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 1yhb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYVDLGNE FPVLVKITLD DATA SEQUENCE EGQPAYAPGL YTVHLSSFKV GQFGSLMIDR LRLVPAK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 I N 1.551 122.165 120.570 0.074 0.000 2.474 2 I HA 0.329 4.529 4.170 0.049 0.000 0.287 2 I C 0.577 176.735 176.117 0.069 0.000 1.048 2 I CA -0.205 61.138 61.300 0.072 0.000 1.383 2 I CB 1.194 39.246 38.000 0.087 0.000 1.412 2 I HN 0.534 nan 8.210 nan 0.000 0.531 3 K N 5.615 126.053 120.400 0.064 0.000 2.248 3 K HA 0.523 4.872 4.320 0.049 0.000 0.281 3 K C -1.285 175.366 176.600 0.085 0.000 1.054 3 K CA -0.403 55.925 56.287 0.068 0.000 0.903 3 K CB 1.018 33.551 32.500 0.055 0.000 1.077 3 K HN 0.430 nan 8.250 nan 0.000 0.474 4 V N 3.751 123.728 119.914 0.104 0.000 2.680 4 V HA 0.386 4.536 4.120 0.049 0.000 0.309 4 V C -0.792 175.406 176.094 0.174 0.000 1.052 4 V CA -0.787 61.580 62.300 0.112 0.000 0.908 4 V CB 1.664 33.516 31.823 0.048 0.000 1.001 4 V HN 0.879 nan 8.190 nan 0.000 0.431 5 E N 3.637 123.949 120.200 0.186 0.000 2.246 5 E HA 0.478 4.857 4.350 0.049 0.000 0.266 5 E C -1.547 175.192 176.600 0.233 0.000 0.880 5 E CA -0.688 55.846 56.400 0.223 0.000 0.762 5 E CB 1.623 31.435 29.700 0.186 0.000 1.180 5 E HN 0.540 nan 8.360 nan 0.000 0.416 6 I N 4.915 125.637 120.570 0.253 0.000 2.297 6 I HA 0.223 4.422 4.170 0.049 0.000 0.291 6 I C 0.427 176.667 176.117 0.204 0.000 1.033 6 I CA -0.645 60.778 61.300 0.205 0.000 1.253 6 I CB 0.651 38.784 38.000 0.222 0.000 1.396 6 I HN 0.435 nan 8.210 nan 0.000 0.476 7 K N 7.701 128.226 120.400 0.209 0.000 2.180 7 K HA 0.205 4.554 4.320 0.049 0.000 0.251 7 K C -1.505 175.169 176.600 0.123 0.000 1.014 7 K CA -1.493 54.894 56.287 0.167 0.000 0.913 7 K CB 0.513 33.138 32.500 0.208 0.000 1.008 7 K HN 0.192 nan 8.250 nan 0.000 0.490 8 P HA -0.110 nan 4.420 nan 0.000 0.222 8 P C 0.879 178.215 177.300 0.061 0.000 1.147 8 P CA 1.149 64.291 63.100 0.069 0.000 0.790 8 P CB 0.241 31.972 31.700 0.050 0.000 0.780 9 S N -1.890 113.851 115.700 0.069 0.000 2.603 9 S HA 0.007 4.507 4.470 0.049 0.000 0.220 9 S C 1.491 176.124 174.600 0.055 0.000 0.967 9 S CA 0.328 58.562 58.200 0.056 0.000 0.920 9 S CB -0.623 62.613 63.200 0.061 0.000 0.773 9 S HN 0.209 nan 8.310 nan 0.000 0.529 10 Q N 0.026 119.869 119.800 0.072 0.000 2.247 10 Q HA 0.449 4.819 4.340 0.049 0.000 0.211 10 Q C 1.826 177.867 176.000 0.068 0.000 0.861 10 Q CA 0.282 56.124 55.803 0.064 0.000 0.949 10 Q CB 0.208 28.992 28.738 0.076 0.000 1.115 10 Q HN 0.677 nan 8.270 nan 0.000 0.507 11 A N 0.417 123.274 122.820 0.062 0.000 2.194 11 A HA -0.150 4.199 4.320 0.049 0.000 0.220 11 A C 1.090 178.686 177.584 0.019 0.000 1.162 11 A CA 1.253 53.325 52.037 0.058 0.000 0.674 11 A CB 0.097 19.121 19.000 0.041 0.000 0.789 11 A HN 0.182 nan 8.150 nan 0.000 0.470 12 Q N -1.575 118.216 119.800 -0.015 0.000 2.445 12 Q HA 0.624 4.993 4.340 