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 1xe0_1_H DATA FIRST_RESID 15 DATA SEQUENCE SQNFLFGCEL KADKKEYSFK VXDDXNEHQL SLRTVSLGAS AKDELHVVEA DATA SEQUENCE EGINYEGKTI KIALASLKPS VQPTVSLGGF EITPPVILRL KSGSGPVYVS DATA SEQUENCE GQHLVA 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.597 174.600 -0.006 0.000 1.055 15 S CA 0.000 58.205 58.200 0.009 0.000 1.107 15 S CB 0.000 63.204 63.200 0.007 0.000 0.593 16 Q N 1.222 121.027 119.800 0.008 0.000 2.266 16 Q HA 0.655 4.995 4.340 0.000 0.000 0.261 16 Q C -0.353 175.579 176.000 -0.114 0.000 0.985 16 Q CA -1.056 54.697 55.803 -0.082 0.000 0.873 16 Q CB 1.563 30.267 28.738 -0.057 0.000 1.306 16 Q HN 0.862 nan 8.270 nan 0.000 0.447 17 N N 0.187 118.694 118.700 -0.322 0.000 2.258 17 N HA 0.696 5.437 4.740 0.000 0.000 0.299 17 N C -1.488 173.700 175.510 -0.537 0.000 1.047 17 N CA -0.570 52.350 53.050 -0.217 0.000 0.814 17 N CB 1.398 39.837 38.487 -0.079 0.000 1.413 17 N HN 0.249 nan 8.380 nan 0.000 0.478 18 F N 0.358 120.371 119.950 0.104 0.000 2.588 18 F HA 0.462 4.989 4.527 0.000 0.000 0.314 18 F C 0.147 176.036 175.800 0.148 0.000 1.069 18 F CA -1.211 56.848 58.000 0.098 0.000 0.931 18 F CB 1.434 40.472 39.000 0.063 0.000 1.260 18 F HN 0.188 nan 8.300 nan 0.000 0.465 19 L N 1.938 123.338 121.223 0.295 0.000 2.467 19 L HA 0.190 4.530 4.340 0.000 0.000 0.270 19 L C -0.763 176.299 176.870 0.320 0.000 1.205 19 L CA 0.181 55.160 54.840 0.230 0.000 0.828 19 L CB 0.430 42.568 42.059 0.132 0.000 1.101 19 L HN 0.533 nan 8.230 nan 0.000 0.479 20 F N 0.860 120.882 119.950 0.120 0.000 2.578 20 F HA 0.775 5.302 4.527 0.000 0.000 0.311 20 F C -0.192 175.613 175.800 0.009 0.000 1.094 20 F CA -0.351 57.703 58.000 0.090 0.000 0.923 20 F CB 2.151 41.185 39.000 0.056 0.000 1.230 20 F HN 0.399 nan 8.300 nan 0.000 0.450 21 G N 2.187 110.117 108.800 -1.450 0.000 2.667 21 G HA2 0.572 4.532 3.960 0.000 0.000 0.294 21 G HA3 0.572 4.532 3.960 0.000 0.000 0.294 21 G C -1.958 172.252 174.900 -1.151 0.000 1.467 21 G CA -0.394 44.041 45.100 -1.110 0.000 0.852 21 G HN 1.363 nan 8.290 nan 0.000 0.521 22 C N -0.488 118.368 119.300 -0.740 0.000 3.090 22 C HA 0.902 5.362 4.460 0.000 0.000 0.305 22 C C -0.647 174.181 174.990 -0.269 0.000 1.292 22 C CA -1.046 57.630 59.018 -0.569 0.000 1.482 22 C CB 1.505 28.692 27.740 -0.922 0.000 1.897 22 C HN 0.990 nan 8.230 nan 0.000 0.469 23 E N 0.970 121.031 120.200 -0.232 0.000 2.166 23 E HA 0.750 5.100 4.350 0.000 0.000 0.275 23 E C -1.478 174.977 176.600 -0.241 0.000 0.941 23 E CA -0.526 55.641 56.400 -0.389 0.000 0.784 23 E CB 1.150 30.683 29.700 -0.279 0.000 1.115 23 E HN 0.728 nan 8.360 nan 0.000 0.399 24 L N 4.364 125.415 121.223 -0.287 0.000 2.365 24 L HA 0.609 4.949 4.340 0.000 0.000 0.273 24 L C -0.473 176.320 176.870 -0.128 0.000 1.000 24 L CA -0.783 53.980 54.840 -0.129 0.000 0.819 24 L CB 1.733 43.755 42.059 -0.062 0.000 1.284 24 L HN 0.562 nan 8.230 nan 0.000 0.418 25 K N 0.731 121.097 120.400 -0.056 0.000 2.533 25 K HA 0.685 5.005 4.320 0.000 0.000 0.284 25 K C 0.241 176.841 176.600 -0.000 0.000 1.025 25 K CA -0.650 55.621 56.287 -0.026 0.000 0.900 25 K CB 1.539 34.020 32.500 -0.032 0.000 1.519 25 K HN 0.345 nan 8.250 nan 0.000 0.432 26 A N 0.835 123.661 122.820 0.010 0.000 1.933 26 A HA -0.180 4.140 4.320 0.000 0.000 0.218 26 A C 1.263 178.850 177.584 0.004 0.000 1.175 26 A CA 2.226 54.266 52.037 0.006 0.000 0.628 26 A CB -0.943 18.060 19.000 