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 1ga5_1_B DATA FIRST_RESID -2 DATA SEQUENCE VLLCKVCGDV ASGFHYGVLA CEGCKGFFRR SIQQNQYKRC LKNENCSIVR DATA SEQUENCE INRNRCQQCR FKKCLSVGMS RDAVRFGR 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 -2 V HA 0.000 nan 4.120 nan 0.000 0.000 -2 V C 0.000 176.099 176.094 0.008 0.000 0.000 -2 V CA 0.000 62.304 62.300 0.006 0.000 0.000 -2 V CB 0.000 31.827 31.823 0.006 0.000 0.000 -1 L N 1.880 123.109 121.223 0.010 0.000 2.473 -1 L HA 0.523 4.859 4.340 -0.007 0.000 0.268 -1 L C -0.625 176.256 176.870 0.020 0.000 1.215 -1 L CA 0.364 55.212 54.840 0.014 0.000 0.823 -1 L CB 0.860 42.928 42.059 0.015 0.000 1.099 -1 L HN 0.560 nan 8.230 nan 0.000 0.483 0 L N 1.073 122.309 121.223 0.022 0.000 2.350 0 L HA 0.388 4.724 4.340 -0.007 0.000 0.260 0 L C -0.549 176.340 176.870 0.032 0.000 1.015 0 L CA -0.705 54.149 54.840 0.024 0.000 0.821 0 L CB 2.255 44.324 42.059 0.015 0.000 1.370 0 L HN 0.607 nan 8.230 nan 0.000 0.416 1 C N 1.281 120.600 119.300 0.032 0.000 2.527 1 C HA 0.190 4.646 4.460 -0.007 0.000 0.396 1 C C 1.711 176.712 174.990 0.019 0.000 1.289 1 C CA -0.464 58.576 59.018 0.035 0.000 2.047 1 C CB 0.281 28.043 27.740 0.036 0.000 2.568 1 C HN 0.758 nan 8.230 nan 0.000 0.573 2 K N 3.396 123.806 120.400 0.017 0.000 2.103 2 K HA -0.039 4.277 4.320 -0.007 0.000 0.204 2 K C 1.861 178.453 176.600 -0.012 0.000 1.052 2 K CA 1.157 57.445 56.287 0.002 0.000 0.945 2 K CB -0.418 32.081 32.500 -0.002 0.000 0.722 2 K HN 0.731 nan 8.250 nan 0.000 0.443 3 V N 0.844 120.749 119.914 -0.016 0.000 2.453 3 V HA -0.183 3.933 4.120 -0.007 0.000 0.247 3 V C 2.234 178.308 176.094 -0.034 0.000 1.048 3 V CA 1.765 64.047 62.300 -0.030 0.000 1.049 3 V CB -0.515 31.288 31.823 -0.033 0.000 0.672 3 V HN 0.503 nan 8.190 nan 0.000 0.457 4 C N -1.956 117.329 119.300 -0.024 0.000 3.911 4 C HA 0.695 5.150 4.460 -0.007 0.000 0.318 4 C C 1.759 176.740 174.990 -0.014 0.000 1.643 4 C CA -0.092 58.910 59.018 -0.028 0.000 1.845 4 C CB 0.208 27.924 27.740 -0.039 0.000 2.981 4 C HN 0.863 nan 8.230 nan 0.000 0.656 5 G N 1.648 110.445 108.800 -0.005 0.000 2.155 5 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.257 5 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.257 5 G C -0.330 174.573 174.900 0.006 0.000 0.983 5 G CA 0.774 45.875 45.100 0.001 0.000 0.676 5 G HN 0.759 nan 8.290 nan 0.000 0.528 6 D N -0.446 119.959 120.400 0.009 0.000 2.383 6 D HA 0.429 5.065 4.640 -0.007 0.000 0.248 6 D C 1.096 177.411 176.300 0.024 0.000 1.170 6 D CA -0.373 53.635 54.000 0.014 0.000 0.977 6 D CB 1.024 41.832 40.800 0.014 0.000 1.120 6 D HN 0.218 nan 8.370 nan 0.000 0.481 7 V N 1.962 121.892 119.914 0.027 0.000 2.475 7 V HA 0.234 4.350 4.120 -0.007 0.000 0.292 