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 1fl7_1_C DATA FIRST_RESID 5 DATA SEQUENCE QDcPEcTLQE NPFFSQPGAP ILQcMGccFS RAYPTPLRSK KTMLVQKNVT DATA SEQUENCE SESTccVAKS YNRVTVMGGF KVENHTAcHc STcYYHKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.011 176.000 0.019 0.000 1.003 5 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 5 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 6 D N 1.332 121.746 120.400 0.022 0.000 5.167 6 D HA -0.170 4.470 4.640 -0.000 0.000 0.237 6 D C -1.697 174.617 176.300 0.022 0.000 1.278 6 D CA 1.167 55.180 54.000 0.022 0.000 1.266 6 D CB -0.268 40.543 40.800 0.018 0.000 0.704 6 D HN 0.641 nan 8.370 nan 0.000 0.350 7 c N 6.368 124.984 118.600 0.027 0.000 2.789 7 c HA 0.545 5.115 4.570 -0.000 0.000 0.324 7 c C -2.262 171.846 174.090 0.030 0.000 1.042 7 c CA -1.478 54.867 56.329 0.026 0.000 1.396 7 c CB -0.015 42.512 42.510 0.028 0.000 1.870 7 c HN 0.591 nan 8.230 nan 0.000 0.470 8 P HA -0.082 nan 4.420 nan 0.000 0.263 8 P C -0.166 177.156 177.300 0.035 0.000 1.145 8 P CA 0.923 64.041 63.100 0.030 0.000 0.755 8 P CB 0.433 32.149 31.700 0.027 0.000 0.746 9 E N 2.472 122.694 120.200 0.037 0.000 2.398 9 E HA 0.022 4.371 4.350 -0.000 0.000 0.263 9 E C -0.303 176.324 176.600 0.045 0.000 1.046 9 E CA -0.660 55.765 56.400 0.043 0.000 0.908 9 E CB 0.405 30.130 29.700 0.041 0.000 0.963 9 E HN 0.502 nan 8.360 nan 0.000 0.431 10 c N 4.933 123.563 118.600 0.050 0.000 2.662 10 c HA 0.242 4.812 4.570 -0.000 0.000 0.402 10 c C -0.106 174.021 174.090 0.062 0.000 1.397 10 c CA 0.164 56.526 56.329 0.054 0.000 1.575 10 c CB -1.822 40.719 42.510 0.053 0.000 2.406 10 c HN 0.651 nan 8.230 nan 0.000 0.609 11 T N 5.820 120.412 114.554 0.064 0.000 2.778 11 T HA 0.421 4.770 4.350 -0.000 0.000 0.293 11 T C -0.726 174.021 174.700 0.078 0.000 1.144 11 T CA -0.669 61.471 62.100 0.067 0.000 1.010 11 T CB 0.881 69.780 68.868 0.053 0.000 1.325 11 T HN 0.557 nan 8.240 nan 0.000 0.515 12 L N 2.068 123.337 121.223 0.078 0.000 2.349 12 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 12 L C -0.031 176.875 176.870 0.061 0.000 1.115 12 L CA -0.253 54.638 54.840 0.085 0.000 0.820 12 L CB 0.491 42.599 42.059 0.081 0.000 1.135 12 L HN 0.424 nan 8.230 nan 0.000 0.445 13 Q N 2.237 122.070 119.800 0.055 0.000 2.462 13 Q HA 0.363 4.703 4.340 -0.000 0.000 0.285 13 Q C -1.220 174.797 176.000 0.029 0.000 1.035 13 Q CA -0.780 55.047 55.803 0.039 0.000 0.799 13 Q CB 2.296 31.057 28.738 0.038 0.000 1.452 13 Q HN 0.512 nan 8.270 nan 0.000 0.404 14 E N 1.536 121.751 120.200 0.025 0.000 2.338 14 E HA 0.087 4.436 4.350 -0.000 0.000 0.272 14 E C 0.023 176.641 176.600 0.031 0.000 1.029 14 E CA -0.225 56.188 56.400 0.022 0.000 0.872 14 E CB 0.789 30.501 29.700 0.020 0.000 1.015 14 E HN 0.268 nan 8.360 nan 0.000 0.417 15 N N 4.610 123.335 118.700 0.042 0.000 2.411 15 N HA 0.052 4.792 4.740 -0.000 0.000 0.259 15 N C -2.023 173.547 175.510 0.101 0.000 1.103 15 N CA -1.687 51.412 53.050 0.083 0.000 0.954 15 N CB 1.160 39.722 38.487 0.126 