0.005 0.000 0.814 26 A HN 0.853 nan 8.150 nan 0.000 0.444 27 D N -1.940 118.463 120.400 0.005 0.000 2.319 27 D HA 0.098 4.738 4.640 0.000 0.000 0.230 27 D C 0.484 176.788 176.300 0.007 0.000 1.094 27 D CA 0.326 54.330 54.000 0.005 0.000 0.856 27 D CB 0.218 41.022 40.800 0.007 0.000 0.915 27 D HN 0.143 nan 8.370 nan 0.000 0.517 28 K N 0.958 121.362 120.400 0.006 0.000 2.987 28 K HA 0.134 4.454 4.320 0.000 0.000 0.224 28 K C -0.055 176.555 176.600 0.017 0.000 1.209 28 K CA -0.121 56.174 56.287 0.014 0.000 0.971 28 K CB 0.335 32.844 32.500 0.015 0.000 1.252 28 K HN -0.124 nan 8.250 nan 0.000 0.580 29 K N 0.401 120.811 120.400 0.018 0.000 2.296 29 K HA 0.037 4.357 4.320 0.000 0.000 0.200 29 K C -0.120 176.503 176.600 0.038 0.000 1.048 29 K CA 0.840 57.139 56.287 0.020 0.000 0.966 29 K CB 0.438 32.947 32.500 0.014 0.000 0.754 29 K HN 0.421 nan 8.250 nan 0.000 0.466 30 E N -0.543 119.688 120.200 0.051 0.000 2.312 30 E HA 0.254 4.604 4.350 0.000 0.000 0.267 30 E C -1.639 175.041 176.600 0.133 0.000 0.894 30 E CA -0.937 55.509 56.400 0.076 0.000 0.773 30 E CB 1.966 31.688 29.700 0.037 0.000 1.241 30 E HN -0.044 nan 8.360 nan 0.000 0.432 31 Y N 0.848 121.174 120.300 0.042 0.000 2.346 31 Y HA 0.286 4.836 4.550 0.000 0.000 0.332 31 Y C -1.001 174.959 175.900 0.100 0.000 0.985 31 Y CA -0.601 57.545 58.100 0.078 0.000 1.112 31 Y CB 1.866 40.389 38.460 0.105 0.000 1.170 31 Y HN 0.472 nan 8.280 nan 0.000 0.447 32 S N 7.368 122.760 115.700 -0.514 0.000 2.410 32 S HA 0.360 4.830 4.470 0.000 0.000 0.304 32 S C -1.156 173.234 174.600 -0.349 0.000 1.095 32 S CA -0.435 57.589 58.200 -0.294 0.000 1.089 32 S CB -0.207 62.860 63.200 -0.222 0.000 0.968 32 S HN 0.545 nan 8.310 nan 0.000 0.480 33 F N 6.119 125.988 119.950 -0.135 0.000 2.404 33 F HA 0.550 5.077 4.527 0.000 0.000 0.358 33 F C 0.176 175.930 175.800 -0.075 0.000 1.120 33 F CA -0.184 57.810 58.000 -0.010 0.000 1.144 33 F CB 0.395 39.416 39.000 0.035 0.000 1.133 33 F HN 0.487 nan 8.300 nan 0.000 0.495 34 K N 5.000 125.061 120.400 -0.565 0.000 2.469 34 K HA 0.611 4.931 4.320 0.000 0.000 0.254 34 K C -1.567 174.657 176.600 -0.627 0.000 0.939 34 K CA -0.941 55.066 56.287 -0.466 0.000 0.812 34 K CB 3.009 35.350 32.500 -0.266 0.000 1.301 34 K HN 0.462 nan 8.250 nan 0.000 0.433 41 E N 1.221 121.356 120.200 -0.108 0.000 2.316 41 E HA 0.211 4.562 4.350 0.000 0.000 0.275 41 E C -0.605 175.865 176.600 -0.217 0.000 1.029 41 E CA 0.032 56.400 56.400 -0.054 0.000 0.871 41 E CB 0.919 30.611 29.700 -0.012 0.000 1.022 41 E HN 0.283 nan 8.360 nan 0.000 0.418 42 H N 2.073 121.219 119.070 0.126 0.000 2.524 42 H HA 0.370 4.926 4.556 0.000 0.000 0.353 42 H C -0.691 174.702 175.328 0.109 0.000 1.136 42 H CA -0.707 55.450 56.048 0.181 0.000 1.193 42 H CB 2.163 32.059 29.762 0.223 0.000 1.558 42 H HN 0.406 nan 8.280 nan 0.000 0.515 43 Q N 1.541 121.448 119.800 0.178 0.000 2.340 43 Q HA 0.336 4.676 4.340 0.000 0.000 0.276 43 Q C -1.883 174.059 176.000 -0.097 0.000 1.048 43 Q CA -0.815 55.017 55.803 0.048 0.000 0.832 43 Q CB 2.554 31.322 28.738 0.050 0.000 1.373 43 Q HN 0.468 nan 8.270 nan 0.000 0.409 44 L N 1.901 122.962 121.223 -0.271 0.000 2.282 44 L HA 0.748 5.088 4.340 0.000 0.000 0.288 44 L C -1.047 175.660 176.870 -0.271 0.000 1.033 44 L CA 0.281 54.799 54.840 -0.536 0.000 0.807 44 L CB 1.794 43.212 42.059 -1.069 0.000 1.209 44 L HN 0.561 nan 8.230 nan 0.000 0.423 45 S N 6.071 121.671 115.700 -0.168 0.000 