7 V C 0.778 176.901 176.094 0.048 0.000 1.003 7 V CA 0.026 62.346 62.300 0.032 0.000 1.120 7 V CB -0.305 31.537 31.823 0.031 0.000 0.937 7 V HN 0.649 nan 8.190 nan 0.000 0.476 8 A N 4.773 127.623 122.820 0.050 0.000 2.445 8 A HA 0.478 4.793 4.320 -0.007 0.000 0.242 8 A C 1.054 178.686 177.584 0.080 0.000 1.075 8 A CA 0.317 52.397 52.037 0.072 0.000 0.777 8 A CB 0.399 19.435 19.000 0.060 0.000 1.013 8 A HN 1.259 nan 8.150 nan 0.000 0.493 9 S N 0.327 116.102 115.700 0.124 0.000 2.730 9 S HA 0.562 5.028 4.470 -0.007 0.000 0.244 9 S C 0.507 175.182 174.600 0.125 0.000 1.022 9 S CA 0.467 58.748 58.200 0.135 0.000 1.014 9 S CB -0.412 62.890 63.200 0.171 0.000 0.963 9 S HN 2.467 nan 8.310 nan 0.000 0.540 10 G N 0.880 109.691 108.800 0.019 0.000 2.368 10 G HA2 0.294 4.250 3.960 -0.007 0.000 0.302 10 G HA3 0.294 4.250 3.960 -0.007 0.000 0.302 10 G C -1.804 172.898 174.900 -0.329 0.000 1.329 10 G CA -1.013 43.980 45.100 -0.179 0.000 0.935 10 G HN 0.249 nan 8.290 nan 0.000 0.590 11 F N 2.985 122.629 119.950 -0.509 0.000 2.406 11 F HA 0.531 5.054 4.527 -0.006 0.000 0.358 11 F C 0.106 175.606 175.800 -0.500 0.000 1.161 11 F CA -0.829 56.941 58.000 -0.383 0.000 1.185 11 F CB 0.034 38.896 39.000 -0.230 0.000 1.421 11 F HN 0.353 nan 8.300 nan 0.000 0.576 12 H N 5.582 124.493 119.070 -0.265 0.000 2.504 12 H HA 0.187 4.739 4.556 -0.007 0.000 0.322 12 H C -0.378 174.734 175.328 -0.360 0.000 1.055 12 H CA -0.489 55.369 56.048 -0.316 0.000 1.231 12 H CB 0.460 30.200 29.762 -0.036 0.000 1.417 12 H HN 0.643 nan 8.280 nan 0.000 0.472 13 Y N 0.598 120.743 120.300 -0.258 0.000 3.389 13 Y HA -0.240 4.306 4.550 -0.007 0.000 0.213 13 Y C 1.509 177.110 175.900 -0.498 0.000 1.272 13 Y CA 0.950 58.882 58.100 -0.280 0.000 1.444 13 Y CB -1.909 36.440 38.460 -0.185 0.000 1.445 13 Y HN 1.131 nan 8.280 nan 0.000 0.583 14 G N -1.126 107.174 108.800 -0.834 0.000 2.249 14 G HA2 -0.053 3.903 3.960 -0.007 0.000 0.273 14 G HA3 -0.053 3.903 3.960 -0.007 0.000 0.273 14 G C -0.404 173.879 174.900 -1.028 0.000 1.036 14 G CA 0.117 44.522 45.100 -1.158 0.000 0.824 14 G HN 1.016 nan 8.290 nan 0.000 0.504 15 V N 0.135 119.384 119.914 -1.108 0.000 2.882 15 V HA 0.313 4.429 4.120 -0.007 0.000 0.295 15 V C 0.447 176.470 176.094 -0.118 0.000 1.273 15 V CA -1.117 61.005 62.300 -0.297 0.000 0.949 15 V CB 1.846 33.557 31.823 -0.186 0.000 1.071 15 V HN 0.370 nan 8.190 nan 0.000 0.432 16 L N 4.344 125.662 121.223 0.159 0.000 2.534 16 L HA 0.509 4.844 4.340 -0.007 0.000 0.271 16 L C 0.614 177.527 176.870 0.071 0.000 1.178 16 L CA 0.737 55.657 54.840 0.134 0.000 0.907 16 L CB 0.381 42.515 42.059 0.125 0.000 1.164 16 L HN 0.869 nan 8.230 nan 0.000 0.482 17 A N 3.320 126.205 122.820 0.109 0.000 2.530 17 A HA 0.748 