0.049 0.000 0.281 12 Q C -0.941 175.040 176.000 -0.032 0.000 1.101 12 Q CA -0.722 55.013 55.803 -0.113 0.000 0.833 12 Q CB 1.841 30.459 28.738 -0.200 0.000 1.416 12 Q HN 0.360 nan 8.270 nan 0.000 0.451 13 F N -1.519 118.430 119.950 -0.002 0.000 2.572 13 F HA 0.848 5.405 4.527 0.050 0.000 0.342 13 F C -0.100 175.698 175.800 -0.005 0.000 1.064 13 F CA -0.893 57.104 58.000 -0.005 0.000 1.008 13 F CB 0.616 39.608 39.000 -0.014 0.000 1.303 13 F HN 0.355 nan 8.300 nan 0.000 0.492 14 T N -1.894 112.888 114.554 0.380 0.000 2.924 14 T HA 0.716 5.095 4.350 0.049 0.000 0.291 14 T C -0.844 174.046 174.700 0.316 0.000 1.045 14 T CA -0.742 61.514 62.100 0.260 0.000 1.015 14 T CB 1.485 70.424 68.868 0.118 0.000 1.103 14 T HN 0.752 nan 8.240 nan 0.000 0.496 15 T N 1.690 116.377 114.554 0.222 0.000 2.841 15 T HA 0.650 5.030 4.350 0.049 0.000 0.283 15 T C -0.395 174.354 174.700 0.082 0.000 1.000 15 T CA -0.835 61.348 62.100 0.137 0.000 0.977 15 T CB 1.349 70.299 68.868 0.136 0.000 0.979 15 T HN 0.845 nan 8.240 nan 0.000 0.446 16 R N 1.529 122.071 120.500 0.070 0.000 2.562 16 R HA 0.769 5.138 4.340 0.049 0.000 0.298 16 R C -0.439 175.903 176.300 0.068 0.000 0.961 16 R CA -0.502 55.644 56.100 0.077 0.000 0.881 16 R CB 1.178 31.538 30.300 0.101 0.000 1.159 16 R HN 0.755 nan 8.270 nan 0.000 0.450 17 S N 1.669 117.352 115.700 -0.028 0.000 2.806 17 S HA 0.989 5.489 4.470 0.049 0.000 0.306 17 S C -0.183 174.071 174.600 -0.577 0.000 1.167 17 S CA -0.383 57.644 58.200 -0.290 0.000 0.847 17 S CB 1.924 64.981 63.200 -0.238 0.000 1.216 17 S HN 1.074 nan 8.310 nan 0.000 0.532 18 G N -1.004 107.120 108.800 -1.127 0.000 2.333 18 G HA2 0.447 4.436 3.960 0.049 0.000 0.288 18 G HA3 0.447 4.436 3.960 0.049 0.000 0.288 18 G C -2.159 172.269 174.900 -0.786 0.000 1.286 18 G CA -0.057 44.521 45.100 -0.869 0.000 0.865 18 G HN 1.468 nan 8.290 nan 0.000 0.506 19 V N 1.427 121.210 119.914 -0.219 0.000 2.482 19 V HA 0.600 4.750 4.120 0.049 0.000 0.295 19 V C 0.861 177.055 176.094 0.167 0.000 1.026 19 V CA -0.204 62.093 62.300 -0.005 0.000 0.856 19 V CB 0.925 32.732 31.823 -0.027 0.000 1.001 19 V HN 1.574 nan 8.190 nan 0.000 0.424 20 S N 6.170 122.008 115.700 0.230 0.000 2.550 20 S HA 0.032 4.532 4.470 0.049 0.000 0.285 20 S C 1.661 176.306 174.600 0.075 0.000 1.326 20 S CA 0.101 58.387 58.200 0.144 0.000 1.037 20 S CB 0.621 63.884 63.200 0.104 0.000 0.838 20 S HN 0.817 nan 8.310 nan 0.000 0.519 21 R N 1.391 121.922 120.500 0.052 0.000 2.113 21 R HA -0.129 4.240 4.340 0.049 0.000 0.244 21 R C 0.770 177.084 176.300 0.024 0.000 1.142 21 R CA 1.189 57.308 56.100 0.032 0.000 0.953 21 R CB -1.338 28.974 30.300 0.020 0.000 0.860 21 R HN 0.722 nan 8.270 nan 0.000 0.438 22 Q N 1.563 121.376 119.800 0.021 0.000 2.835 22 Q HA 0.191 4.561 4.340 0.049 0.000 0.235 22 Q C 0.170 176.182 176.000 0.020 0.000 1.313 22 Q CA 0.219 56.032 55.803 0.016 0.000 1.053 22 Q CB 0.011 28.756 28.738 0.011 