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 3pxv_1_A DATA FIRST_RESID 3 DATA SEQUENCE NETLKVIAER YSCRDFKNEX PSDELLQAIA EAAIQAPSGX NRQAWRVIVV DATA SEQUENCE KNKELXQEXE AEGLAYLAGX EDQSSYNRIX ERGGRLFYGA PCXIVVPIDP DATA SEQUENCE TQYGPALVDC GILCQTIALA ATSLGIANIX CGYTGLAFAS GLRAEEFSKR DATA SEQUENCE LGFPEGYAFG CSVLLGHANT TKPPHVPDKD KITYVE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.512 175.510 0.003 0.000 1.280 3 N CA 0.000 53.052 53.050 0.003 0.000 0.885 3 N CB 0.000 38.489 38.487 0.004 0.000 1.341 4 E N -0.685 119.517 120.200 0.004 0.000 2.110 4 E HA -0.124 4.226 4.350 0.000 0.000 0.193 4 E C 0.601 177.203 176.600 0.004 0.000 0.988 4 E CA 2.081 58.484 56.400 0.004 0.000 0.804 4 E CB -0.231 29.471 29.700 0.005 0.000 0.745 4 E HN 0.664 nan 8.360 nan 0.000 0.458 5 T N 1.353 115.909 114.554 0.003 0.000 2.777 5 T HA -0.071 4.279 4.350 0.000 0.000 0.266 5 T C 1.936 176.637 174.700 0.002 0.000 1.040 5 T CA 0.677 62.778 62.100 0.001 0.000 1.141 5 T CB -0.094 68.774 68.868 0.000 0.000 0.868 5 T HN 0.084 nan 8.240 nan 0.000 0.444 6 L N 0.876 122.101 121.223 0.003 0.000 2.141 6 L HA -0.067 4.273 4.340 0.000 0.000 0.209 6 L C 3.195 180.067 176.870 0.002 0.000 1.094 6 L CA 1.482 56.324 54.840 0.003 0.000 0.763 6 L CB -0.685 41.376 42.059 0.003 0.000 0.908 6 L HN 0.272 nan 8.230 nan 0.000 0.437 7 K N -0.112 120.289 120.400 0.003 0.000 2.103 7 K HA -0.058 4.262 4.320 0.000 0.000 0.204 7 K C 1.963 178.568 176.600 0.008 0.000 1.052 7 K CA 1.609 57.898 56.287 0.004 0.000 0.945 7 K CB -1.239 31.264 32.500 0.005 0.000 0.722 7 K HN 0.124 nan 8.250 nan 0.000 0.443 8 V N 1.263 121.183 119.914 0.009 0.000 2.295 8 V HA -0.224 3.896 4.120 0.000 0.000 0.246 8 V C 2.467 178.568 176.094 0.012 0.000 1.049 8 V CA 1.902 64.210 62.300 0.013 0.000 1.024 8 V CB -0.403 31.424 31.823 0.007 0.000 0.648 8 V HN 0.546 nan 8.190 nan 0.000 0.447 9 I N 0.425 120.998 120.570 0.006 0.000 2.208 9 I HA -0.260 3.910 4.170 0.000 0.000 0.245 9 I C 2.572 178.691 176.117 0.005 0.000 1.097 9 I CA 1.639 62.943 61.300 0.006 0.000 1.363 9 I CB -0.512 37.491 38.000 0.004 0.000 1.051 9 I HN 0.299 nan 8.210 nan 0.000 0.413 10 A N 0.701 123.519 122.820 -0.003 0.000 1.968 10 A HA -0.180 4.140 4.320 0.000 0.000 0.217 10 A C 2.201 179.779 177.584 -0.010 0.000 1.169 10 A CA 1.556 53.581 52.037 -0.020 0.000 0.638 10 A CB -0.492 18.495 19.000 -0.021 0.000 0.812 10 A HN 0.642 nan 8.150 nan 0.000 0.446 11 E N -0.553 119.658 120.200 0.019 0.000 2.415 11 E HA 0.027 4.377 4.350 0.000 0.000 0.197 11 E C 1.123 177.803 176.600 0.133 0.000 1.007 11 E CA -0.614 55.818 56.400 0.054 0.000 0.890 11 E CB -0.293 29.435 29.700 0.047 0.000 0.891 11 E HN 0.426 nan 8.360 nan 0.000 0.496 12 R