0.000 1.085 15 N HN 0.147 nan 8.380 nan 0.000 0.485 16 P HA -0.147 nan 4.420 nan 0.000 0.216 16 P C 1.128 178.433 177.300 0.008 0.000 1.157 16 P CA 1.140 64.263 63.100 0.037 0.000 0.880 16 P CB -0.008 31.713 31.700 0.036 0.000 0.791 17 F N -0.956 118.933 119.950 -0.102 0.000 2.075 17 F HA -0.151 4.376 4.527 -0.001 0.000 0.297 17 F C 1.835 177.448 175.800 -0.313 0.000 1.113 17 F CA 1.679 59.516 58.000 -0.272 0.000 1.218 17 F CB -0.646 38.064 39.000 -0.483 0.000 0.984 17 F HN -0.211 nan 8.300 nan 0.000 0.472 18 F N -0.340 119.660 119.950 0.082 0.000 2.743 18 F HA 0.153 4.680 4.527 -0.001 0.000 0.297 18 F C 1.384 177.148 175.800 -0.061 0.000 1.131 18 F CA 0.003 58.002 58.000 -0.001 0.000 1.426 18 F CB -0.708 38.354 39.000 0.103 0.000 1.116 18 F HN -0.293 nan 8.300 nan 0.000 0.583 19 S N 0.845 116.604 115.700 0.099 0.000 2.576 19 S HA 0.372 4.841 4.470 -0.000 0.000 0.276 19 S C -0.034 174.556 174.600 -0.017 0.000 1.339 19 S CA -0.353 57.871 58.200 0.041 0.000 1.039 19 S CB 0.995 64.214 63.200 0.030 0.000 0.902 19 S HN 0.226 nan 8.310 nan 0.000 0.516 20 Q N 0.549 120.344 119.800 -0.008 0.000 2.626 20 Q HA 0.396 4.735 4.340 -0.000 0.000 0.300 20 Q C -2.886 173.107 176.000 -0.012 0.000 0.988 20 Q CA -2.155 53.633 55.803 -0.025 0.000 0.761 20 Q CB 1.278 30.000 28.738 -0.026 0.000 1.494 20 Q HN 0.316 nan 8.270 nan 0.000 0.439 21 P HA 0.093 nan 4.420 nan 0.000 0.271 21 P C 0.124 177.423 177.300 -0.003 0.000 1.220 21 P CA 0.797 63.891 63.100 -0.009 0.000 0.768 21 P CB 0.420 32.113 31.700 -0.012 0.000 0.848 22 G N 2.540 111.341 108.800 0.001 0.000 2.187 22 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.261 22 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.261 22 G C 0.387 175.291 174.900 0.007 0.000 1.000 22 G CA 0.182 45.284 45.100 0.004 0.000 0.718 22 G HN 0.889 nan 8.290 nan 0.000 0.519 23 A N -0.686 122.139 122.820 0.008 0.000 3.411 23 A HA 0.675 4.994 4.320 -0.000 0.000 0.238 23 A C -2.251 175.344 177.584 0.018 0.000 1.140 23 A CA -0.245 51.800 52.037 0.014 0.000 0.980 23 A CB 1.012 20.020 19.000 0.015 0.000 1.371 23 A HN 0.184 nan 8.150 nan 0.000 0.700 24 P HA 0.420 nan 4.420 nan 0.000 0.272 24 P C -0.371 176.941 177.300 0.020 0.000 1.240 24 P CA -0.139 62.973 63.100 0.019 0.000 0.791 24 P CB 0.782 32.491 31.700 0.016 0.000 0.978 25 I N 2.107 122.690 120.570 0.022 0.000 2.466 25 I HA 0.239 4.409 4.170 -0.000 0.000 0.279 25 I C -0.056 176.041 176.117 -0.033 0.000 1.033 25 I CA -0.516 60.780 61.300 -0.008 0.000 1.123 25 I CB 0.502 38.511 38.000 0.014 0.000 1.237 25 I HN 0.244 nan 8.210 nan 0.000 0.460 26 L N 5.484 126.681 121.223 -0.042 0.000 2.439 26 L HA 0.356 4.696 4.340 -0.000 0.000 0.269 26 L C 0.254 177.029 176.870 -0.158 0.000 1.179 26 L CA -0.027 54.791 54.840 -0.036 0.000 0.828 26 L CB 0.702 42.776 42.059 0.025 0.000 1.106 26 L HN 0.580 nan 8.230 nan 0.000 0.467 27 Q N 1.675 121.418 119.800 -0.095 0.000 2.315 27 Q HA 0.338 4.678 4.340 -0.000 0.000 0.273 27 Q C -1.706 174.389 176.000 0.158 0.000 1.053 27 Q