0.000 1.443 22 Q HN 0.630 nan 8.270 nan 0.000 0.576 23 G N 2.822 111.634 108.800 0.020 0.000 2.397 23 G HA2 -0.290 3.700 3.960 0.049 0.000 0.312 23 G HA3 -0.290 3.700 3.960 0.049 0.000 0.312 23 G C 0.162 175.075 174.900 0.022 0.000 0.970 23 G CA 0.787 45.898 45.100 0.018 0.000 0.770 23 G HN 0.300 nan 8.290 nan 0.000 0.513 24 K N 0.490 120.912 120.400 0.037 0.000 2.185 24 K HA 0.450 4.799 4.320 0.049 0.000 0.269 24 K C -2.262 174.374 176.600 0.061 0.000 0.987 24 K CA -2.501 53.809 56.287 0.039 0.000 0.865 24 K CB 1.652 34.175 32.500 0.039 0.000 1.090 24 K HN 0.004 nan 8.250 nan 0.000 0.450 25 P HA 0.107 nan 4.420 nan 0.000 0.271 25 P C -1.053 176.289 177.300 0.070 0.000 1.244 25 P CA 0.008 63.097 63.100 -0.020 0.000 0.793 25 P CB 0.218 31.878 31.700 -0.066 0.000 0.984 26 Y N -3.183 117.106 120.300 -0.017 0.000 2.624 26 Y HA 0.734 5.318 4.550 0.057 0.000 0.334 26 Y C -1.328 174.557 175.900 -0.025 0.000 1.155 26 Y CA -1.174 56.912 58.100 -0.023 0.000 1.046 26 Y CB 0.736 39.182 38.460 -0.023 0.000 1.316 26 Y HN 0.291 nan 8.280 nan 0.000 0.457 27 S N 2.805 118.598 115.700 0.154 0.000 2.720 27 S HA 0.678 5.177 4.470 0.049 0.000 0.278 27 S C -1.838 172.831 174.600 0.115 0.000 1.172 27 S CA -0.642 57.595 58.200 0.061 0.000 1.019 27 S CB 0.272 63.458 63.200 -0.023 0.000 1.049 27 S HN 0.760 nan 8.310 nan 0.000 0.483 28 L N 4.722 126.030 121.223 0.142 0.000 2.282 28 L HA 0.548 4.917 4.340 0.049 0.000 0.288 28 L C 0.016 176.861 176.870 -0.042 0.000 1.033 28 L CA -0.720 54.145 54.840 0.041 0.000 0.807 28 L CB 1.374 43.468 42.059 0.059 0.000 1.209 28 L HN 0.630 nan 8.230 nan 0.000 0.423 29 N N 2.674 121.277 118.700 -0.161 0.000 2.426 29 N HA 0.310 5.079 4.740 0.049 0.000 0.275 29 N C -1.085 174.348 175.510 -0.129 0.000 1.019 29 N CA -0.598 52.285 53.050 -0.279 0.000 0.941 29 N CB 1.281 39.300 38.487 -0.780 0.000 1.123 29 N HN 0.576 nan 8.380 nan 0.000 0.486 30 E N 1.668 121.872 120.200 0.007 0.000 2.187 30 E HA 0.217 4.596 4.350 0.049 0.000 0.268 30 E C -0.995 175.673 176.600 0.113 0.000 0.896 30 E CA -0.619 55.806 56.400 0.042 0.000 0.766 30 E CB 2.362 32.086 29.700 0.040 0.000 1.142 30 E HN 0.447 nan 8.360 nan 0.000 0.408 31 Q N 3.071 122.924 119.800 0.088 0.000 2.387 31 Q HA 0.497 4.866 4.340 0.049 0.000 0.273 31 Q C -1.346 174.673 176.000 0.032 0.000 1.089 31 Q CA -0.762 55.103 55.803 0.103 0.000 0.824 31 Q CB 1.486 30.322 28.738 0.164 0.000 1.367 31 Q HN 0.512 nan 8.270 nan 0.000 0.443 32 L N 1.849 123.073 121.223 0.001 0.000 2.344 32 L HA 0.694 5.064 4.340 0.049 0.000 0.272 32 L C -0.176 176.634 176.870 -0.101 0.000 1.035 32 L CA -0.821 53.974 54.840 -0.074 0.000 0.807 32 L CB 1.380 43.377 42.059 -0.104 0.000 1.237 32 L HN 0.878 nan 8.230 nan 0.000 0.442 33 C N -0.931 118.254 119.300 -0.192 0.000 3.316 33 C HA 0.608 5.097 4.460 0.049 0.000 0.360 33 C C -1.300 173.455 174.990 -0.390 0.000 1.560 33 C CA -1.147 57.762 59.018 -0.181 0.000 1.229 33 