5.064 4.320 -0.007 0.000 0.288 17 A C -0.481 177.217 177.584 0.191 0.000 1.172 17 A CA -0.664 51.461 52.037 0.146 0.000 0.733 17 A CB 1.314 20.421 19.000 0.179 0.000 1.320 17 A HN 0.836 nan 8.150 nan 0.000 0.419 18 C N -1.085 118.296 119.300 0.136 0.000 2.335 18 C HA 0.705 5.161 4.460 -0.007 0.000 0.363 18 C C 1.370 176.423 174.990 0.106 0.000 1.198 18 C CA -0.427 58.660 59.018 0.113 0.000 2.279 18 C CB 0.616 28.396 27.740 0.066 0.000 2.334 18 C HN 0.870 nan 8.230 nan 0.000 0.559 19 E N 1.222 121.469 120.200 0.077 0.000 2.085 19 E HA -0.052 4.294 4.350 -0.007 0.000 0.194 19 E C 2.225 178.854 176.600 0.049 0.000 0.994 19 E CA 2.024 58.445 56.400 0.034 0.000 0.801 19 E CB -0.946 28.777 29.700 0.038 0.000 0.743 19 E HN 1.020 nan 8.360 nan 0.000 0.453 20 G N 0.779 109.615 108.800 0.062 0.000 2.545 20 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.217 20 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.217 20 G C 1.931 176.904 174.900 0.121 0.000 1.218 20 G CA 1.322 46.468 45.100 0.077 0.000 0.787 20 G HN 0.371 nan 8.290 nan 0.000 0.571 21 C N 0.342 119.701 119.300 0.098 0.000 2.432 21 C HA 0.109 4.565 4.460 -0.007 0.000 0.280 21 C C 2.678 177.808 174.990 0.232 0.000 1.353 21 C CA 0.876 59.975 59.018 0.135 0.000 1.766 21 C CB -0.648 27.128 27.740 0.061 0.000 1.924 21 C HN 0.599 nan 8.230 nan 0.000 0.509 22 K N 1.251 121.751 120.400 0.168 0.000 1.985 22 K HA -0.115 4.201 4.320 -0.007 0.000 0.210 22 K C 2.169 178.898 176.600 0.216 0.000 1.047 22 K CA 1.992 58.380 56.287 0.169 0.000 0.932 22 K CB -0.631 31.802 32.500 -0.112 0.000 0.716 22 K HN 0.460 nan 8.250 nan 0.000 0.439 23 G N 0.376 109.263 108.800 0.144 0.000 2.422 23 G HA2 -0.249 3.707 3.960 -0.007 0.000 0.218 23 G HA3 -0.249 3.707 3.960 -0.007 0.000 0.218 23 G C 1.337 176.317 174.900 0.133 0.000 1.140 23 G CA 0.453 45.625 45.100 0.120 0.000 0.775 23 G HN 0.416 nan 8.290 nan 0.000 0.545 24 F N 0.610 120.598 119.950 0.063 0.000 2.134 24 F HA 0.045 4.567 4.527 -0.007 0.000 0.299 24 F C 2.074 177.904 175.800 0.051 0.000 1.097 24 F CA 1.124 59.160 58.000 0.060 0.000 1.264 24 F CB -0.244 38.811 39.000 0.092 0.000 1.001 24 F HN 0.131 nan 8.300 nan 0.000 0.479 25 F N 1.308 121.387 119.950 0.215 0.000 2.084 25 F HA -0.103 4.418 4.527 -0.010 0.000 0.296 25 F C 2.812 178.471 175.800 -0.236 0.000 1.111 25 F CA 2.126 60.148 58.000 0.036 0.000 1.224 25 F CB -0.813 38.154 39.000 -0.056 0.000 0.991 25 F HN -0.102 nan 8.300 nan 0.000 0.471 26 R N 0.392 120.763 120.500 -0.216 0.000 2.103 26 R HA -0.241 4.095 4.340 -0.007 0.000 0.242 26 R C 2.554 178.677 176.300 -0.295 0.000 1.142 26 R CA 1.923 57.872 56.100 -0.251 0.000 0.960 26 R CB -0.491 29.845 30.300 0.061 0.000 0.858 26 R HN 0.290 nan 8.270 nan 0.000 0.439 