CA -0.747 54.963 55.803 -0.155 0.000 0.817 27 Q CB 2.298 30.944 28.738 -0.154 0.000 1.326 27 Q HN 0.701 nan 8.270 nan 0.000 0.423 28 c N 5.472 124.348 118.600 0.461 0.000 2.482 28 c HA 0.637 5.207 4.570 -0.000 0.000 0.378 28 c C 0.133 174.308 174.090 0.141 0.000 1.284 28 c CA -0.392 56.086 56.329 0.248 0.000 1.826 28 c CB -1.200 41.419 42.510 0.182 0.000 2.473 28 c HN 0.801 nan 8.230 nan 0.000 0.562 29 M N 3.303 122.959 119.600 0.093 0.000 2.520 29 M HA 0.854 5.334 4.480 -0.000 0.000 0.283 29 M C -0.342 175.988 176.300 0.051 0.000 1.237 29 M CA -0.057 55.281 55.300 0.062 0.000 0.885 29 M CB 2.032 34.662 32.600 0.051 0.000 1.727 29 M HN 0.833 nan 8.290 nan 0.000 0.468 30 G N 0.845 109.669 108.800 0.039 0.000 2.350 30 G HA2 0.337 4.297 3.960 -0.000 0.000 0.276 30 G HA3 0.337 4.297 3.960 -0.000 0.000 0.276 30 G C -2.019 172.900 174.900 0.031 0.000 1.313 30 G CA -0.553 44.569 45.100 0.036 0.000 0.903 30 G HN 1.031 nan 8.290 nan 0.000 0.490 31 c N -0.557 118.064 118.600 0.035 0.000 2.493 31 c HA 0.876 5.445 4.570 -0.000 0.000 0.326 31 c C 0.381 174.499 174.090 0.047 0.000 1.200 31 c CA -0.399 55.951 56.329 0.034 0.000 1.739 31 c CB 0.365 42.896 42.510 0.035 0.000 2.300 31 c HN 0.894 nan 8.230 nan 0.000 0.500 32 c N 1.121 119.749 118.600 0.046 0.000 2.994 32 c HA 0.583 5.153 4.570 -0.000 0.000 0.304 32 c C -0.437 173.711 174.090 0.097 0.000 1.273 32 c CA -0.665 55.709 56.329 0.075 0.000 1.537 32 c CB 1.261 43.800 42.510 0.048 0.000 2.001 32 c HN 0.871 nan 8.230 nan 0.000 0.471 33 F N 2.744 122.701 119.950 0.012 0.000 2.418 33 F HA 0.596 5.123 4.527 -0.000 0.000 0.341 33 F C 0.668 176.480 175.800 0.020 0.000 1.120 33 F CA 0.928 58.938 58.000 0.018 0.000 1.232 33 F CB 0.752 39.764 39.000 0.021 0.000 1.175 33 F HN 0.812 nan 8.300 nan 0.000 0.569 34 S N 5.073 120.195 115.700 -0.964 0.000 2.643 34 S HA 0.880 5.350 4.470 -0.000 0.000 0.270 34 S C -1.100 172.998 174.600 -0.838 0.000 1.166 34 S CA -1.191 56.672 58.200 -0.561 0.000 0.815 34 S CB 2.704 65.747 63.200 -0.262 0.000 1.139 34 S HN 1.077 nan 8.310 nan 0.000 0.472 35 R N -0.493 119.809 120.500 -0.329 0.000 2.780 35 R HA 0.806 5.146 4.340 -0.000 0.000 0.280 35 R C -1.860 174.393 176.300 -0.079 0.000 1.016 35 R CA -1.056 54.936 56.100 -0.180 0.000 0.854 35 R CB 0.545 30.851 30.300 0.009 0.000 1.293 35 R HN 1.469 nan 8.270 nan 0.000 0.483 36 A N 0.360 123.160 122.820 -0.033 0.000 2.556 36 A HA 0.895 5.214 4.320 -0.000 0.000 0.294 36 A C -1.777 175.822 177.584 0.024 0.000 1.091 36 A CA -0.620 51.342 52.037 -0.124 0.000 0.704 36 A CB 1.448 20.384 19.000 -0.106 0.000 1.300 36 A HN 0.954 nan 8.150 nan 0.000 0.406 37 Y N -2.510 117.794 120.300 0.006 0.000 2.713 37 Y HA 0.708 5.258 4.550 -0.000 0.000 0.335 37 Y C -3.398 172.507 175.900 0.008 0.000 1.222 37 Y CA -2.910 55.197 58.100 0.012 0.000 1.061 37 Y CB 0.251 38.724 38.460 0.022 0.000 1.314 37 Y HN 0.391 nan 8.280 nan 0.000 0.453 38 P HA 0.160 nan 4.420 nan 0.000 0.271 38 P C -0.421 177.007 177.300 0.213 0.000 1.226 38 P CA 0.227 63.421 