C CB 1.419 29.102 27.740 -0.095 0.000 1.823 33 C HN 0.613 nan 8.230 nan 0.000 0.440 34 Y N 0.465 120.780 120.300 0.024 0.000 2.328 34 Y HA 0.634 5.215 4.550 0.051 0.000 0.333 34 Y C 0.042 175.963 175.900 0.036 0.000 0.958 34 Y CA -0.575 57.547 58.100 0.035 0.000 1.167 34 Y CB 1.869 40.359 38.460 0.050 0.000 1.151 34 Y HN 0.620 nan 8.280 nan 0.000 0.470 35 V N 3.500 123.520 119.914 0.177 0.000 2.398 35 V HA 0.165 4.315 4.120 0.049 0.000 0.286 35 V C -0.344 175.831 176.094 0.135 0.000 1.026 35 V CA -0.931 61.441 62.300 0.121 0.000 0.868 35 V CB 1.548 33.409 31.823 0.063 0.000 0.982 35 V HN 0.613 nan 8.190 nan 0.000 0.443 36 D N 4.587 125.053 120.400 0.110 0.000 2.338 36 D HA 0.188 4.857 4.640 0.049 0.000 0.255 36 D C 0.336 176.676 176.300 0.067 0.000 1.237 36 D CA 0.155 54.207 54.000 0.088 0.000 0.883 36 D CB 0.948 41.788 40.800 0.067 0.000 1.087 36 D HN 0.473 nan 8.370 nan 0.000 0.485 37 L N 3.378 124.641 121.223 0.066 0.000 2.928 37 L HA 0.281 4.650 4.340 0.049 0.000 0.246 37 L C 1.673 178.564 176.870 0.035 0.000 1.239 37 L CA -0.005 54.865 54.840 0.051 0.000 1.035 37 L CB 0.047 42.139 42.059 0.055 0.000 1.360 37 L HN 0.766 nan 8.230 nan 0.000 0.529 38 G N -0.440 108.375 108.800 0.025 0.000 2.205 38 G HA2 -0.289 3.700 3.960 0.049 0.000 0.261 38 G HA3 -0.289 3.700 3.960 0.049 0.000 0.261 38 G C 0.473 175.371 174.900 -0.004 0.000 0.980 38 G CA 0.135 45.239 45.100 0.006 0.000 0.632 38 G HN 0.446 nan 8.290 nan 0.000 0.533 39 N N 0.500 119.206 118.700 0.010 0.000 2.263 39 N HA 0.211 4.981 4.740 0.049 0.000 0.239 39 N C 1.305 176.785 175.510 -0.049 0.000 1.317 39 N CA 0.444 53.495 53.050 0.003 0.000 0.909 39 N CB 0.175 38.688 38.487 0.044 0.000 1.171 39 N HN 0.407 nan 8.380 nan 0.000 0.492 40 E N -0.800 119.347 120.200 -0.089 0.000 2.160 40 E HA -0.075 4.305 4.350 0.049 0.000 0.195 40 E C -0.368 175.893 176.600 -0.566 0.000 0.991 40 E CA 1.351 57.577 56.400 -0.291 0.000 0.810 40 E CB 0.043 29.591 29.700 -0.253 0.000 0.742 40 E HN 0.322 nan 8.360 nan 0.000 0.466 41 F N -1.044 118.907 119.950 0.003 0.000 2.588 41 F HA 0.346 4.901 4.527 0.047 0.000 0.314 41 F C -2.240 173.572 175.800 0.019 0.000 1.069 41 F CA -3.126 54.870 58.000 -0.007 0.000 0.931 41 F CB 1.308 40.301 39.000 -0.012 0.000 1.260 41 F HN -0.305 nan 8.300 nan 0.000 0.465 42 P HA 0.097 nan 4.420 nan 0.000 0.267 42 P C -0.807 176.683 177.300 0.317 0.000 1.200 42 P CA -0.070 63.157 63.100 0.213 0.000 0.772 42 P CB 0.766 32.572 31.700 0.175 0.000 0.855 43 V N 4.391 124.471 119.914 0.276 0.000 2.567 43 V HA 0.197 4.346 4.120 0.049 0.000 0.289 43 V C -0.036 176.159 176.094 0.170 0.000 1.049 43 V CA -0.840 61.595 62.300 0.225 0.000 0.969 43 V CB 1.211 33.108 31.823 0.124 0.000 0.995 43 V HN 0.345 nan 8.190 nan 0.000 0.471 44 L N 7.398 128.645 121.223 0.039 0.000 2.418 44 L HA 0.395 4.764 4.340 0.049 0.000 0.274 44 L C -0.314 176.472 176.870 -0.139 0.000 1.135 44 L CA 0.903 55.598 54.840 -0.241 0.000 0.870 44 L CB 0.929 42.855 42.059 -0.222 0.000 1.154 44 L HN 0.467 nan 8.230 nan 0.000 0.462 45 V N 5.503 125.316 119.914 -0.169 0.000 2.680 45 V HA 0.418 4.567 4.120 0.049 0.000 0.309 45 V C -0.179 175.853 176.094 -0.104 0.000 1.052 45 V CA -0.989 61.252 62.300 -0.098 0.000 0.908 45 V CB 1.937 33.721 31.823 -0.066 0.000 1.001 45 V HN 0.722 nan 8.190 nan 0.000 0.431 46 K N 5.342 125.701 120.400 -0.068 0.000 2.201 46 K HA 0.632 4.982 4.320 0.049 0.000 0.278 46 K C -0.652 175.922 176.600 -0.042 0.000 1.027 46 K CA -0.489 55.767 56.287 -0.051 0.000 0.909 46 K CB 1.011 33.491 32.500 -0.033 0.000 1.062 46 K HN 0.764 nan 8.250 nan 0.000 0.465 47 I N 1.195 121.747 120.570 -0.031 0.000 2.406 47 I HA 0.331 4.531 4.170 0.049 0.000 0.290 47 I C -0.755 175.359 176.117 -0.005 0.000 0.999 47 I CA -0.630 60.656 61.300 -0.024 0.000 1.124 47 I CB 2.070 40.051 38.000 -0.032 0.000 1.289 47 I HN 0.388 nan 8.210 nan 0.000 0.441 48 T N 7.336 121.878 114.554 -0.020 0.000 2.761 48 T HA 0.332 4.711 4.350 0.049 0.000 0.296 48 T C 0.239 174.919 174.700 -0.034 0.000 0.934 48 T CA -0.302 61.778 62.100 -0.032 0.000 1.091 48 T CB 0.552 69.394 68.868 -0.043 0.000 0.896 48 T HN 0.305 nan 8.240 nan 0.000 0.515 49 L N 3.511 124.695 121.223 -0.065 0.000 2.473 49 L HA 0.223 4.592 4.340 0.049 0.000 0.268 49 L C 0.946 177.749 176.870 -0.112 0.000 1.215 49 L CA 0.155 54.935 54.840 -0.100 0.000 0.823 49 L CB 0.225 42.152 42.059 -0.220 0.000 1.099 49 L HN 0.613 nan 8.230 nan 0.000 0.483 50 D N 1.063 121.397 120.400 -0.109 0.000 2.329 50 D HA 0.033 4.702 4.640 0.049 0.000 0.246 50 D C 0.040 176.271 176.300 -0.116 0.000 1.111 50 D CA -0.498 53.446 54.000 -0.093 0.000 0.941 50 D CB 0.756 41.516 40.800 -0.066 0.000 1.169 50 D HN 0.375 nan 8.370 nan 0.000 0.441 51 E N 0.108 120.257 120.200 -0.085 0.000 2.606 51 E HA 0.057 4.436 4.350 0.049 0.000 0.248 51 E C 0.831 177.383 176.600 -0.078 0.000 1.005 51 E CA 0.456 56.809 56.400 -0.078 0.000 0.946 51 E CB 0.315 29.986 29.700 -0.048 0.000 0.928 51 E HN 0.770 nan 8.360 nan 0.000 0.494 52 G N 4.059 112.804 108.800 -0.091 0.000 2.176 52 G HA2 -0.295 3.694 3.960 0.049 0.000 0.253 52 G HA3 -0.295 3.694 3.960 0.049 0.000 0.253 52 G C 0.300 175.145 174.900 -0.092 0.000 0.979 52 G CA 0.199 45.254 45.100 -0.076 0.000 0.641 52 G HN 0.550 nan 8.290 nan 0.000 0.530 53 Q N 1.207 120.925 119.800 -0.136 0.000 2.256 53 Q HA 0.429 4.798 4.340 0.049 0.000 0.254 53 Q C -1.976 173.912 176.000 -0.187 0.000 0.916 53 Q CA -1.599 54.101 55.803 -0.171 0.000 0.932 53 Q CB 1.974 30.579 28.738 -0.220 0.000 1.207 53 Q HN 0.344 nan 8.270 nan 0.000 0.426 54 P HA 0.143 nan 4.420 nan 0.000 0.276 54 P C -1.076 176.166 177.300 -0.097 0.000 1.252 54 P CA -0.323 62.767 63.100 -0.017 0.000 0.802 54 P CB 0.730 32.435 31.700 0.008 0.000 1.035 55 A N 1.770 124.671 122.820 0.135 0.000 2.483 55 A HA 0.133 4.482 4.320 0.049 0.000 0.238 55 A C -0.297 177.256 177.584 -0.051 0.000 1.070 55 A CA -0.041 52.046 52.037 0.084 0.000 0.770 55 A CB -0.773 18.365 19.000 0.230 0.000 1.008 55 A HN 0.445 nan 8.150 nan 0.000 0.497 56 Y N 0.792 121.105 120.300 0.021 0.000 2.526 56 Y HA 0.314 4.893 4.550 0.047 0.000 0.330 56 Y C 1.159 177.116 175.900 0.096 0.000 1.156 56 Y CA 0.870 58.964 58.100 -0.010 0.000 1.419 56 Y CB 0.403 38.693 38.460 -0.284 0.000 1.250 56 Y HN 0.803 nan 8.280 nan 0.000 0.540 57 A N 6.133 129.154 122.820 0.336 0.000 2.407 57 A HA 0.355 4.704 4.320 0.049 0.000 0.248 57 A C -2.324 175.446 177.584 0.309 0.000 1.082 57 A CA -1.605 50.587 52.037 0.259 0.000 0.785 57 A CB -0.441 18.676 19.000 0.195 0.000 1.020 57 A HN 0.555 nan 8.150 nan 0.000 0.489 58 P HA 0.271 nan 4.420 nan 0.000 0.263 58 P C 0.572 177.964 177.300 0.154 0.000 1.162 58 P CA 1.837 65.045 63.100 0.181 0.000 0.758 58 P CB 0.251 32.017 31.700 0.111 0.000 0.773 59 G N 1.403 110.294 108.800 0.151 0.000 2.362 59 G HA2 0.158 4.148 3.960 0.049 0.000 0.288 59 G HA3 0.158 4.148 3.960 0.049 0.000 0.288 59 G C -1.993 172.902 174.900 -0.008 0.000 1.305 59 G CA -0.975 44.127 45.100 0.004 0.000 0.910 59 G HN 0.451 nan 8.290 nan 0.000 0.518 60 L N 0.630 121.739 121.223 -0.190 0.000 2.282 60 L HA 0.663 5.032 4.340 0.049 0.000 0.288 60 L C -0.753 175.907 176.870 -0.350 0.000 1.033 60 L CA -0.727 54.036 54.840 -0.128 0.000 0.807 60 L CB 1.190 43.209 42.059 -0.067 0.000 1.209 60 L HN 0.560 nan 8.230 nan 0.000 0.423 61 Y N 0.872 121.165 120.300 -0.012 0.000 2.602 61 Y HA 0.550 5.130 4.550 0.051 0.000 0.342 61 Y C 0.481 176.371 175.900 -0.016 0.000 1.029 61 Y CA -0.628 57.453 58.100 -0.031 0.000 1.080 61 Y CB 2.306 40.700 38.460 -0.110 0.000 1.284 61 Y HN 0.405 nan 8.280 nan 0.000 0.485 62 T N -0.173 114.482 114.554 0.168 0.000 2.905 62 T HA 0.632 5.011 4.350 0.049 0.000 0.283 62 T C -1.323 173.447 174.700 0.117 0.000 1.031 62 T CA -0.591 61.582 62.100 0.121 0.000 1.002 62 T CB 0.927 69.853 68.868 0.096 0.000 1.200 62 T HN 0.334 nan 8.240 nan 0.000 0.560 63 V N 2.940 122.920 119.914 0.110 0.000 2.461 63 V HA 0.282 4.431 4.120 0.049 0.000 0.275 63 V C 0.515 176.709 176.094 0.166 0.000 1.047 63 V CA -0.636 61.725 62.300 0.101 0.000 0.955 63 V CB 0.729 32.619 31.823 0.111 0.000 0.988 63 V HN 0.804 nan 8.190 nan 0.000 0.471 64 H N 3.872 122.965 119.070 0.039 0.000 2.652 64 H HA 0.117 4.703 4.556 0.049 0.000 0.349 64 H C 0.856 176.246 175.328 0.104 0.000 1.099 64 H CA -0.706 55.384 56.048 0.070 0.000 1.417 64 H CB 1.635 31.425 29.762 0.046 0.000 1.457 64 H HN 0.605 nan 8.280 nan 0.000 0.568 65 L N 4.178 125.208 121.223 -0.323 0.000 2.081 65 L HA -0.233 4.136 4.340 0.049 0.000 0.212 65 L C 2.448 179.284 176.870 -0.056 0.000 1.080 65 L CA 2.193 56.997 54.840 -0.061 0.000 0.754 65 L CB -0.750 41.205 42.059 -0.174 0.000 0.893 65 L HN 0.752 nan 8.230 nan 0.000 0.433 66 S N -2.531 112.992 115.700 -0.295 0.000 2.584 66 S HA -0.088 4.412 4.470 0.049 0.000 0.240 