27 R N -0.122 120.216 120.500 -0.270 0.000 2.120 27 R HA -0.077 4.259 4.340 -0.007 0.000 0.234 27 R C 1.992 178.002 176.300 -0.484 0.000 1.123 27 R CA 1.834 57.747 56.100 -0.311 0.000 0.975 27 R CB -0.011 30.122 30.300 -0.279 0.000 0.866 27 R HN 0.216 nan 8.270 nan 0.000 0.446 28 S N 1.149 116.432 115.700 -0.694 0.000 2.329 28 S HA -0.104 4.362 4.470 -0.007 0.000 0.215 28 S C 1.871 175.980 174.600 -0.818 0.000 1.031 28 S CA 1.323 58.936 58.200 -0.978 0.000 0.985 28 S CB -0.261 62.060 63.200 -1.466 0.000 0.917 28 S HN 0.569 nan 8.310 nan 0.000 0.441 29 I N -0.028 120.084 120.570 -0.763 0.000 3.176 29 I HA 0.106 4.272 4.170 -0.007 0.000 0.275 29 I C 1.517 177.435 176.117 -0.331 0.000 1.298 29 I CA 1.009 62.012 61.300 -0.495 0.000 1.445 29 I CB -0.776 36.906 38.000 -0.530 0.000 1.075 29 I HN 0.262 nan 8.210 nan 0.000 0.482 30 Q N 1.092 120.694 119.800 -0.330 0.000 2.241 30 Q HA 0.689 5.025 4.340 -0.007 0.000 0.296 30 Q C 0.319 176.193 176.000 -0.210 0.000 0.889 30 Q CA 0.473 56.151 55.803 -0.207 0.000 1.089 30 Q CB -0.240 28.406 28.738 -0.153 0.000 1.195 30 Q HN 0.818 nan 8.270 nan 0.000 0.451 31 Q N -2.070 117.576 119.800 -0.256 0.000 2.738 31 Q HA 0.732 5.068 4.340 -0.007 0.000 0.301 31 Q C 0.116 175.969 176.000 -0.245 0.000 0.901 31 Q CA -0.027 55.632 55.803 -0.240 0.000 0.756 31 Q CB -0.324 28.243 28.738 -0.285 0.000 1.463 31 Q HN 1.272 nan 8.270 nan 0.000 0.432 32 N N -0.839 117.738 118.700 -0.204 0.000 2.254 32 N HA 0.685 5.421 4.740 -0.007 0.000 0.272 32 N C 0.903 176.266 175.510 -0.244 0.000 1.295 32 N CA 1.892 54.835 53.050 -0.179 0.000 0.934 32 N CB -0.203 38.208 38.487 -0.126 0.000 1.033 32 N HN 2.386 nan 8.380 nan 0.000 0.467 33 Q N -1.973 117.648 119.800 -0.299 0.000 1.905 33 Q HA 0.159 4.495 4.340 -0.007 0.000 0.258 33 Q C -1.090 174.913 176.000 0.005 0.000 0.625 33 Q CA -0.369 55.370 55.803 -0.107 0.000 0.425 33 Q CB -2.333 26.364 28.738 -0.068 0.000 0.522 33 Q HN 0.781 nan 8.270 nan 0.000 0.329 34 Y N 1.446 121.743 120.300 -0.004 0.000 2.377 34 Y HA 0.378 4.932 4.550 0.005 0.000 0.330 34 Y C 1.035 176.956 175.900 0.035 0.000 1.108 34 Y CA -0.752 57.360 58.100 0.019 0.000 1.308 34 Y CB 0.987 39.494 38.460 0.078 0.000 1.216 34 Y HN 0.500 nan 8.280 nan 0.000 0.518 35 K N 2.696 123.213 120.400 0.194 0.000 2.491 35 K HA 0.014 4.330 4.320 -0.007 0.000 0.279 35 K C 0.501 177.159 176.600 0.097 0.000 1.026 35 K CA 0.191 56.540 56.287 0.103 0.000 1.070 35 K CB 0.152 32.688 32.500 0.061 0.000 0.887 35 K HN 0.701 nan 8.250 nan 0.000 0.481 36 R N 2.193 122.740 120.500 0.079 0.000 2.619 36 R HA -0.035 4.300 4.340 -0.007 0.000 0.268 36 R C 0.394 176.724 176.300 0.050 0.000 0.990 36 R CA 0.364 56.506 56.100 0.069 0.000 1.092 36 R CB -0.823 29.507 30.300 