63.100 0.156 0.000 0.765 38 P CB 0.749 32.518 31.700 0.116 0.000 0.835 39 T N 6.443 121.057 114.554 0.099 0.000 2.908 39 T HA 0.103 4.452 4.350 -0.000 0.000 0.301 39 T C -2.000 172.768 174.700 0.113 0.000 1.019 39 T CA -0.295 61.866 62.100 0.102 0.000 1.152 39 T CB -0.519 68.368 68.868 0.032 0.000 0.966 39 T HN 0.293 nan 8.240 nan 0.000 0.540 40 P HA 0.153 nan 4.420 nan 0.000 0.275 40 P C 0.919 178.250 177.300 0.051 0.000 1.228 40 P CA -0.657 62.491 63.100 0.080 0.000 0.786 40 P CB 0.551 32.297 31.700 0.077 0.000 0.927 41 L N 3.896 125.140 121.223 0.035 0.000 1.990 41 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 41 L C 2.325 179.208 176.870 0.021 0.000 1.072 41 L CA 2.049 56.904 54.840 0.024 0.000 0.755 41 L CB -1.010 41.059 42.059 0.017 0.000 0.889 41 L HN 0.280 nan 8.230 nan 0.000 0.432 42 R N -0.852 119.660 120.500 0.020 0.000 2.154 42 R HA -0.147 4.192 4.340 -0.000 0.000 0.248 42 R C 2.073 178.384 176.300 0.018 0.000 1.155 42 R CA 2.006 58.116 56.100 0.016 0.000 0.979 42 R CB -0.441 29.868 30.300 0.015 0.000 0.869 42 R HN 0.526 nan 8.270 nan 0.000 0.452 43 S N -0.539 115.178 115.700 0.027 0.000 2.470 43 S HA 0.054 4.523 4.470 -0.000 0.000 0.222 43 S C 1.454 176.065 174.600 0.019 0.000 1.024 43 S CA 0.425 58.641 58.200 0.026 0.000 0.931 43 S CB 0.044 63.270 63.200 0.042 0.000 0.791 43 S HN 0.344 nan 8.310 nan 0.000 0.513 44 K N 1.688 122.101 120.400 0.021 0.000 2.362 44 K HA -0.000 4.320 4.320 -0.000 0.000 0.200 44 K C 1.977 178.582 176.600 0.008 0.000 1.046 44 K CA 0.920 57.215 56.287 0.014 0.000 0.952 44 K CB 0.049 32.559 32.500 0.017 0.000 0.753 44 K HN 0.176 nan 8.250 nan 0.000 0.466 45 K N -0.433 119.972 120.400 0.009 0.000 2.141 45 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 45 K C 0.806 177.407 176.600 0.003 0.000 1.045 45 K CA 1.065 57.355 56.287 0.005 0.000 0.971 45 K CB 0.338 32.842 32.500 0.006 0.000 0.795 45 K HN -0.050 nan 8.250 nan 0.000 0.459 46 T N 3.078 117.634 114.554 0.004 0.000 3.650 46 T HA 0.016 4.366 4.350 -0.000 0.000 0.254 46 T C 0.129 174.828 174.700 -0.002 0.000 1.130 46 T CA 0.463 62.564 62.100 0.001 0.000 0.984 46 T CB -0.739 68.130 68.868 0.002 0.000 1.039 46 T HN 0.313 nan 8.240 nan 0.000 0.586 47 M N -1.422 118.176 119.600 -0.002 0.000 2.446 47 M HA 0.513 4.993 4.480 -0.000 0.000 0.294 47 M C 0.649 176.945 176.300 -0.006 0.000 1.158 47 M CA -0.900 54.397 55.300 -0.006 0.000 0.899 47 M CB 2.008 34.603 32.600 -0.007 0.000 1.687 47 M HN -0.167 nan 8.290 nan 0.000 0.455 48 L N 1.739 122.957 121.223 -0.007 0.000 1.976 48 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 48 L C 0.251 177.118 176.870 -0.006 0.000 1.071 48 L CA 1.333 56.169 54.840 -0.006 0.000 0.746 48 L CB 0.321 42.375 42.059 -0.008 0.000 0.890 48 L HN 0.688 nan 8.230 nan 0.000 0.432 49 V N 1.680 121.589 119.914 -0.008 0.000 2.311 49 V HA 0.187 4.306 4.120 -0.000 0.000 0.275 49 V C -0.182 175.907 176.094 -0.008 0.000 1.022 49 V CA -0.630 61.665 62.300 -0.007 0.000 0.830 49 V CB 0.949 32.767 31.823 -0.008 