463 31 A N 1.440 124.298 122.820 0.064 0.000 2.030 31 A HA 0.165 4.485 4.320 -0.000 0.000 0.215 31 A C 1.239 178.839 177.584 0.027 0.000 1.164 31 A CA 0.958 53.016 52.037 0.036 0.000 0.697 31 A CB -0.366 18.645 19.000 0.017 0.000 0.827 31 A HN 0.990 nan 8.150 nan 0.000 0.457 32 G N -2.077 106.741 108.800 0.029 0.000 2.182 32 G HA2 0.271 4.231 3.960 -0.000 0.000 0.248 32 G HA3 0.271 4.231 3.960 -0.000 0.000 0.248 32 G C 0.628 175.538 174.900 0.017 0.000 1.042 32 G CA 0.566 45.679 45.100 0.022 0.000 0.775 32 G HN 1.833 nan 8.290 nan 0.000 0.501 33 G N -1.046 107.764 108.800 0.017 0.000 2.494 33 G HA2 0.661 4.620 3.960 -0.000 0.000 0.308 33 G HA3 0.661 4.620 3.960 -0.000 0.000 0.308 33 G C 0.768 175.675 174.900 0.012 0.000 1.263 33 G CA 0.412 45.520 45.100 0.013 0.000 0.840 33 G HN 0.915 nan 8.290 nan 0.000 0.479 34 K N -0.290 120.116 120.400 0.009 0.000 2.218 34 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 34 K C 1.076 177.678 176.600 0.004 0.000 1.046 34 K CA 2.085 58.379 56.287 0.010 0.000 0.933 34 K CB -0.117 32.389 32.500 0.010 0.000 0.728 34 K HN 0.233 nan 8.250 nan 0.000 0.454 35 D N 1.821 122.217 120.400 -0.007 0.000 2.263 35 D HA -0.131 4.508 4.640 -0.000 0.000 0.208 35 D C 1.014 177.291 176.300 -0.038 0.000 0.971 35 D CA 0.968 54.951 54.000 -0.029 0.000 0.867 35 D CB -0.179 40.598 40.800 -0.038 0.000 0.929 35 D HN 0.339 nan 8.370 nan 0.000 0.492 36 D N 0.592 120.989 120.400 -0.005 0.000 2.371 36 D HA -0.066 4.574 4.640 -0.000 0.000 0.221 36 D C 1.017 177.327 176.300 0.016 0.000 0.986 36 D CA 0.484 54.494 54.000 0.016 0.000 0.899 36 D CB 0.044 40.868 40.800 0.040 0.000 0.902 36 D HN 0.434 nan 8.370 nan 0.000 0.530 37 E N -0.560 119.648 120.200 0.013 0.000 2.501 37 E HA 0.206 4.556 4.350 -0.000 0.000 0.201 37 E C 0.351 176.972 176.600 0.035 0.000 1.016 37 E CA 0.034 56.455 56.400 0.034 0.000 0.920 37 E CB 0.747 30.476 29.700 0.048 0.000 1.023 37 E HN 0.193 nan 8.360 nan 0.000 0.474 38 M N 1.176 120.770 119.600 -0.009 0.000 2.550 38 M HA 0.547 5.027 4.480 -0.000 0.000 0.292 38 M C -0.754 175.502 176.300 -0.073 0.000 1.221 38 M CA -0.893 54.398 55.300 -0.016 0.000 0.873 38 M CB 2.520 35.115 32.600 -0.008 0.000 1.727 38 M HN -0.048 nan 8.290 nan 0.000 0.459 39 M N 0.095 119.671 119.600 -0.040 0.000 2.562 39 M HA 0.677 5.157 4.480 -0.000 0.000 0.281 39 M C -2.134 174.187 176.300 0.035 0.000 1.195 39 M CA -0.907 54.353 55.300 -0.067 0.000 0.888 39 M CB 1.823 34.357 32.600 -0.110 0.000 1.731 39 M HN 0.320 nan 8.290 nan 0.000 0.493 40 V N 2.161 122.076 119.914 0.002 0.000 2.394 40 V HA 0.550 4.669 4.120 -0.000 0.000 0.282 40 