0.051 0.000 0.935 36 R HN 0.923 nan 8.270 nan 0.000 0.415 37 C N 3.834 123.163 119.300 0.048 0.000 2.523 37 C HA 0.136 4.592 4.460 -0.007 0.000 0.406 37 C C 1.829 176.831 174.990 0.019 0.000 1.449 37 C CA -0.054 58.981 59.018 0.028 0.000 1.588 37 C CB -1.522 26.234 27.740 0.027 0.000 2.514 37 C HN 0.816 nan 8.230 nan 0.000 0.606 38 L N 4.420 125.650 121.223 0.011 0.000 2.610 38 L HA 0.119 4.455 4.340 -0.007 0.000 0.232 38 L C 1.750 178.624 176.870 0.005 0.000 1.149 38 L CA 1.080 55.925 54.840 0.008 0.000 0.872 38 L CB -1.009 41.052 42.059 0.004 0.000 0.992 38 L HN 0.892 nan 8.230 nan 0.000 0.447 39 K N -0.530 119.872 120.400 0.005 0.000 3.207 39 K HA 0.474 4.790 4.320 -0.007 0.000 0.166 39 K C 0.452 177.054 176.600 0.003 0.000 1.079 39 K CA 0.382 56.670 56.287 0.003 0.000 0.818 39 K CB -0.530 31.970 32.500 -0.001 0.000 0.967 39 K HN 0.237 nan 8.250 nan 0.000 0.594 40 N N 1.194 119.897 118.700 0.006 0.000 2.780 40 N HA -0.195 4.541 4.740 -0.007 0.000 0.248 40 N C 0.467 175.981 175.510 0.006 0.000 1.102 40 N CA 1.117 54.170 53.050 0.006 0.000 0.697 40 N CB -2.568 35.921 38.487 0.003 0.000 1.028 40 N HN 1.034 nan 8.380 nan 0.000 0.554 41 E N -3.211 116.995 120.200 0.011 0.000 2.186 41 E HA -0.310 4.036 4.350 -0.007 0.000 0.219 41 E C 0.837 177.441 176.600 0.008 0.000 1.380 41 E CA 0.976 57.384 56.400 0.014 0.000 0.712 41 E CB -2.128 27.583 29.700 0.019 0.000 1.120 41 E HN 1.624 nan 8.360 nan 0.000 0.354 42 N N -0.057 118.645 118.700 0.002 0.000 2.466 42 N HA 0.205 4.941 4.740 -0.007 0.000 0.272 42 N C -0.166 175.340 175.510 -0.007 0.000 1.455 42 N CA -0.247 52.802 53.050 -0.002 0.000 0.875 42 N CB 0.023 38.508 38.487 -0.002 0.000 1.372 42 N HN 0.168 nan 8.380 nan 0.000 0.492 43 C N 2.350 121.645 119.300 -0.008 0.000 2.633 43 C HA 0.500 4.956 4.460 -0.007 0.000 0.415 43 C C 1.625 176.603 174.990 -0.020 0.000 1.393 43 C CA -0.532 58.477 59.018 -0.015 0.000 1.700 43 C CB -1.064 26.665 27.740 -0.018 0.000 2.541 43 C HN 0.758 nan 8.230 nan 0.000 0.603 44 S N 3.953 119.641 115.700 -0.021 0.000 2.584 44 S HA 0.521 4.987 4.470 -0.007 0.000 0.270 44 S C -0.526 174.053 174.600 -0.034 0.000 1.346 44 S CA -0.189 57.997 58.200 -0.024 0.000 1.018 44 S CB 0.339 63.527 63.200 -0.020 0.000 0.899 44 S HN 0.543 nan 8.310 nan 0.000 0.542 45 I N 3.110 123.657 120.570 -0.038 0.000 2.493 45 I HA 0.384 4.550 4.170 -0.007 0.000 0.279 45 I C -0.162 175.928 176.117 -0.044 0.000 1.045 45 I CA -0.532 60.736 61.300 -0.053 0.000 1.106 45 I CB 0.581 38.542 38.000 -0.066 0.000 1.216 45 I HN 0.762 nan 8.210 nan 0.000 0.459 46 V N 2.571 122.460 119.914 -0.042 0.000 3.158 46 V HA 0.728 4.843 4.120 -0.007 0.000 0.311 46 V C 1.329 177.403 176.094 -0.033 0.000 1.181 46 V CA -0.488 61.794 62.300 -0.031 0.000 1.054 46 V CB 1.217 33.026 31.823 -0.022 0.000 1.085 46 V HN 0.600 nan 8.190 nan 0.000 0.446 47 R N 0.076 120.563 120.500 -0.022 0.000 2.113 47 R HA -0.088 4.248 4.340 -0.007 0.000 0.244 47 R C 1.750 178.038 176.300 -0.019 0.000 1.142 47 R CA 2.660 58.749 56.100 -0.018 0.000 0.953 47 R CB -1.655 28.640 30.300 -0.008 0.000 0.860 47 R HN 0.862 nan 8.270 nan 0.000 0.438 48 I N 1.299 121.859 120.570 -0.017 0.000 2.361 48 I HA -0.218 3.948 4.170 -0.007 0.000 0.251 48 I C 1.459 177.563 176.117 -0.021 0.000 1.133 48 I CA 1.920 63.211 61.300 -0.016 0.000 1.413 48 I CB -0.242 37.751 38.000 -0.013 0.000 1.073 48 I HN 0.677 nan 8.210 nan 0.000 0.424 49 N N 0.423 119.105 118.700 -0.029 0.000 2.197 49 N HA -0.008 4.728 4.740 -0.007 0.000 0.228 49 N C 1.358 176.835 175.510 -0.055 0.000 1.212 49 N CA -0.448 52.581 53.050 -0.036 0.000 0.883 49 N CB -0.284 38.184 38.487 -0.032 0.000 1.107 49 N HN 0.242 nan 8.380 nan 0.000 0.519 50 R N -0.056 120.404 120.500 -0.067 0.000 2.249 50 R HA -0.024 4.312 4.340 -0.007 0.000 0.230 50 R C 0.076 176.292 176.300 -0.140 0.000 1.121 50 R CA 1.523 57.556 56.100 -0.112 0.000 0.997 50 R CB -0.655 29.575 30.300 -0.117 0.000 0.867 50 R HN 0.258 nan 8.270 nan 0.000 0.465 51 N N -0.041 118.609 118.700 -0.084 0.000 2.299 51 N HA 0.101 4.837 4.740 -0.007 0.000 0.187 51 N C 1.268 176.748 175.510 -0.050 0.000 1.099 51 N CA -0.184 52.829 53.050 -0.061 0.000 0.867 51 N CB 0.264 38.739 38.487 -0.019 0.000 0.974 51 N HN 0.161 nan 8.380 nan 0.000 0.477 52 R N -0.173 120.295 120.500 -0.053 0.000 2.096 52 R HA 0.060 4.396 4.340 -0.007 0.000 0.235 52 R C -0.053 176.219 176.300 -0.047 0.000 1.127 52 R CA 0.863 56.939 56.100 -0.041 0.000 0.968 52 R CB -0.024 30.255 30.300 -0.035 0.000 0.861 52 R HN 0.191 nan 8.270 nan 0.000 0.440 53 C N 0.265 119.526 119.300 -0.065 0.000 2.407 53 C HA 0.275 4.731 4.460 -0.007 0.000 0.328 53 C C 1.066 175.997 174.990 -0.098 0.000 1.137 53 C CA -0.960 58.019 59.018 -0.064 0.000 1.390 53 C CB 1.064 28.779 27.740 -0.041 0.000 1.989 53 C HN 0.527 nan 8.230 nan 0.000 0.432 54 Q N 1.966 121.678 119.800 -0.147 0.000 2.020 54 Q HA -0.165 4.171 4.340 -0.007 0.000 0.202 54 Q C 2.461 178.355 176.000 -0.176 0.000 0.982 54 Q CA 2.374 58.023 55.803 -0.257 0.000 0.838 54 Q CB -0.045 28.280 28.738 -0.687 0.000 0.899 54 Q HN 0.963 nan 8.270 nan 0.000 0.423 55 Q N 0.438 120.178 119.800 -0.100 0.000 2.096 55 Q HA -0.245 4.091 4.340 -0.007 0.000 0.208 55 Q C 2.197 178.317 176.000 0.200 0.000 0.993 55 Q CA 2.063 57.978 55.803 0.188 0.000 0.862 55 Q CB -1.580 27.250 28.738 0.153 0.000 0.915 55 Q HN 0.526 nan 8.270 nan 0.000 0.416 56 C N -0.574 118.774 119.300 0.080 0.000 2.473 56 C HA -0.026 4.429 4.460 -0.007 0.000 0.279 56 C C 