N 1.263 121.815 120.500 0.088 0.000 2.585 12 R HA -0.010 4.330 4.340 0.000 0.000 0.275 12 R C -1.051 175.336 176.300 0.145 0.000 1.018 12 R CA 0.427 56.570 56.100 0.072 0.000 1.072 12 R CB 0.229 30.535 30.300 0.010 0.000 0.953 12 R HN 0.208 nan 8.270 nan 0.000 0.419 13 Y N -0.878 119.418 120.300 -0.006 0.000 2.677 13 Y HA 0.443 4.993 4.550 0.000 0.000 0.334 13 Y C -1.219 174.676 175.900 -0.008 0.000 1.154 13 Y CA -1.223 56.873 58.100 -0.006 0.000 1.070 13 Y CB 1.025 39.466 38.460 -0.032 0.000 1.294 13 Y HN 0.345 nan 8.280 nan 0.000 0.475 14 S N 1.527 117.251 115.700 0.040 0.000 2.404 14 S HA 0.279 4.749 4.470 0.000 0.000 0.309 14 S C -0.543 174.033 174.600 -0.040 0.000 1.076 14 S CA -0.629 57.535 58.200 -0.061 0.000 1.095 14 S CB 0.056 63.262 63.200 0.010 0.000 0.972 14 S HN 0.854 nan 8.310 nan 0.000 0.484 15 C N 5.153 124.289 119.300 -0.273 0.000 2.585 15 C HA 0.391 4.851 4.460 0.000 0.000 0.406 15 C C 1.069 175.847 174.990 -0.352 0.000 1.312 15 C CA -0.378 58.473 59.018 -0.278 0.000 1.924 15 C CB -0.614 26.718 27.740 -0.680 0.000 2.578 15 C HN 0.914 nan 8.230 nan 0.000 0.580 16 R N 2.770 123.038 120.500 -0.386 0.000 2.727 16 R HA 0.262 4.602 4.340 0.000 0.000 0.410 16 R C -1.128 175.020 176.300 -0.253 0.000 1.101 16 R CA -0.017 55.693 56.100 -0.649 0.000 1.045 16 R CB 0.126 29.931 30.300 -0.825 0.000 1.380 16 R HN 0.768 nan 8.270 nan 0.000 0.587 17 D N 0.260 120.538 120.400 -0.203 0.000 2.349 17 D HA 0.098 4.738 4.640 0.000 0.000 0.224 17 D C -1.278 174.950 176.300 -0.121 0.000 1.323 17 D CA -0.278 53.711 54.000 -0.018 0.000 0.917 17 D CB 0.100 40.883 40.800 -0.027 0.000 1.524 17 D HN -0.122 nan 8.370 nan 0.000 0.505 18 F N 1.628 121.661 119.950 0.138 0.000 2.432 18 F HA 0.498 5.025 4.527 0.000 0.000 0.329 18 F C 1.411 177.275 175.800 0.106 0.000 1.076 18 F CA -0.586 57.485 58.000 0.118 0.000 1.018 18 F CB 1.363 40.432 39.000 0.115 0.000 1.201 18 F HN -0.156 nan 8.300 nan 0.000 0.489 19 K N 0.905 121.486 120.400 0.301 0.000 2.107 19 K HA 0.114 4.434 4.320 0.000 0.000 0.251 19 K C 0.660 177.381 176.600 0.201 0.000 1.012 19 K CA -0.413 55.998 56.287 0.206 0.000 0.920 19 K CB 0.485 33.091 32.500 0.177 0.000 1.033 19 K HN 0.603 nan 8.250 nan 0.000 0.478 20 N N 0.801 119.585 118.700 0.140 0.000 2.422 20 N HA -0.104 4.637 4.740 0.000 0.000 0.181 20 N C -0.088 175.476 175.510 0.091 0.000 1.080 20 N CA 0.502 53.616 53.050 0.107 0.000 0.893 20 N CB 0.005 38.541 38.487 0.082 0.000 0.973 20 N HN 0.473 nan 8.380 nan 0.000 0.456 24 S N -0.012 115.712 115.700 0.040 0.000 2.559 24 S HA 0.016 4.486 4.470 0.000 0.000 0.282 24 S C 0.692 175.298 174.600 0.010 0.000 1.336 24 S CA 0.274 58.491 58.200 0.029 0.000 1.037 24 S CB 0.537 63.758 