V C -0.389 175.747 176.094 0.070 0.000 1.031 40 V CA -0.431 61.891 62.300 0.036 0.000 0.881 40 V CB 1.423 33.244 31.823 -0.004 0.000 0.982 40 V HN 0.827 nan 8.190 nan 0.000 0.451 41 K N 3.522 124.001 120.400 0.131 0.000 2.182 41 K HA 0.837 5.157 4.320 -0.000 0.000 0.262 41 K C -0.662 175.982 176.600 0.073 0.000 0.957 41 K CA -0.416 55.949 56.287 0.131 0.000 0.842 41 K CB 1.739 34.396 32.500 0.262 0.000 1.099 41 K HN 0.833 nan 8.250 nan 0.000 0.438 42 A N 3.338 126.191 122.820 0.056 0.000 2.475 42 A HA 0.497 4.816 4.320 -0.000 0.000 0.301 42 A C -1.629 175.976 177.584 0.036 0.000 1.059 42 A CA -0.634 51.424 52.037 0.035 0.000 0.710 42 A CB 1.949 20.962 19.000 0.023 0.000 1.288 42 A HN 0.722 nan 8.150 nan 0.000 0.408 43 Q N 0.512 120.329 119.800 0.027 0.000 2.352 43 Q HA 0.483 4.823 4.340 -0.000 0.000 0.270 43 Q C -1.188 174.823 176.000 0.017 0.000 1.006 43 Q CA -0.362 55.457 55.803 0.025 0.000 0.880 43 Q CB 2.062 30.819 28.738 0.032 0.000 1.392 43 Q HN 0.924 nan 8.270 nan 0.000 0.401 44 S N 2.335 118.043 115.700 0.015 0.000 2.481 44 S HA 0.532 5.002 4.470 -0.000 0.000 0.276 44 S C -0.802 173.804 174.600 0.011 0.000 1.247 44 S CA -0.201 58.005 58.200 0.011 0.000 1.053 44 S CB 0.202 63.408 63.200 0.010 0.000 0.925 44 S HN 0.375 nan 8.310 nan 0.000 0.491 45 V N 6.058 125.978 119.914 0.009 0.000 2.760 45 V HA 0.423 4.543 4.120 -0.000 0.000 0.309 45 V C -0.041 176.056 176.094 0.006 0.000 1.077 45 V CA -1.142 61.163 62.300 0.009 0.000 0.910 45 V CB 1.986 33.815 31.823 0.009 0.000 1.008 45 V HN 0.876 nan 8.190 nan 0.000 0.424 46 K N 4.307 124.711 120.400 0.006 0.000 2.412 46 K HA 0.245 4.565 4.320 -0.000 0.000 0.284 46 K C -0.485 176.117 176.600 0.004 0.000 1.046 46 K CA -0.421 55.869 56.287 0.004 0.000 0.999 46 K CB 0.317 32.819 32.500 0.004 0.000 0.941 46 K HN 0.459 nan 8.250 nan 0.000 0.474 47 I N 4.766 125.338 120.570 0.002 0.000 2.416 47 I HA 0.123 4.293 4.170 -0.000 0.000 0.288 47 I C 0.353 176.471 176.117 0.001 0.000 1.051 47 I CA 0.232 61.533 61.300 0.001 0.000 1.375 47 I CB 0.786 38.786 38.000 -0.000 0.000 1.407 47 I HN 0.677 nan 8.210 nan 0.000 0.516 48 E N 5.054 125.255 120.200 0.001 0.000 2.266 48 E HA 0.645 4.995 4.350 -0.000 0.000 0.268 48 E C -1.335 175.265 176.600 0.001 0.000 0.879 48 E CA -0.782 55.619 56.400 0.001 0.000 0.762 48 E CB 3.241 32.942 29.700 0.003 0.000 1.199 48 E HN 0.229 nan 8.360 nan 0.000 0.422 49 V N 1.909 121.823 119.914 0.001 0.000 2.588 49 V HA 0.244 4.364 4.120 -0.000 0.000 0.304 49 V C 0.121 176.215 176.094 0.001 0.000 1.042 49 V CA -0.732 61.569 62.300 0.000 0.000 0.877 49 V CB 1.808 33.631 31.823 -0.000 0.000 0.996 49 V HN 0.826 nan 8.190 nan 0.000 0.425 50 S N 2.626 118.327 115.700 0.001 0.000 2.645 50 S HA 0.215 4.685 4.470 -0.000 0.000 0.266 50 S C 1.202 175.802 174.600 0.001 0.000 1.258 50 S CA 0.167 58.368 58.200 0.001 0.000 0.990 50 S CB 1.298 64.499 63.200 0.001 0.000 0.967 50 S HN 0.696 nan 8.310 nan 0.000 0.556 51 T N 1.726 116.280 114.554 0.001 0.000 2.684 51 T HA -0.039 4.310 4.350 -0.000 0.000 0.267 51 T C 2.022 176.722 174.700 0.001 0.000 1.036 51 T CA 1.877 63.977 62.100 0.001 0.000 1.148 51 T CB -1.181 67.688 68.868 0.001 0.000 0.863 51 T HN 0.868 nan 8.240 nan 0.000 0.436 52 G N 0.837 109.638 108.800 0.001 0.000 2.418 52 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 52 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 52 G C 1.733 176.634 174.900 0.000 0.000 1.158 52 G CA 1.416 46.517 45.100 0.001 0.000 0.771 52 G HN 0.448 nan 8.290 nan 0.000 0.545 53 T N 1.637 116.191 114.554 0.000 0.000 2.708 53 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 53 T C 2.836 177.536 174.700 -0.001 0.000 1.037 53 T CA 1.507 63.607 62.100 -0.000 0.000 1.146 53 T CB -0.395 68.473 68.868 -0.001 0.000 0.865 53 T HN 0.366 nan 8.240 nan 0.000 0.435 54 A N 1.627 124.447 122.820 -0.000 0.000 1.908 54 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 54 A C 2.192 179.776 177.584 -0.000 0.000 1.181 54 A CA 1.757 53.793 52.037 -0.000 0.000 0.627 54 A CB -0.577 18.423 19.000 -0.000 0.000 0.818 54 A HN 0.583 nan 8.150 nan 0.000 0.445 55 E N -0.832 119.368 120.200 -0.000 0.000 2.077 55 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 55 E C 2.157 178.757 176.600 -0.000 0.000 0.989 55 E CA 0.754 57.154 56.400 -0.000 0.000 0.800 55 E CB -0.365 29.335 29.700 0.000 0.000 0.746 55 E HN 0.624 nan 8.360 nan 0.000 0.452 56 G N 0.879 109.678 108.800 -0.000 0.000 2.418 56 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.217 56 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.217 56 G C 1.734 176.634 174.900 -0.001 0.000 1.158 56 G CA 0.691 45.791 45.100 -0.001 0.000 0.771 56 G HN 0.121 nan 8.290 nan 0.000 0.545 57 V N 0.737 120.650 119.914 -0.001 0.000 2.427 57 V HA -0.101 4.018 4.120 -0.000 0.000 0.248 57 V C 2.648 178.742 176.094 -0.001 0.000 1.051 57 V CA 1.472 63.771 62.300 -0.001 0.000 1.048 57 V CB -0.401 31.421 31.823 -0.002 0.000 0.666 57 V HN 0.355 nan 8.190 nan 0.000 0.456 58 L N 1.259 122.482 121.223 -0.001 0.000 2.012 58 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 58 L C 2.459 179.328 176.870 -0.001 0.000 1.073 58 L CA 2.555 57.395 54.840 -0.001 0.000 0.748 58 L CB -1.028 41.031 42.059 -0.001 