2.669 45 S HA 0.546 5.016 4.470 0.000 0.000 0.315 45 S C -0.592 173.985 174.600 -0.038 0.000 1.106 45 S CA -0.740 57.431 58.200 -0.048 0.000 1.107 45 S CB 0.049 63.255 63.200 0.011 0.000 0.990 45 S HN 0.600 nan 8.310 nan 0.000 0.471 46 L N 5.657 126.859 121.223 -0.036 0.000 2.367 46 L HA 0.450 4.790 4.340 0.000 0.000 0.275 46 L C 1.615 178.528 176.870 0.072 0.000 1.129 46 L CA -0.592 54.250 54.840 0.002 0.000 0.839 46 L CB 0.481 42.508 42.059 -0.053 0.000 1.133 46 L HN 0.618 nan 8.230 nan 0.000 0.453 47 R N 1.085 121.629 120.500 0.074 0.000 2.140 47 R HA 0.175 4.515 4.340 0.000 0.000 0.200 47 R C 0.449 176.787 176.300 0.063 0.000 1.069 47 R CA 0.837 56.978 56.100 0.068 0.000 1.088 47 R CB 0.555 30.890 30.300 0.059 0.000 1.012 47 R HN 0.807 nan 8.270 nan 0.000 0.500 48 T N -1.851 112.740 114.554 0.061 0.000 2.900 48 T HA 0.602 4.952 4.350 0.000 0.000 0.303 48 T C -0.683 174.051 174.700 0.057 0.000 1.142 48 T CA -0.734 61.398 62.100 0.052 0.000 1.007 48 T CB 2.452 71.342 68.868 0.037 0.000 1.156 48 T HN -0.179 nan 8.240 nan 0.000 0.490 49 V N 2.381 122.326 119.914 0.051 0.000 2.540 49 V HA 0.852 4.972 4.120 0.000 0.000 0.302 49 V C -0.183 175.938 176.094 0.046 0.000 1.035 49 V CA -0.672 61.658 62.300 0.050 0.000 0.873 49 V CB 1.467 33.315 31.823 0.041 0.000 0.992 49 V HN 1.330 nan 8.190 nan 0.000 0.428 50 S N 4.537 120.277 115.700 0.066 0.000 2.541 50 S HA 0.804 5.274 4.470 0.000 0.000 0.271 50 S C -1.166 173.485 174.600 0.086 0.000 1.133 50 S CA -0.892 57.344 58.200 0.060 0.000 0.876 50 S CB 1.611 64.841 63.200 0.051 0.000 1.105 50 S HN 0.481 nan 8.310 nan 0.000 0.470 51 L N 2.069 123.305 121.223 0.021 0.000 2.334 51 L HA 0.683 5.023 4.340 0.000 0.000 0.277 51 L C 1.130 178.041 176.870 0.069 0.000 1.075 51 L CA -0.687 54.141 54.840 -0.019 0.000 0.804 51 L CB 1.033 43.004 42.059 -0.145 0.000 1.174 51 L HN 1.003 nan 8.230 nan 0.000 0.438 52 G N 0.470 109.359 108.800 0.148 0.000 2.537 52 G HA2 0.393 4.353 3.960 0.000 0.000 0.273 52 G HA3 0.393 4.353 3.960 0.000 0.000 0.273 52 G C 0.898 175.836 174.900 0.062 0.000 1.189 52 G CA 0.094 45.301 45.100 0.179 0.000 0.881 52 G HN 0.844 nan 8.290 nan 0.000 0.535 53 A N 0.291 123.133 122.820 0.036 0.000 1.958 53 A HA -0.130 4.190 4.320 0.000 0.000 0.221 53 A C 2.483 180.083 177.584 0.027 0.000 1.178 53 A CA 2.822 54.869 52.037 0.017 0.000 0.642 53 A CB -0.558 18.445 19.000 0.006 0.000 0.816 53 A HN 1.362 nan 8.150 nan 0.000 0.453 54 S N -1.044 114.682 115.700 0.042 0.000 2.575 54 S HA 0.577 5.047 4.470 0.000 0.000 0.215 54 S C 0.799 175.430 174.600 0.052 0.000 0.966 54 S CA 0.328 58.554 58.200 0.044 0.000 0.911 54 S CB -0.563 62.665 63.200 0.047 0.000 0.780 54 S HN 0.915 nan 8.310 nan 0.000 0.514 55 A N 1.994 124.842 122.820 0.047 0.000 2.483 55 A HA 0.368 4.688 4.320 0.000 0.000 0.238 55 A C 0.339 177.987 177.584 0.106 0.000 1.070 55 A CA -0.335 51.743 52.037 0.068 0.000 0.770 55 A CB 0.081 19.044 19.000 -0.062 0.000 1.008 55 A HN 0.580 nan 8.150 nan 0.000 0.497 56 K N 0.896 121.400 120.400 0.173 0.000 2.295 56 K HA 0.075 4.395 4.320 0.000 0.000 0.270 56 K C -0.566 176.134 176.600 0.166 0.000 1.011 56 K CA -0.274 56.092 56.287 0.131 0.000 0.953 56 K CB 0.459 33.011 32.500 0.087 0.000 0.956 56 K HN 0.671 nan 8.250 nan 0.000 0.477 57 D N 3.915 124.372 120.400 0.095 0.000 2.489 57 D HA 0.002 4.642 4.640 0.000 0.000 0.237 57 D C -0.905 175.441 176.300 0.077 0.000 1.212 57 D CA 0.250 