2.789 177.809 174.990 0.049 0.000 1.250 56 C CA 0.931 59.979 59.018 0.049 0.000 1.713 56 C CB -0.800 26.941 27.740 0.001 0.000 2.066 56 C HN 0.841 nan 8.230 nan 0.000 0.474 57 R N -0.237 120.250 120.500 -0.021 0.000 2.112 57 R HA -0.232 4.104 4.340 -0.007 0.000 0.242 57 R C 2.147 178.500 176.300 0.089 0.000 1.137 57 R CA 2.323 58.344 56.100 -0.132 0.000 0.944 57 R CB -0.707 29.286 30.300 -0.512 0.000 0.857 57 R HN 0.541 nan 8.270 nan 0.000 0.435 58 F N 1.704 121.785 119.950 0.219 0.000 2.134 58 F HA -0.159 4.362 4.527 -0.010 0.000 0.299 58 F C 2.223 178.194 175.800 0.284 0.000 1.097 58 F CA 1.797 60.103 58.000 0.510 0.000 1.264 58 F CB -0.455 38.993 39.000 0.747 0.000 1.001 58 F HN -0.053 nan 8.300 nan 0.000 0.479 59 K N 0.213 120.681 120.400 0.114 0.000 2.152 59 K HA -0.259 4.056 4.320 -0.007 0.000 0.206 59 K C 2.182 178.746 176.600 -0.059 0.000 1.048 59 K CA 1.613 57.858 56.287 -0.069 0.000 0.933 59 K CB -0.166 32.340 32.500 0.010 0.000 0.721 59 K HN 0.119 nan 8.250 nan 0.000 0.447 60 K N 0.226 120.623 120.400 -0.006 0.000 2.217 60 K HA -0.025 4.291 4.320 -0.007 0.000 0.202 60 K C 1.694 178.275 176.600 -0.032 0.000 1.051 60 K CA 1.161 57.433 56.287 -0.025 0.000 0.952 60 K CB -0.259 32.223 32.500 -0.030 0.000 0.736 60 K HN 0.201 nan 8.250 nan 0.000 0.453 61 C N 0.172 119.483 119.300 0.019 0.000 2.462 61 C HA -0.006 4.450 4.460 -0.007 0.000 0.278 61 C C 2.360 177.272 174.990 -0.130 0.000 1.253 61 C CA 0.617 59.629 59.018 -0.010 0.000 1.713 61 C CB -0.921 27.005 27.740 0.309 0.000 2.049 61 C HN 0.464 nan 8.230 nan 0.000 0.477 62 L N 0.402 121.566 121.223 -0.099 0.000 2.093 62 L HA -0.119 4.216 4.340 -0.007 0.000 0.208 62 L C 2.717 179.526 176.870 -0.101 0.000 1.085 62 L CA 1.478 56.251 54.840 -0.110 0.000 0.755 62 L CB -0.828 41.122 42.059 -0.183 0.000 0.904 62 L HN 0.332 nan 8.230 nan 0.000 0.435 63 S N 0.091 115.735 115.700 -0.093 0.000 2.383 63 S HA -0.142 4.324 4.470 -0.007 0.000 0.229 63 S C 1.792 176.357 174.600 -0.059 0.000 1.030 63 S CA 1.576 59.736 58.200 -0.066 0.000 1.002 63 S CB -0.202 62.966 63.200 -0.054 0.000 0.829 63 S HN 0.364 nan 8.310 nan 0.000 0.467 64 V N -2.017 117.855 119.914 -0.071 0.000 3.623 64 V HA 0.554 4.670 4.120 -0.007 0.000 0.271 64 V C 1.383 177.434 176.094 -0.071 0.000 1.248 64 V CA 0.784 63.046 62.300 -0.062 0.000 1.156 64 V CB -0.560 31.227 31.823 -0.061 0.000 0.870 64 V HN 0.619 nan 8.190 nan 0.000 0.453 65 G N -0.399 108.346 108.800 -0.092 0.000 2.192 65 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.193 65 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.193 65 G C -0.045 174.769 174.900 -0.143 0.000 0.999 65 G CA -0.010 45.038 45.100 -0.088 0.000 0.659 65 G HN 0.453 nan 8.290 nan 0.000 0.503 66 M N 1.537 