66 S C 1.736 176.289 174.600 -0.079 0.000 0.975 66 S CA 0.881 59.057 58.200 -0.038 0.000 0.949 66 S CB -0.723 62.556 63.200 0.131 0.000 0.761 66 S HN 0.494 nan 8.310 nan 0.000 0.536 67 S N 0.819 116.349 115.700 -0.283 0.000 2.515 67 S HA 0.239 4.738 4.470 0.049 0.000 0.231 67 S C 0.003 174.212 174.600 -0.652 0.000 0.987 67 S CA 0.243 58.118 58.200 -0.541 0.000 0.936 67 S CB -0.321 62.334 63.200 -0.907 0.000 0.766 67 S HN 0.618 nan 8.310 nan 0.000 0.528 68 F N 1.960 121.902 119.950 -0.015 0.000 2.458 68 F HA 0.629 5.170 4.527 0.024 0.000 0.330 68 F C 0.179 175.972 175.800 -0.012 0.000 1.082 68 F CA -1.234 56.758 58.000 -0.013 0.000 0.995 68 F CB 1.296 40.283 39.000 -0.021 0.000 1.170 68 F HN -0.117 nan 8.300 nan 0.000 0.478 69 K N -0.759 119.750 120.400 0.181 0.000 2.555 69 K HA 0.736 5.085 4.320 0.049 0.000 0.279 69 K C -2.005 174.646 176.600 0.086 0.000 0.986 69 K CA -1.107 55.241 56.287 0.102 0.000 0.880 69 K CB 1.711 34.243 32.500 0.053 0.000 1.474 69 K HN 0.291 nan 8.250 nan 0.000 0.433 70 V N 2.128 122.075 119.914 0.054 0.000 2.470 70 V HA 0.279 4.428 4.120 0.049 0.000 0.276 70 V C 0.860 176.974 176.094 0.034 0.000 1.040 70 V CA 0.288 62.614 62.300 0.042 0.000 1.008 70 V CB 0.538 32.376 31.823 0.025 0.000 0.990 70 V HN 0.850 nan 8.190 nan 0.000 0.477 71 G N 3.592 112.422 108.800 0.050 0.000 2.616 71 G HA2 0.240 4.229 3.960 0.049 0.000 0.268 71 G HA3 0.240 4.229 3.960 0.049 0.000 0.268 71 G C 0.773 175.665 174.900 -0.013 0.000 1.213 71 G CA -0.016 45.108 45.100 0.040 0.000 0.926 71 G HN 0.860 nan 8.290 nan 0.000 0.523 72 Q N -1.222 118.515 119.800 -0.105 0.000 2.439 72 Q HA -0.020 4.350 4.340 0.049 0.000 0.211 72 Q C 0.746 176.465 176.000 -0.470 0.000 0.978 72 Q CA 1.293 56.921 55.803 -0.292 0.000 0.897 72 Q CB -0.199 28.289 28.738 -0.417 0.000 0.956 72 Q HN 0.433 nan 8.270 nan 0.000 0.483 73 F N 0.121 120.073 119.950 0.003 0.000 2.641 73 F HA 0.420 4.955 4.527 0.014 0.000 0.302 73 F C 1.490 177.291 175.800 0.002 0.000 1.098 73 F CA 0.178 58.179 58.000 0.002 0.000 1.318 73 F CB 0.847 39.848 39.000 0.002 0.000 1.035 73 F HN 0.243 nan 8.300 nan 0.000 0.551 74 G N 0.149 109.008 108.800 0.099 0.000 2.205 74 G HA2 -0.318 3.671 3.960 0.049 0.000 0.261 74 G HA3 -0.318 3.671 3.960 0.049 0.000 0.261 74 G C 0.502 175.446 174.900 0.073 0.000 0.980 74 G CA 0.387 45.529 45.100 0.069 0.000 0.632 74 G HN 0.513 nan 8.290 nan 0.000 0.533 75 S N -0.217 115.544 115.700 0.102 0.000 2.652 75 S HA 0.759 5.258 4.470 0.049 0.000 0.270 75 S C 0.126 174.766 174.600 0.066 0.000 1.243 75 S CA -0.802 57.441 58.200 0.072 0.000 0.999 75 S CB 2.288 65.532 63.200 0.073 0.000 0.973 75 S HN 0.939 nan 8.310 nan 0.000 0.544 76 L N 1.342 122.593 121.223 0.048 0.000 2.410 76 L HA 0.457 4.826 4.340 0.049 0.000 0.273 76 L C -0.309 176.617 176.870 0.095 0.000 1.152 76 L CA 0.635 55.511 54.840 0.060 0.000 0.855 76 L CB -0.002 42.065 42.059 0.014 0.000 1.129 76 L HN 0.761 