63.200 0.036 0.000 0.853 24 S HN 0.384 nan 8.310 nan 0.000 0.523 25 D N 1.048 121.453 120.400 0.008 0.000 2.149 25 D HA -0.158 4.482 4.640 0.000 0.000 0.198 25 D C 1.775 178.075 176.300 -0.000 0.000 0.990 25 D CA 1.661 55.661 54.000 0.001 0.000 0.839 25 D CB -0.389 40.413 40.800 0.003 0.000 0.948 25 D HN 0.897 nan 8.370 nan 0.000 0.460 26 E N 0.295 120.498 120.200 0.005 0.000 2.070 26 E HA -0.193 4.157 4.350 0.000 0.000 0.197 26 E C 2.265 178.865 176.600 0.001 0.000 1.004 26 E CA 0.817 57.220 56.400 0.005 0.000 0.805 26 E CB -0.119 29.588 29.700 0.012 0.000 0.744 26 E HN 0.257 nan 8.360 nan 0.000 0.451 27 L N 0.402 121.626 121.223 0.002 0.000 2.044 27 L HA -0.158 4.182 4.340 0.000 0.000 0.205 27 L C 2.658 179.514 176.870 -0.024 0.000 1.075 27 L CA 0.644 55.479 54.840 -0.007 0.000 0.747 27 L CB -0.301 41.756 42.059 -0.004 0.000 0.903 27 L HN 0.219 nan 8.230 nan 0.000 0.435 28 L N -0.558 120.649 121.223 -0.027 0.000 2.042 28 L HA -0.261 4.080 4.340 0.000 0.000 0.210 28 L C 2.683 179.533 176.870 -0.032 0.000 1.076 28 L CA 1.156 55.974 54.840 -0.037 0.000 0.749 28 L CB -0.451 41.587 42.059 -0.034 0.000 0.893 28 L HN 0.317 nan 8.230 nan 0.000 0.432 29 Q N 0.095 119.882 119.800 -0.021 0.000 2.167 29 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 29 Q C 2.113 178.100 176.000 -0.021 0.000 0.970 29 Q CA 1.828 57.621 55.803 -0.018 0.000 0.855 29 Q CB -0.161 28.571 28.738 -0.009 0.000 0.911 29 Q HN 0.441 nan 8.270 nan 0.000 0.438 30 A N 0.039 122.847 122.820 -0.020 0.000 1.898 30 A HA -0.090 4.230 4.320 0.000 0.000 0.216 30 A C 2.099 179.663 177.584 -0.033 0.000 1.181 30 A CA 1.324 53.348 52.037 -0.021 0.000 0.620 30 A CB -0.637 18.354 19.000 -0.015 0.000 0.819 30 A HN 0.446 nan 8.150 nan 0.000 0.442 31 I N -0.104 120.441 120.570 -0.042 0.000 2.179 31 I HA -0.285 3.885 4.170 0.000 0.000 0.242 31 I C 2.981 179.056 176.117 -0.071 0.000 1.088 31 I CA 1.116 62.381 61.300 -0.059 0.000 1.357 31 I CB -0.403 37.558 38.000 -0.066 0.000 1.051 31 I HN 0.348 nan 8.210 nan 0.000 0.409 32 A N 0.519 123.302 122.820 -0.063 0.000 1.908 32 A HA -0.280 4.040 4.320 0.000 0.000 0.218 32 A C 2.221 179.769 177.584 -0.059 0.000 1.181 32 A CA 2.199 54.196 52.037 -0.066 0.000 0.627 32 A CB -0.578 18.394 19.000 -0.046 0.000 0.818 32 A HN 0.459 nan 8.150 nan 0.000 0.445 33 E N 0.270 120.446 120.200 -0.040 0.000 2.106 33 E HA -0.024 4.326 4.350 0.000 0.000 0.192 33 E C 1.961 178.539 176.600 -0.036 0.000 0.984 33 E CA 1.539 57.923 56.400 -0.026 0.000 0.806 33 E CB -0.466 29.225 29.700 -0.015 0.000 0.750 33 E HN 0.455 nan 8.360 nan 0.000 0.458 34 A N 1.036 123.826 122.820 -0.050 0.000 1.877 34 A HA -0.061 4.259 4.320 0.000 0.000 0.216 34 A C 2.496 180.023 