0.000 1.012 49 V HN 0.303 nan 8.190 nan 0.000 0.452 50 Q N 4.241 124.038 119.800 -0.005 0.000 2.315 50 Q HA 0.182 4.522 4.340 -0.000 0.000 0.289 50 Q C -0.416 175.580 176.000 -0.007 0.000 1.044 50 Q CA 0.306 56.107 55.803 -0.004 0.000 0.920 50 Q CB 0.706 29.443 28.738 -0.001 0.000 1.214 50 Q HN 0.456 nan 8.270 nan 0.000 0.392 51 K N 2.886 123.280 120.400 -0.009 0.000 2.535 51 K HA 0.211 4.530 4.320 -0.000 0.000 0.253 51 K C -0.049 176.543 176.600 -0.013 0.000 0.953 51 K CA -0.557 55.721 56.287 -0.015 0.000 0.863 51 K CB 1.257 33.741 32.500 -0.025 0.000 1.111 51 K HN 0.460 nan 8.250 nan 0.000 0.431 52 N N 0.436 119.131 118.700 -0.009 0.000 2.289 52 N HA -0.075 4.664 4.740 -0.000 0.000 0.184 52 N C 0.481 175.986 175.510 -0.008 0.000 1.016 52 N CA 0.723 53.772 53.050 -0.002 0.000 0.872 52 N CB 0.291 38.779 38.487 0.001 0.000 0.973 52 N HN 0.219 nan 8.380 nan 0.000 0.433 53 V N 0.163 120.058 119.914 -0.030 0.000 2.581 53 V HA 0.340 4.460 4.120 -0.000 0.000 0.303 53 V C 0.151 176.175 176.094 -0.117 0.000 1.041 53 V CA -0.574 61.689 62.300 -0.061 0.000 0.907 53 V CB 2.114 33.902 31.823 -0.057 0.000 0.994 53 V HN -0.094 nan 8.190 nan 0.000 0.442 54 T N 2.789 117.205 114.554 -0.230 0.000 2.841 54 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 54 T C -0.513 173.898 174.700 -0.483 0.000 1.000 54 T CA -0.268 61.621 62.100 -0.351 0.000 0.977 54 T CB 1.571 70.178 68.868 -0.435 0.000 0.979 54 T HN 0.725 nan 8.240 nan 0.000 0.446 55 S N 2.539 118.055 115.700 -0.307 0.000 2.503 55 S HA 0.570 5.039 4.470 -0.000 0.000 0.301 55 S C -1.164 173.334 174.600 -0.171 0.000 1.087 55 S CA -0.707 57.349 58.200 -0.240 0.000 1.042 55 S CB 0.900 64.017 63.200 -0.138 0.000 1.043 55 S HN 0.678 nan 8.310 nan 0.000 0.489 56 E N 1.979 122.114 120.200 -0.108 0.000 2.218 56 E HA 0.516 4.865 4.350 -0.000 0.000 0.263 56 E C -1.254 175.346 176.600 -0.001 0.000 0.879 56 E CA -0.648 55.750 56.400 -0.003 0.000 0.762 56 E CB 1.924 31.692 29.700 0.114 0.000 1.166 56 E HN 0.651 nan 8.360 nan 0.000 0.415 57 S N 1.113 116.819 115.700 0.010 0.000 2.564 57 S HA 0.733 5.203 4.470 -0.000 0.000 0.274 57 S C -0.287 174.334 174.600 0.034 0.000 1.124 57 S CA -0.789 57.413 58.200 0.003 0.000 0.869 57 S CB 1.943 65.131 63.200 -0.020 0.000 1.105 57 S HN 0.429 nan 8.310 nan 0.000 0.472 58 T N -1.608 112.967 114.554 0.034 0.000 2.907 58 T HA 0.847 5.196 4.350 -0.000 0.000 0.290 58 T C -0.627 174.081 174.700 0.013 0.000 1.066 58 T CA -0.754 61.365 62.100 0.032 0.000 1.012 58 T CB 1.029 69.926 68.868 0.049 0.000 1.184 58 T HN 0.922 nan 8.240 nan 0.000 0.522 59 c N 0.381 118.977 118.600 -0.007 0.000 3.086 59 c HA 0.628 5.198 4.570 -0.000 0.000 0.311 59 c C 0.454 174.525 174.090 -0.032 0.000 1.260 59 c CA -1.087 55.238 56.329 -0.008 0.000 1.426 59 c CB 1.337 43.852 42.510 0.009 0.000 1.826 59 c HN 1.258 nan 8.230 nan 0.000 0.474 60 c N 4.191 122.786 118.600 -0.009 0.000 2.663 60 c HA 0.567 5.137 4.570 -0.000 0.000 0.398 60 c C 0.250 174.336 174.090 -0.006 0.000 1.356 60 c CA 0.333 