0.000 0.891 58 L HN 0.217 nan 8.230 nan 0.000 0.431 59 A N -1.707 121.113 122.820 -0.001 0.000 1.902 59 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 59 A C 2.275 179.858 177.584 -0.001 0.000 1.181 59 A CA 2.297 54.333 52.037 -0.001 0.000 0.623 59 A CB -1.269 17.730 19.000 -0.001 0.000 0.818 59 A HN 0.532 nan 8.150 nan 0.000 0.443 60 T N 0.183 114.736 114.554 -0.001 0.000 2.684 60 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 60 T C 2.277 176.976 174.700 -0.001 0.000 1.036 60 T CA 1.819 63.918 62.100 -0.001 0.000 1.148 60 T CB -0.327 68.540 68.868 -0.002 0.000 0.863 60 T HN 0.515 nan 8.240 nan 0.000 0.436 61 S N 1.310 117.009 115.700 -0.001 0.000 2.368 61 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 61 S C 2.058 176.658 174.600 -0.001 0.000 1.030 61 S CA 0.848 59.047 58.200 -0.001 0.000 0.999 61 S CB -0.478 62.722 63.200 -0.001 0.000 0.844 61 S HN 0.338 nan 8.310 nan 0.000 0.459 62 L N 1.082 122.304 121.223 -0.001 0.000 2.046 62 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 62 L C 2.723 179.593 176.870 -0.001 0.000 1.077 62 L CA 1.265 56.105 54.840 -0.001 0.000 0.747 62 L CB -0.582 41.476 42.059 -0.001 0.000 0.896 62 L HN 0.339 nan 8.230 nan 0.000 0.432 63 A N -0.425 122.394 122.820 -0.001 0.000 1.968 63 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 63 A C 2.269 179.852 177.584 -0.001 0.000 1.169 63 A CA 1.225 53.261 52.037 -0.001 0.000 0.638 63 A CB -0.164 18.836 19.000 -0.001 0.000 0.812 63 A HN 0.316 nan 8.150 nan 0.000 0.446 64 K N -0.571 119.829 120.400 -0.001 0.000 2.262 64 K HA 0.124 4.444 4.320 -0.000 0.000 0.200 64 K C 1.030 177.630 176.600 -0.001 0.000 1.049 64 K CA 0.419 56.705 56.287 -0.001 0.000 0.979 64 K CB -0.206 32.293 32.500 -0.001 0.000 0.773 64 K HN 0.787 nan 8.250 nan 0.000 0.474 65 M N 0.305 119.904 119.600 -0.001 0.000 2.232 65 M HA 0.059 4.539 4.480 -0.000 0.000 0.321 65 M C 0.710 177.009 176.300 -0.001 0.000 1.101 65 M CA 0.540 55.839 55.300 -0.001 0.000 1.181 65 M CB 0.924 33.524 32.600 -0.001 0.000 1.432 65 M HN -0.041 nan 8.290 nan 0.000 0.457 66 T N -1.595 112.959 114.554 -0.001 0.000 3.321 66 T HA 0.354 4.704 4.350 -0.000 0.000 0.251 66 T C 0.271 174.971 174.700 -0.001 0.000 0.999 66 T CA 0.167 62.266 62.100 -0.001 0.000 1.186 66 T CB 0.070 68.937 68.868 -0.001 0.000 1.163 66 T HN 0.905 nan 8.240 nan 0.000 0.399 67 K N 0.000 120.400 120.400 -0.001 0.000 2.780 67 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 67 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 67 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 67 K HN 0.000 nan 8.250 nan 0.000 0.543