54.301 54.000 0.087 0.000 1.058 57 D CB -0.019 40.812 40.800 0.052 0.000 1.098 57 D HN 0.524 nan 8.370 nan 0.000 0.509 58 E N 1.251 121.519 120.200 0.114 0.000 2.445 58 E HA 0.328 4.678 4.350 0.000 0.000 0.279 58 E C -1.124 175.531 176.600 0.091 0.000 1.018 58 E CA -1.195 55.227 56.400 0.038 0.000 0.816 58 E CB 0.657 30.315 29.700 -0.071 0.000 1.356 58 E HN 0.081 nan 8.360 nan 0.000 0.462 59 L N 1.966 123.202 121.223 0.022 0.000 2.453 59 L HA 0.185 4.526 4.340 0.000 0.000 0.272 59 L C -0.666 176.197 176.870 -0.011 0.000 1.182 59 L CA 0.559 55.435 54.840 0.059 0.000 0.858 59 L CB 0.094 42.170 42.059 0.029 0.000 1.120 59 L HN 0.486 nan 8.230 nan 0.000 0.474 60 H N 4.123 123.198 119.070 0.010 0.000 2.538 60 H HA 0.541 5.098 4.556 0.000 0.000 0.353 60 H C -1.144 174.189 175.328 0.009 0.000 1.109 60 H CA -0.892 55.159 56.048 0.006 0.000 1.192 60 H CB 1.962 31.727 29.762 0.004 0.000 1.555 60 H HN 0.326 nan 8.280 nan 0.000 0.518 61 V N 4.054 124.031 119.914 0.105 0.000 2.483 61 V HA 0.189 4.309 4.120 0.000 0.000 0.297 61 V C -0.138 175.990 176.094 0.057 0.000 1.027 61 V CA -0.764 61.576 62.300 0.067 0.000 0.855 61 V CB 1.985 33.831 31.823 0.038 0.000 0.995 61 V HN 0.439 nan 8.190 nan 0.000 0.424 62 V N 5.181 125.125 119.914 0.050 0.000 2.459 62 V HA 0.565 4.686 4.120 0.000 0.000 0.295 62 V C -0.038 176.071 176.094 0.025 0.000 1.029 62 V CA -0.467 61.854 62.300 0.035 0.000 0.874 62 V CB 1.745 33.586 31.823 0.029 0.000 0.985 62 V HN 1.062 nan 8.190 nan 0.000 0.438 63 E N 4.225 124.436 120.200 0.018 0.000 2.299 63 E HA 0.881 5.231 4.350 0.000 0.000 0.265 63 E C -0.931 175.665 176.600 -0.006 0.000 0.911 63 E CA -1.022 55.384 56.400 0.010 0.000 0.789 63 E CB 2.455 32.165 29.700 0.017 0.000 1.246 63 E HN 0.695 nan 8.360 nan 0.000 0.427 64 A N 1.792 124.598 122.820 -0.025 0.000 2.365 64 A HA 0.509 4.829 4.320 0.000 0.000 0.318 64 A C -1.005 176.566 177.584 -0.022 0.000 1.091 64 A CA -0.686 51.322 52.037 -0.048 0.000 0.763 64 A CB 1.557 20.478 19.000 -0.132 0.000 1.248 64 A HN 0.726 nan 8.150 nan 0.000 0.442 65 E N 1.442 121.635 120.200 -0.012 0.000 2.218 65 E HA 0.584 4.934 4.350 0.000 0.000 0.263 65 E C -0.138 176.463 176.600 0.001 0.000 0.879 65 E CA -0.305 56.095 56.400 0.000 0.000 0.762 65 E CB 1.631 31.334 29.700 0.006 0.000 1.166 65 E HN 1.093 nan 8.360 nan 0.000 0.415 66 G N 3.293 112.097 108.800 0.006 0.000 2.561 66 G HA2 0.295 4.256 3.960 0.000 0.000 0.310 66 G HA3 0.295 4.256 3.960 0.000 0.000 0.310 66 G C -1.343 173.568 174.900 0.019 0.000 1.292 66 G CA -0.726 44.380 45.100 0.010 0.000 0.811 66 G HN 0.382 nan 8.290 nan 0.000 0.482 67 I N 2.272 122.856 120.570 0.024 0.000 2.428 67 I HA 0.257 4.427 4.170 0.000 0.000 0.289 67 I C 0.245 176.391 176.117 0.048 0.000 1.019 67 I CA -0.793 60.523 61.300 0.027 0.000 1.351 67 I CB 0.923 38.934 38.000 0.019 0.000 1.412 67 I HN 0.713 nan 8.210 nan 0.000 0.513 68 N N 5.508 124.240 118.700 0.052 0.000 2.448 68 N HA -0.006 4.734 4.740 0.000 0.000 0.274 68 N C 0.802 176.373 175.510 0.102 0.000 1.239 68 N CA -0.252 52.852 53.050 0.089 0.000 0.982 68 N CB 0.163 38.703 38.487 0.088 0.000 1.199 68 N HN 0.594 nan 8.380 nan 0.000 0.576 69 Y N -0.496 119.816 120.300 0.020 0.000 2.333 69 Y HA -0.108 4.442 4.550 0.000 0.000 0.290 69 Y C 1.303 177.211 175.900 0.014 0.000 1.144 69 Y CA 1.679 59.789 58.100 0.017 0.000 1.228 69 Y CB 0.162 38.631 38.460 0.015 0.000 0.985 69 Y HN 0.687 nan 8.280 nan 0.000 