nan 8.230 nan 0.000 0.463 77 M N 4.782 124.459 119.600 0.128 0.000 2.591 77 M HA 0.455 4.964 4.480 0.049 0.000 0.306 77 M C -0.801 175.604 176.300 0.175 0.000 1.190 77 M CA -0.614 54.766 55.300 0.133 0.000 0.889 77 M CB 2.172 34.828 32.600 0.094 0.000 1.728 77 M HN 0.331 nan 8.290 nan 0.000 0.458 78 I N 1.530 122.178 120.570 0.130 0.000 2.396 78 I HA -0.003 4.196 4.170 0.049 0.000 0.289 78 I C 0.638 176.738 176.117 -0.029 0.000 1.056 78 I CA 0.133 61.440 61.300 0.012 0.000 1.365 78 I CB 0.816 38.793 38.000 -0.038 0.000 1.407 78 I HN 0.752 nan 8.210 nan 0.000 0.509 79 D N 4.954 125.311 120.400 -0.071 0.000 2.113 79 D HA -0.020 4.649 4.640 0.049 0.000 0.206 79 D C 0.553 176.806 176.300 -0.078 0.000 0.979 79 D CA 1.240 55.206 54.000 -0.058 0.000 0.862 79 D CB 0.428 41.199 40.800 -0.048 0.000 1.013 79 D HN 0.385 nan 8.370 nan 0.000 0.455 80 R N -0.185 120.248 120.500 -0.112 0.000 2.548 80 R HA 0.349 4.718 4.340 0.049 0.000 0.280 80 R C -1.533 174.683 176.300 -0.139 0.000 1.061 80 R CA -0.537 55.506 56.100 -0.095 0.000 0.915 80 R CB 1.155 31.417 30.300 -0.063 0.000 1.210 80 R HN 0.078 nan 8.270 nan 0.000 0.442 81 L N 5.653 126.801 121.223 -0.126 0.000 2.433 81 L HA 0.330 4.699 4.340 0.049 0.000 0.284 81 L C -0.426 176.388 176.870 -0.093 0.000 1.120 81 L CA 0.335 55.084 54.840 -0.151 0.000 0.879 81 L CB 0.004 41.987 42.059 -0.126 0.000 1.232 81 L HN 0.596 nan 8.230 nan 0.000 0.454 82 R N 5.289 125.742 120.500 -0.078 0.000 2.294 82 R HA 0.594 4.963 4.340 0.049 0.000 0.319 82 R C -0.883 175.424 176.300 0.013 0.000 0.984 82 R CA -0.638 55.477 56.100 0.025 0.000 0.861 82 R CB 1.594 31.934 30.300 0.065 0.000 1.104 82 R HN 0.526 nan 8.270 nan 0.000 0.451 83 L N 3.311 124.519 121.223 -0.026 0.000 2.334 83 L HA 0.627 4.996 4.340 0.049 0.000 0.276 83 L C -0.111 176.826 176.870 0.111 0.000 1.014 83 L CA -1.275 53.498 54.840 -0.112 0.000 0.815 83 L CB 1.839 43.474 42.059 -0.706 0.000 1.268 83 L HN 0.351 nan 8.230 nan 0.000 0.428 84 V N -0.233 119.796 119.914 0.192 0.000 2.715 84 V HA 0.640 4.789 4.120 0.049 0.000 0.310 84 V C -2.493 173.762 176.094 0.267 0.000 1.054 84 V CA -2.459 59.972 62.300 0.219 0.000 0.928 84 V CB 1.423 33.325 31.823 0.133 0.000 1.007 84 V HN 0.557 nan 8.190 nan 0.000 0.437 85 P HA 0.191 nan 4.420 nan 0.000 0.266 85 P C -0.035 177.233 177.300 -0.052 0.000 1.195 85 P CA 0.471 63.519 63.100 -0.088 0.000 0.768 85 P CB 0.777 32.422 31.700 -0.090 0.000 0.838 86 A N 3.497 126.248 122.820 -0.115 0.000 2.313 86 A HA 0.452 4.801 4.320 0.049 0.000 0.261 86 A C 0.621 178.182 177.584 -0.038 0.000 1.090 86 A CA -0.081 51.926 52.037 -0.050 0.000 0.807 86 A CB -0.075 18.890 19.000 -0.059 0.000 1.055 86 A HN 0.872 nan 8.150 nan 0.000 0.492 87 K N 0.000 120.392 120.400 -0.013 0.000 2.780 87 K HA 0.000 4.349 4.320 0.049 0.000 0.191 87 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 87 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543