56.661 56.329 -0.001 0.000 1.629 60 c CB -2.328 40.198 42.510 0.027 0.000 2.402 60 c HN 0.742 nan 8.230 nan 0.000 0.598 61 V N 4.197 124.091 119.914 -0.032 0.000 3.007 61 V HA 0.879 4.999 4.120 -0.000 0.000 0.311 61 V C 0.148 176.244 176.094 0.004 0.000 1.120 61 V CA -0.748 61.533 62.300 -0.031 0.000 0.980 61 V CB 1.145 32.949 31.823 -0.032 0.000 1.033 61 V HN 1.111 nan 8.190 nan 0.000 0.429 62 A N 1.666 124.388 122.820 -0.164 0.000 2.488 62 A HA 0.389 4.709 4.320 -0.000 0.000 0.249 62 A C 1.035 178.673 177.584 0.091 0.000 1.083 62 A CA 0.417 52.338 52.037 -0.194 0.000 0.768 62 A CB 0.236 18.796 19.000 -0.732 0.000 1.017 62 A HN 1.092 nan 8.150 nan 0.000 0.496 63 K N 1.173 121.622 120.400 0.082 0.000 2.137 63 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 63 K C 0.434 177.008 176.600 -0.043 0.000 1.052 63 K CA 1.411 57.657 56.287 -0.069 0.000 0.961 63 K CB 0.008 32.333 32.500 -0.292 0.000 0.741 63 K HN 0.874 nan 8.250 nan 0.000 0.452 64 S N -1.461 114.254 115.700 0.026 0.000 2.607 64 S HA 0.562 5.032 4.470 -0.000 0.000 0.273 64 S C -1.288 173.413 174.600 0.168 0.000 1.148 64 S CA -0.959 57.243 58.200 0.003 0.000 0.833 64 S CB 1.438 64.613 63.200 -0.041 0.000 1.130 64 S HN 0.292 nan 8.310 nan 0.000 0.470 65 Y N -1.597 118.736 120.300 0.055 0.000 2.765 65 Y HA 0.632 5.181 4.550 -0.001 0.000 0.350 65 Y C -2.097 173.842 175.900 0.065 0.000 1.196 65 Y CA -1.209 56.946 58.100 0.092 0.000 1.119 65 Y CB 0.082 38.645 38.460 0.172 0.000 1.368 65 Y HN 0.768 nan 8.280 nan 0.000 0.463 66 N N 1.648 120.567 118.700 0.365 0.000 2.370 66 N HA 0.553 5.293 4.740 -0.000 0.000 0.303 66 N C -1.164 174.504 175.510 0.263 0.000 1.103 66 N CA -1.313 51.870 53.050 0.222 0.000 0.848 66 N CB 1.412 39.967 38.487 0.114 0.000 1.235 66 N HN 0.382 nan 8.380 nan 0.000 0.496 67 R N 0.903 121.516 120.500 0.189 0.000 2.582 67 R HA 0.520 4.860 4.340 -0.000 0.000 0.271 67 R C -0.787 175.549 176.300 0.059 0.000 1.078 67 R CA -0.379 55.797 56.100 0.127 0.000 1.127 67 R CB 0.940 31.300 30.300 0.100 0.000 1.038 67 R HN 0.277 nan 8.270 nan 0.000 0.500 68 V N 0.844 120.769 119.914 0.017 0.000 2.969 68 V HA 0.201 4.321 4.120 -0.000 0.000 0.304 68 V C -0.422 175.671 176.094 -0.002 0.000 1.192 68 V CA -0.867 61.436 62.300 0.005 0.000 0.962 68 V CB 2.638 34.456 31.823 -0.010 0.000 1.045 68 V HN 0.945 nan 8.190 nan 0.000 0.428 69 T N 1.766 116.330 114.554 0.018 0.000 2.875 69 T HA 0.846 5.196 4.350 -0.000 0.000 0.284 69 T C -0.150 174.586 174.700 0.060 0.000 0.995 69 T CA -0.484 61.637 62.100 0.036 0.000 1.060 69 T CB 1.764 70.650 68.868 0.030 0.000 0.967 69 T HN 1.085 nan 8.240 nan 0.000 0.476 70 V N -0.588 119.393 119.914 0.111 0.000 3.087 70 V HA 0.708 4.828 4.120 -0.000 0.000 0.311 70 V C 0.207 176.422 176.094 0.203 0.000 1.333 70 V CA -1.736 60.666 62.300 0.169 0.000 1.054 70 V CB 1.515 33.493 31.823 0.259 0.000 1.123 70 V HN 1.071 nan 8.190 nan 0.000 0.473 71 M N 1.023 120.765 119.600 0.238 0.000 2.247 71 M HA 0.351 4.831 4.480 -0.000 0.000 0.318 71 M C 1.084 