0.542 70 E N -0.680 119.434 120.200 -0.144 0.000 2.371 70 E HA 0.123 4.473 4.350 0.000 0.000 0.194 70 E C 1.562 178.069 176.600 -0.154 0.000 1.012 70 E CA 0.619 56.883 56.400 -0.225 0.000 0.860 70 E CB 0.113 29.772 29.700 -0.069 0.000 0.811 70 E HN 0.606 nan 8.360 nan 0.000 0.502 71 G N 1.540 110.287 108.800 -0.088 0.000 2.168 71 G HA2 -0.243 3.717 3.960 0.000 0.000 0.197 71 G HA3 -0.243 3.717 3.960 0.000 0.000 0.197 71 G C 0.093 174.977 174.900 -0.027 0.000 0.997 71 G CA -0.150 44.916 45.100 -0.057 0.000 0.658 71 G HN 0.093 nan 8.290 nan 0.000 0.513 72 K N 1.486 121.877 120.400 -0.015 0.000 2.172 72 K HA 0.599 4.919 4.320 0.000 0.000 0.276 72 K C 0.451 177.055 176.600 0.008 0.000 1.013 72 K CA -0.027 56.258 56.287 -0.003 0.000 0.913 72 K CB 0.650 33.153 32.500 0.004 0.000 1.055 72 K HN 0.030 nan 8.250 nan 0.000 0.461 73 T N 5.088 119.645 114.554 0.006 0.000 2.769 73 T HA 0.253 4.603 4.350 0.000 0.000 0.293 73 T C 0.205 174.914 174.700 0.014 0.000 0.931 73 T CA -0.179 61.926 62.100 0.009 0.000 1.139 73 T CB -0.537 68.333 68.868 0.004 0.000 0.881 73 T HN 0.512 nan 8.240 nan 0.000 0.532 74 I N -0.089 120.493 120.570 0.021 0.000 2.846 74 I HA 0.717 4.887 4.170 0.000 0.000 0.307 74 I C -0.646 175.484 176.117 0.022 0.000 1.053 74 I CA -1.400 59.915 61.300 0.024 0.000 1.050 74 I CB 2.121 40.143 38.000 0.035 0.000 1.239 74 I HN 0.219 nan 8.210 nan 0.000 0.439 75 K N 4.998 125.412 120.400 0.022 0.000 2.274 75 K HA 0.644 4.964 4.320 0.000 0.000 0.262 75 K C -0.982 175.636 176.600 0.029 0.000 0.961 75 K CA -0.619 55.680 56.287 0.020 0.000 0.833 75 K CB 2.413 34.923 32.500 0.017 0.000 1.102 75 K HN 0.710 nan 8.250 nan 0.000 0.436 76 I N -0.934 119.654 120.570 0.031 0.000 2.509 76 I HA 0.604 4.774 4.170 0.000 0.000 0.293 76 I C -0.530 175.613 176.117 0.044 0.000 1.020 76 I CA -1.046 60.284 61.300 0.049 0.000 1.088 76 I CB 2.094 40.143 38.000 0.081 0.000 1.267 76 I HN 0.516 nan 8.210 nan 0.000 0.430 77 A N 6.518 129.370 122.820 0.053 0.000 2.347 77 A HA 0.474 4.794 4.320 0.000 0.000 0.287 77 A C 0.769 178.397 177.584 0.074 0.000 1.199 77 A CA -0.510 51.557 52.037 0.051 0.000 0.851 77 A CB 0.270 19.297 19.000 0.046 0.000 1.118 77 A HN 0.949 nan 8.150 nan 0.000 0.525 78 L N 1.716 122.975 121.223 0.060 0.000 2.131 78 L HA 0.247 4.587 4.340 0.000 0.000 0.206 78 L C 1.165 178.087 176.870 0.088 0.000 1.087 78 L CA 1.273 56.164 54.840 0.086 0.000 0.767 78 L CB -0.229 41.844 42.059 0.023 0.000 0.917 78 L HN 0.810 nan 8.230 nan 0.000 0.441 79 A N -1.351 121.507 122.820 0.063 0.000 2.594 79 A HA 0.606 4.926 4.320 0.000 0.000 0.296 79 A C -1.023 176.595 177.584 0.056 0.000 1.056 79 A CA -0.376 51.697 52.037 0.060 0.000 0.693 79 A CB 1.310 20.344 19.000 0.057 0.000 1.278 79 A HN -0.119 nan 8.150 nan 0.000 0.408 80 S N 1.050 116.783 115.700 0.055 0.000 2.498 80 S HA 0.749 5.219 4.470 0.000 0.000 0.317 80 S C -0.652 173.985 174.600 0.061 0.000 1.090 80 S CA -0.372 57.864 58.200 0.060 0.000 1.089 80 S CB 0.464 63.693 63.200 0.048 0.000 0.997 80 S HN 0.542 nan 8.310 nan 0.000 0.470 81 L N 2.672 123.943 121.223 0.081 0.000 2.333 81 L HA 0.717 5.057 4.340 0.000 0.000 0.263 81 L C -0.538 176.392 176.870 0.100 0.000 1.014 81 L CA -0.925 53.953 54.840 0.064 0.000 0.820 81 L CB 2.313 44.389 42.059 0.027 0.000 1.352 81 L HN 0.469 nan 8.230 nan 0.000 0.421 82 K N 1.498 121.940 120.400 0.069 0.000 2.543 82 K HA 0.396 4.716 4.320 0.000 0.000 0.255 82 K C -2.458 174.170 176.600 0.046 0.000 0.934 82 K CA -1.196 55.148 56.287 0.094 0.000 0.810 82 K CB 2.813 35.364 32.500 0.085 0.000 1.315 82 K HN 0.029 nan 8.250 nan 0.000 0.433 83 P HA -0.156 nan 4.420 nan 0.000 0.216 83 P C 0.573 177.885 177.300 0.020 0.000 1.150 83 P CA 1.177 64.287 63.100 0.016 0.000 0.837 83 P CB 0.226 31.939 31.700 0.021 0.000 0.786 84 S N -2.671 113.046 115.700 0.028 0.000 2.593 84 S HA 0.106 4.576 4.470 0.000 0.000 0.217 84 S C 1.396 176.008 174.600 0.020 0.000 0.966 84 S CA 0.134 58.347 58.200 0.022 0.000 0.914 84 S CB -0.683 62.531 63.200 0.023 0.000 0.776 84 S HN -0.048 nan 8.310 nan 0.000 0.523 85 V N 0.042 119.970 119.914 0.023 0.000 3.058 85 V HA 0.389 4.509 4.120 0.000 0.000 0.233 85 V C 0.415 176.520 176.094 0.018 0.000 1.255 85 V CA 0.258 62.571 62.300 0.021 0.000 1.267 85 V CB 0.367 32.206 31.823 0.026 0.000 1.049 85 V HN 0.545 nan 8.190 nan 0.000 0.486 86 Q N 0.513 120.325 119.800 0.020 0.000 3.345 86 Q HA 0.210 4.550 4.340 0.000 0.000 0.204 86 Q C -2.491 173.517 176.000 0.014 0.000 0.847 86 Q CA -1.052 54.761 55.803 0.017 0.000 0.780 86 Q CB 2.348 31.099 28.738 0.021 0.000 1.426 86 Q HN 0.245 nan 8.270 nan 0.000 0.460 87 P HA 0.020 nan 4.420 nan 0.000 0.229 87 P C -0.077 177.222 177.300 -0.002 0.000 1.160 87 P CA 0.579 63.675 63.100 -0.005 0.000 0.777 87 P CB 0.526 32.221 31.700 -0.007 0.000 0.814 88 T N -0.386 114.172 114.554 0.007 0.000 2.909 88 T HA 0.483 4.834 4.350 0.000 0.000 0.299 88 T C -0.932 173.780 174.700 0.020 0.000 1.073 88 T CA -0.449 61.659 62.100 0.013 0.000 0.999 88 T CB 2.457 71.330 68.868 0.009 0.000 1.098 88 T HN -0.388 nan 8.240 nan 0.000 0.477 89 V N 1.712 121.643 119.914 0.028 0.000 2.709 89 V HA 0.670 4.790 4.120 0.000 0.000 0.308 89 V C -0.330 175.787 176.094 0.038 0.000 1.062 89 V CA -0.777 61.543 62.300 0.033 0.000 0.901 89 V CB 2.222 34.070 31.823 0.042 0.000 1.003 89 V HN 0.890 nan 8.190 nan 0.000 0.425 90 S N 3.863 119.585 115.700 0.036 0.000 2.429 90 S HA 0.534 5.004 4.470 0.000 0.000 0.302 90 S C 0.681 175.311 174.600 0.049 0.000 1.115 90 S CA -0.603 57.620 58.200 0.039 0.000 1.095 90 S CB 0.721 63.937 63.200 0.027 0.000 0.987 90 S HN 0.610 nan 8.310 nan 0.000 0.474 91 L N 4.382 125.649 121.223 0.073 0.000 2.375 91 L HA 0.285 4.625 4.340 0.000 0.000 0.215 91 L C 1.928 178.843 176.870 0.075 0.000 1.108 91 L CA 0.437 55.340 54.840 0.105 0.000 0.830 91 L CB -0.556 41.614 42.059 0.184 0.000 0.959 91 L HN 0.965 nan 8.230 nan 0.000 0.457 92 G N 0.228 109.062 108.800 0.057 0.000 2.143 92 G HA2 -0.166 3.794 3.960 0.000 0.000 0.248 92 G HA3 -0.166 3.794 3.960 0.000 0.000 0.248 92 G C 0.735 175.658 174.900 0.039 0.000 0.991 92 G CA 0.206 45.326 45.100 0.034 0.000 0.689 92 G HN 0.799 nan 8.290 nan 0.000 0.522 93 G N -1.228 107.615 108.800 0.071 0.000 2.526 93 G HA2 0.013 3.973 3.960 0.000 0.000 0.225 93 G HA3 0.013 3.973 3.960 0.000 0.000 0.225 93 G C -0.003 174.970 174.900 0.122 0.000 1.120 93 G CA 0.150 45.294 45.100 0.074 0.000 0.904 93 G HN 1.631 nan 8.290 nan 0.000 0.498 94 F N 1.622 121.557 119.950 -0.024 0.000 2.434 94 F HA 0.415 4.942 4.527 0.000 0.000 0.358 94 F C 0.754 176.524 175.800 -0.049 0.000 1.136 94 F CA -0.725 57.257 58.000 -0.030 0.000 1.157 94 F CB 0.379 39.363 39.000 -0.027 0.000 1.167 94 F HN 0.274 nan 8.300 nan 0.000 0.539 95 E N 6.942 127.332 120.200 0.317 0.000 2.289 95 E HA 0.362 4.712 4.350 0.000 0.000 0.278 95 E C -0.564 176.133 176.600 