120.978 119.600 -0.265 0.000 2.243 66 M HA 0.515 4.991 4.480 -0.007 0.000 0.341 66 M C 0.721 176.859 176.300 -0.271 0.000 1.130 66 M CA 0.991 56.024 55.300 -0.445 0.000 1.162 66 M CB 1.258 33.229 32.600 -1.048 0.000 1.497 66 M HN 0.878 nan 8.290 nan 0.000 0.456 67 S N 1.002 116.684 115.700 -0.030 0.000 2.614 67 S HA 0.280 4.746 4.470 -0.007 0.000 0.280 67 S C 0.034 174.844 174.600 0.350 0.000 1.111 67 S CA -1.201 57.166 58.200 0.279 0.000 0.847 67 S CB 0.961 64.254 63.200 0.155 0.000 1.079 67 S HN 0.898 nan 8.310 nan 0.000 0.452 68 R N 0.787 121.513 120.500 0.376 0.000 2.120 68 R HA 0.020 4.356 4.340 -0.007 0.000 0.234 68 R C 0.085 176.496 176.300 0.185 0.000 1.123 68 R CA 1.585 57.898 56.100 0.356 0.000 0.975 68 R CB -0.798 29.657 30.300 0.258 0.000 0.866 68 R HN 0.655 nan 8.270 nan 0.000 0.446 69 D N 0.665 121.145 120.400 0.135 0.000 2.413 69 D HA 0.114 4.750 4.640 -0.007 0.000 0.237 69 D C 0.474 176.807 176.300 0.054 0.000 1.171 69 D CA 0.569 54.619 54.000 0.083 0.000 0.839 69 D CB 1.039 41.883 40.800 0.072 0.000 0.950 69 D HN 0.507 nan 8.370 nan 0.000 0.499 70 A N -0.018 122.826 122.820 0.039 0.000 2.551 70 A HA 0.184 4.500 4.320 -0.007 0.000 0.252 70 A C 0.883 178.419 177.584 -0.079 0.000 1.199 70 A CA -0.181 51.852 52.037 -0.005 0.000 0.972 70 A CB 0.629 19.617 19.000 -0.020 0.000 1.153 70 A HN 0.043 nan 8.150 nan 0.000 0.559 71 V N 1.272 121.116 119.914 -0.116 0.000 3.061 71 V HA 0.097 4.213 4.120 -0.007 0.000 0.306 71 V C 0.709 176.628 176.094 -0.291 0.000 1.118 71 V CA 0.645 62.760 62.300 -0.308 0.000 1.231 71 V CB 0.476 32.069 31.823 -0.383 0.000 0.956 71 V HN 0.591 nan 8.190 nan 0.000 0.499 72 R N 2.097 122.366 120.500 -0.385 0.000 2.740 72 R HA 0.442 4.778 4.340 -0.007 0.000 0.273 72 R C -1.177 174.903 176.300 -0.367 0.000 0.998 72 R CA -0.614 55.379 56.100 -0.178 0.000 0.900 72 R CB 1.490 31.915 30.300 0.209 0.000 1.223 72 R HN 0.586 nan 8.270 nan 0.000 0.466 73 F N 0.665 120.653 119.950 0.064 0.000 2.764 73 F HA 0.391 4.914 4.527 -0.007 0.000 0.310 73 F C 0.502 176.316 175.800 0.024 0.000 1.124 73 F CA -0.206 57.816 58.000 0.037 0.000 1.252 73 F CB 2.114 41.128 39.000 0.023 0.000 1.010 73 F HN 0.741 nan 8.300 nan 0.000 0.518 74 G N 1.367 110.257 108.800 0.150 0.000 2.864 74 G HA2 0.383 4.339 3.960 -0.007 0.000 0.223 74 G HA3 0.383 4.339 3.960 -0.007 0.000 0.223 74 G C -1.083 173.830 174.900 0.022 0.000 3.561 74 G CA -0.747 44.404 45.100 0.086 0.000 0.548 74 G HN -0.050 nan 8.290 nan 0.000 0.377 75 R N 0.000 120.488 120.500 -0.020 0.000 2.786 75 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 75 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 75 R CB 0.000 30.239 30.300 -0.102 0.000 0.687 75 R HN 0.000 nan 8.270 nan 0.000 0.535