177.578 176.300 0.323 0.000 1.054 71 M CA 1.537 56.970 55.300 0.221 0.000 1.117 71 M CB -1.134 31.589 32.600 0.205 0.000 1.515 71 M HN 2.495 nan 8.290 nan 0.000 0.442 72 G N 0.838 109.769 108.800 0.218 0.000 2.184 72 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.264 72 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.264 72 G C 1.243 176.030 174.900 -0.189 0.000 0.975 72 G CA 1.059 46.243 45.100 0.140 0.000 0.642 72 G HN 2.280 nan 8.290 nan 0.000 0.536 73 G N -1.361 107.415 108.800 -0.040 0.000 2.205 73 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.261 73 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.261 73 G C 0.555 175.394 174.900 -0.102 0.000 0.980 73 G CA 0.532 45.570 45.100 -0.104 0.000 0.632 73 G HN 1.334 nan 8.290 nan 0.000 0.533 74 F N 1.470 121.445 119.950 0.041 0.000 2.595 74 F HA 0.380 4.907 4.527 -0.000 0.000 0.359 74 F C 1.318 177.112 175.800 -0.009 0.000 1.147 74 F CA 0.569 58.585 58.000 0.026 0.000 1.341 74 F CB 0.545 39.583 39.000 0.063 0.000 1.104 74 F HN -0.063 nan 8.300 nan 0.000 0.603 75 K N 2.252 122.751 120.400 0.165 0.000 2.182 75 K HA 0.670 4.989 4.320 -0.000 0.000 0.262 75 K C -1.134 175.435 176.600 -0.052 0.000 0.957 75 K CA -0.959 55.352 56.287 0.039 0.000 0.842 75 K CB 2.207 34.724 32.500 0.028 0.000 1.099 75 K HN 0.461 nan 8.250 nan 0.000 0.438 76 V N -0.607 119.209 119.914 -0.164 0.000 2.789 76 V HA 0.430 4.549 4.120 -0.000 0.000 0.311 76 V C -0.452 175.499 176.094 -0.238 0.000 1.073 76 V CA -1.018 61.093 62.300 -0.314 0.000 0.921 76 V CB 1.751 33.154 31.823 -0.698 0.000 1.009 76 V HN 0.866 nan 8.190 nan 0.000 0.426 77 E N 2.540 122.573 120.200 -0.278 0.000 2.343 77 E HA 0.322 4.671 4.350 -0.000 0.000 0.269 77 E C -0.837 175.624 176.600 -0.231 0.000 1.047 77 E CA -0.529 55.718 56.400 -0.256 0.000 0.874 77 E CB 1.186 30.474 29.700 -0.686 0.000 1.033 77 E HN 0.712 nan 8.360 nan 0.000 0.409 78 N N 2.008 120.683 118.700 -0.041 0.000 2.626 78 N HA 0.118 4.858 4.740 -0.000 0.000 0.242 78 N C -1.336 174.256 175.510 0.137 0.000 1.005 78 N CA -0.341 52.684 53.050 -0.042 0.000 0.905 78 N CB 0.261 38.752 38.487 0.005 0.000 1.128 78 N HN 0.480 nan 8.380 nan 0.000 0.512 79 H N 0.260 119.353 119.070 0.039 0.000 2.929 79 H HA 0.036 4.592 4.556 -0.000 0.000 0.358 79 H C 0.977 176.360 175.328 0.092 0.000 1.111 79 H CA 0.488 56.596 56.048 0.099 0.000 1.409 79 H CB 0.980 30.779 29.762 0.062 0.000 1.373 79 H HN 0.654 nan 8.280 nan 0.000 0.610 80 T N -1.250 113.446 114.554 0.236 0.000 2.980 80 T HA 0.479 4.829 4.350 -0.000 0.000 0.252 80 T C 0.425 175.183 174.700 0.097 0.000 0.962 80 T CA 0.129 62.308 62.100 0.132 0.000 0.932 80 T CB 0.646 69.574 68.868 0.100 0.000 1.188 80 T HN 0.680 nan 8.240 nan 0.000 0.500 81 A N -0.015 122.862 122.820 0.096 0.000 2.572 81 A HA 0.716 5.035 4.320 -0.000 0.000 0.295 81 A C -1.133 176.495 177.584 0.073 0.000 1.072 81 A CA -0.857 51.216 52.037 0.059 0.000 0.691 81 A CB 1.270 20.275 19.000 0.009 0.000 1.291 81 A HN 0.491 nan 8.150 nan 0.000 0.404 82 c