0.161 0.000 1.032 95 E CA -0.230 56.261 56.400 0.151 0.000 0.854 95 E CB 1.839 31.591 29.700 0.088 0.000 1.046 95 E HN 0.588 nan 8.360 nan 0.000 0.409 96 I N 1.914 122.484 120.570 0.000 0.000 2.582 96 I HA 0.167 4.338 4.170 0.000 0.000 0.292 96 I C -0.276 175.819 176.117 -0.036 0.000 1.066 96 I CA -0.746 60.531 61.300 -0.037 0.000 1.053 96 I CB 2.429 40.320 38.000 -0.181 0.000 1.241 96 I HN 0.365 nan 8.210 nan 0.000 0.421 97 T N 6.356 120.919 114.554 0.015 0.000 2.794 97 T HA 0.302 4.652 4.350 0.000 0.000 0.296 97 T C -2.360 172.374 174.700 0.057 0.000 0.949 97 T CA -1.021 61.106 62.100 0.046 0.000 1.101 97 T CB 0.659 69.561 68.868 0.057 0.000 0.905 97 T HN 0.280 nan 8.240 nan 0.000 0.516 98 P HA 0.300 nan 4.420 nan 0.000 0.272 98 P C -2.382 174.957 177.300 0.064 0.000 1.230 98 P CA -1.421 61.764 63.100 0.141 0.000 0.788 98 P CB -0.424 31.384 31.700 0.180 0.000 0.949 99 P HA 0.318 nan 4.420 nan 0.000 0.279 99 P C -1.156 176.182 177.300 0.064 0.000 1.252 99 P CA -0.290 62.839 63.100 0.047 0.000 0.811 99 P CB 0.972 32.668 31.700 -0.007 0.000 1.035 100 V N 2.104 122.078 119.914 0.100 0.000 2.851 100 V HA 0.419 4.539 4.120 0.000 0.000 0.307 100 V C -0.950 175.189 176.094 0.075 0.000 1.129 100 V CA -0.888 61.445 62.300 0.054 0.000 0.932 100 V CB 1.974 33.795 31.823 -0.004 0.000 1.024 100 V HN 0.347 nan 8.190 nan 0.000 0.426 101 I N 6.558 127.153 120.570 0.042 0.000 2.353 101 I HA 0.430 4.600 4.170 0.000 0.000 0.293 101 I C -0.307 175.849 176.117 0.065 0.000 0.992 101 I CA -0.243 61.091 61.300 0.056 0.000 1.268 101 I CB 1.440 39.455 38.000 0.025 0.000 1.387 101 I HN 0.409 nan 8.210 nan 0.000 0.478 102 L N 7.018 128.321 121.223 0.132 0.000 2.289 102 L HA 0.619 4.959 4.340 0.000 0.000 0.285 102 L C -0.040 176.888 176.870 0.096 0.000 1.049 102 L CA -0.521 54.382 54.840 0.105 0.000 0.804 102 L CB 1.249 43.401 42.059 0.155 0.000 1.195 102 L HN 0.591 nan 8.230 nan 0.000 0.428 103 R N 2.734 123.266 120.500 0.053 0.000 2.673 103 R HA 0.443 4.783 4.340 0.000 0.000 0.281 103 R C -1.556 174.764 176.300 0.033 0.000 0.991 103 R CA -0.941 55.185 56.100 0.044 0.000 0.896 103 R CB 1.898 32.216 30.300 0.031 0.000 1.201 103 R HN 0.444 nan 8.270 nan 0.000 0.457 104 L N 4.814 126.055 121.223 0.030 0.000 2.334 104 L HA 0.235 4.575 4.340 0.000 0.000 0.286 104 L C 1.045 177.927 176.870 0.020 0.000 1.108 104 L CA 0.560 55.417 54.840 0.029 0.000 0.875 104 L CB 0.574 42.651 42.059 0.029 0.000 1.246 104 L HN 0.778 nan 8.230 nan 0.000 0.439 105 K N 1.721 122.133 120.400 0.019 0.000 2.057 105 K HA 0.021 4.341 4.320 0.000 0.000 0.206 105 K C 0.043 176.640 176.600 -0.005 0.000 1.050 105 K CA 1.196 57.489 56.287 0.009 0.000 0.935 105 K CB 0.264 32.772 32.500 0.013 0.000 0.715 105 K HN 0.775 nan 8.250 nan 0.000 0.439 106 S N -1.676 114.017 115.700 -0.013 0.000 2.570 106 S HA 0.680 5.150 4.470 0.000 0.000 0.270 106 S C -0.521 174.007 174.600 -0.121 0.000 1.149 106 S CA -0.572 57.594 58.200 -0.057 0.000 0.837 106 S CB 1.918 65.081 63.200 -0.061 0.000 1.124 106 S HN 0.480 nan 8.310 nan 0.000 0.465 107 G N 0.756 109.410 108.800 -0.243 0.000 2.650 107 G HA2 0.122 4.082 3.960 0.000 0.000 0.686 107 G HA3 0.122 4.082 3.960 0.000 0.000 0.686 107 G C 0.484 175.231 174.900 -0.255 0.000 1.205 107 G CA 0.255 45.001 45.100 -0.591 0.000 0.781 107 G HN 1.945 nan 8.290 nan 0.000 0.648 108 S N 0.610 116.200 115.700 -0.183 0.000 2.383 108 S HA 0.378 4.848 4.470 0.000 0.000 0.227 108 S C 2.309 177.008 174.600 0.165 0.000 1.026 108 S CA 1.568 59.801 58.200 0.056 0.000 0.981 108 S CB -0.565 62.687 63.200 0.087 0.000 0.818 108 S HN 2.912 nan 8.310 nan 0.000 0.472 109 G N 1.805 110.853 108.800 0.412 0.000 2.749 109 G HA2 -0.162 3.798 3.960 0.000 0.000 0.242 109 G HA3 -0.162 3.798 3.960 0.000 0.000 0.242 109 G C -2.977 171.965 174.900 0.071 0.000 1.364 109 G CA -0.417 44.769 45.100 0.144 0.000 0.888 109 G HN 0.565 nan 8.290 nan 0.000 0.566 110 P HA 0.492 nan 4.420 nan 0.000 0.271 110 P C -0.220 176.944 177.300 -0.227 0.000 1.218 110 P CA -0.241 62.770 63.100 -0.149 0.000 0.780 110 P CB 1.293 32.928 31.700 -0.108 0.000 0.901 111 V N 3.388 123.082 119.914 -0.366 0.000 2.769 111 V HA 0.413 4.533 4.120 0.000 0.000 0.312 111 V C -0.670 175.088 176.094 -0.561 0.000 1.061 111 V CA -0.522 61.605 62.300 -0.288 0.000 0.931 111 V CB 1.517 33.257 31.823 -0.139 0.000 1.010 111 V HN 0.388 nan 8.190 nan 0.000 0.433 112 Y N 1.520 121.786 120.300 -0.058 0.000 2.446 112 Y HA 0.709 5.259 4.550 0.000 0.000 0.345 112 Y C -0.094 175.770 175.900 -0.059 0.000 0.984 112 Y CA -0.948 57.109 58.100 -0.072 0.000 1.058 112 Y CB 2.167 40.580 38.460 -0.078 0.000 1.220 112 Y HN 0.348 nan 8.280 nan 0.000 0.455 113 V N 2.649 122.584 119.914 0.035 0.000 2.459 113 V HA 0.648 4.768 4.120 0.000 0.000 0.295 113 V C -0.359 175.750 176.094 0.025 0.000 1.029 113 V CA -0.771 61.556 62.300 0.046 0.000 0.874 113 V CB 1.469 33.332 31.823 0.067 0.000 0.985 113 V HN 0.838 nan 8.190 nan 0.000 0.438 114 S N 2.849 118.590 115.700 0.068 0.000 2.600 114 S HA 1.030 5.500 4.470 0.000 0.000 0.300 114 S C -0.187 174.510 174.600 0.162 0.000 1.087 114 S CA 0.054 58.294 58.200 0.067 0.000 0.965 114 S CB 2.367 65.585 63.200 0.030 0.000 1.089 114 S HN 1.533 nan 8.310 nan 0.000 0.496 115 G N 0.603 109.536 108.800 0.221 0.000 2.348 115 G HA2 0.480 4.440 3.960 0.000 0.000 0.296 115 G HA3 0.480 4.440 3.960 0.000 0.000 0.296 115 G C -2.273 172.758 174.900 0.218 0.000 1.258 115 G CA -0.810 44.404 45.100 0.191 0.000 0.868 115 G HN 0.778 nan 8.290 nan 0.000 0.488 116 Q N -0.395 119.498 119.800 0.155 0.000 2.377 116 Q HA 0.491 4.831 4.340 0.000 0.000 0.271 116 Q C -1.324 174.785 176.000 0.181 0.000 1.077 116 Q CA -0.982 54.932 55.803 0.184 0.000 0.820 116 Q CB 2.655 31.461 28.738 0.114 0.000 1.347 116 Q HN 0.550 nan 8.270 nan 0.000 0.444 117 H N 2.848 122.044 119.070 0.210 0.000 2.581 117 H HA 0.369 4.925 4.556 0.000 0.000 0.308 117 H C -1.472 174.035 175.328 0.298 0.000 1.040 117 H CA -0.639 55.555 56.048 0.244 0.000 1.231 117 H CB 0.151 30.153 29.762 0.400 0.000 1.396 117 H HN 0.521 nan 8.280 nan 0.000 0.467 118 L N 5.714 127.210 121.223 0.456 0.000 2.276 118 L HA 0.406 4.746 4.340 0.000 0.000 0.286 118 L C -0.356 176.719 176.870 0.342 0.000 1.061 118 L CA -0.891 54.130 54.840 0.300 0.000 0.807 118 L CB 1.466 43.611 42.059 0.144 0.000 1.177 118 L HN 0.276 nan 8.230 nan 0.000 0.429 119 V N 2.437 122.499 119.914 0.247 0.000 2.525 119 V HA 0.819 4.939 4.120 0.000 0.000 0.299 119 V C -0.038 176.076 176.094 0.032 0.000 1.034 119 V CA -0.399 61.951 62.300 0.084 0.000 0.863 119 V CB 1.490 33.411 31.823 0.163 0.000 0.999 119 V HN 0.927 nan 8.190 nan 0.000 0.423 120 A N 0.000 122.793 122.820 -0.044 0.000 2.254 120 A HA 0.000 4.320 4.320 0.000 0.000 0.244 120 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 120 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486