N 2.140 120.793 118.600 0.088 0.000 2.712 82 c HA 0.999 5.569 4.570 -0.000 0.000 0.308 82 c C -0.781 173.435 174.090 0.210 0.000 1.201 82 c CA -0.418 55.996 56.329 0.141 0.000 1.554 82 c CB 1.620 44.201 42.510 0.119 0.000 2.117 82 c HN 1.126 nan 8.230 nan 0.000 0.480 83 H N -1.194 117.885 119.070 0.016 0.000 3.042 83 H HA 0.457 5.013 4.556 -0.001 0.000 0.346 83 H C -1.495 173.850 175.328 0.030 0.000 1.294 83 H CA -1.114 54.947 56.048 0.022 0.000 1.141 83 H CB 0.341 30.113 29.762 0.016 0.000 1.872 83 H HN 0.629 nan 8.280 nan 0.000 0.541 84 c N 2.013 120.555 118.600 -0.095 0.000 2.464 84 c HA 0.616 5.186 4.570 -0.000 0.000 0.370 84 c C 1.032 174.951 174.090 -0.286 0.000 1.267 84 c CA 0.727 56.973 56.329 -0.138 0.000 1.781 84 c CB -0.774 41.731 42.510 -0.009 0.000 2.431 84 c HN 0.789 nan 8.230 nan 0.000 0.556 85 S N 1.963 117.481 115.700 -0.302 0.000 3.497 85 S HA 0.446 4.915 4.470 -0.000 0.000 0.319 85 S C -0.439 174.128 174.600 -0.055 0.000 1.195 85 S CA -0.297 57.761 58.200 -0.238 0.000 1.118 85 S CB 0.420 63.316 63.200 -0.506 0.000 1.495 85 S HN 0.637 nan 8.310 nan 0.000 0.655 86 T N 1.937 116.517 114.554 0.044 0.000 2.933 86 T HA 0.233 4.583 4.350 -0.000 0.000 0.306 86 T C -0.113 174.666 174.700 0.132 0.000 1.045 86 T CA 0.235 62.427 62.100 0.153 0.000 1.143 86 T CB -0.780 68.329 68.868 0.402 0.000 1.003 86 T HN 0.592 nan 8.240 nan 0.000 0.540 87 c N 4.155 122.840 118.600 0.141 0.000 2.319 87 c HA 0.488 5.058 4.570 -0.000 0.000 0.335 87 c C 0.888 175.141 174.090 0.273 0.000 1.274 87 c CA -0.345 56.071 56.329 0.146 0.000 1.806 87 c CB -0.805 41.769 42.510 0.106 0.000 2.329 87 c HN 1.041 nan 8.230 nan 0.000 0.524 88 Y N 1.316 121.651 120.300 0.059 0.000 2.991 88 Y HA -0.340 4.210 4.550 -0.000 0.000 0.461 88 Y C 0.992 176.958 175.900 0.111 0.000 1.346 88 Y CA 2.320 60.459 58.100 0.065 0.000 2.307 88 Y CB -2.025 36.473 38.460 0.064 0.000 0.924 88 Y HN 0.731 nan 8.280 nan 0.000 0.486 89 Y N 0.370 120.846 120.300 0.293 0.000 2.228 89 Y HA 0.261 4.810 4.550 -0.000 0.000 0.267 89 Y C 2.303 178.355 175.900 0.253 0.000 1.072 89 Y CA 2.496 60.728 58.100 0.219 0.000 1.068 89 Y CB -0.241 38.294 38.460 0.125 0.000 1.015 89 Y HN 0.475 nan 8.280 nan 0.000 0.474 90 H N -2.647 115.913 119.070 -0.850 0.000 4.478 90 H HA 0.301 4.857 4.556 -0.000 0.000 0.299 90 H C -0.295 174.752 175.328 -0.469 0.000 1.375 90 H CA 0.181 55.728 56.048 -0.834 0.000 0.960 90 H CB -0.258 28.771 29.762 -1.221 0.000 1.508 90 H HN 0.008 nan 8.280 nan 0.000 0.682 91 K N 0.092 120.152 120.400 -0.567 0.000 2.509 91 K HA 0.435 4.755 4.320 -0.000 0.000 0.168 91 K C 0.136 176.635 176.600 -0.169 0.000 1.582 91 K CA 0.940 57.159 56.287 -0.113 0.000 1.067 91 K CB -0.253 32.343 32.500 0.161 0.000 1.432 91 K HN 0.831 nan 8.250 nan 0.000 0.541 92 S N 0.000 115.435 115.700 -0.441 0.000 2.498 92 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 92 S CA 0.000 58.078 58.200 -0.203 0.000 1.107 92 S CB 0.000 63.098 63.200 -0.169 0.000 0.593 92 S HN 0.000 nan 8.310 nan 0.000 0.517