177.584 -0.095 0.000 1.186 34 A CA 2.170 54.172 52.037 -0.059 0.000 0.620 34 A CB -1.206 17.758 19.000 -0.060 0.000 0.822 34 A HN 0.414 nan 8.150 nan 0.000 0.443 35 A N 0.866 123.604 122.820 -0.136 0.000 1.892 35 A HA -0.184 4.136 4.320 0.000 0.000 0.218 35 A C 2.080 179.489 177.584 -0.291 0.000 1.188 35 A CA 1.812 53.705 52.037 -0.241 0.000 0.631 35 A CB -0.984 17.854 19.000 -0.269 0.000 0.822 35 A HN 1.081 nan 8.150 nan 0.000 0.447 36 I N -3.148 117.329 120.570 -0.154 0.000 3.176 36 I HA -0.121 4.049 4.170 0.000 0.000 0.275 36 I C 1.582 177.761 176.117 0.104 0.000 1.298 36 I CA 1.318 62.623 61.300 0.009 0.000 1.445 36 I CB -0.391 37.683 38.000 0.123 0.000 1.075 36 I HN 0.302 nan 8.210 nan 0.000 0.482 37 Q N 1.768 121.578 119.800 0.016 0.000 2.403 37 Q HA 0.361 4.701 4.340 0.000 0.000 0.203 37 Q C 0.937 176.957 176.000 0.033 0.000 0.932 37 Q CA 0.008 55.832 55.803 0.035 0.000 0.945 37 Q CB 0.333 29.075 28.738 0.006 0.000 1.045 37 Q HN 0.669 nan 8.270 nan 0.000 0.511 38 A N 2.898 125.718 122.820 -0.001 0.000 2.462 38 A HA 0.283 4.603 4.320 0.000 0.000 0.243 38 A C -2.053 175.616 177.584 0.141 0.000 1.076 38 A CA -1.050 50.989 52.037 0.004 0.000 0.773 38 A CB -0.097 18.818 19.000 -0.141 0.000 1.010 38 A HN 0.036 nan 8.150 nan 0.000 0.493 39 P HA 0.434 nan 4.420 nan 0.000 0.278 39 P C -0.607 176.793 177.300 0.167 0.000 1.258 39 P CA -0.260 62.911 63.100 0.117 0.000 0.811 39 P CB 1.318 33.054 31.700 0.061 0.000 1.063 40 S N -1.308 114.473 115.700 0.135 0.000 2.537 40 S HA 0.644 5.114 4.470 0.000 0.000 0.270 40 S C 0.231 174.853 174.600 0.037 0.000 1.142 40 S CA -0.652 57.621 58.200 0.121 0.000 0.870 40 S CB 0.983 64.266 63.200 0.138 0.000 1.112 40 S HN 0.635 nan 8.310 nan 0.000 0.466 44 R N 0.432 120.845 120.500 -0.144 0.000 2.115 44 R HA 0.042 4.382 4.340 0.000 0.000 0.230 44 R C -0.075 176.010 176.300 -0.358 0.000 1.111 44 R CA 1.002 56.985 56.100 -0.195 0.000 0.976 44 R CB -0.509 29.700 30.300 -0.153 0.000 0.870 44 R HN 0.282 nan 8.270 nan 0.000 0.445 45 Q N 0.098 119.563 119.800 -0.558 0.000 2.431 45 Q HA -0.175 4.165 4.340 0.000 0.000 0.344 45 Q C -0.530 174.803 176.000 -1.112 0.000 1.384 45 Q CA 0.274 55.288 55.803 -1.315 0.000 0.984 45 Q CB -1.313 26.695 28.738 -1.215 0.000 1.204 45 Q HN 0.624 nan 8.270 nan 0.000 0.392 46 A N 1.341 123.739 122.820 -0.703 0.000 3.074 46 A HA 0.341 4.661 4.320 0.000 0.000 0.251 46 A C -0.026 177.483 177.584 -0.126 0.000 1.695 46 A CA -0.211 51.638 52.037 -0.313 0.000 1.343 46 A CB -0.529 18.315 19.000 -0.261 0.000 1.078 46 A HN 0.557 nan 8.150 nan 0.000 0.644 47 W N -0.981 120.376 121.300 0.095 0.000 3.005 47 W HA 0.739 5.399 4.660 0.000 0.000 0.343 47 W C -1.122 175.423 176.519 0.043 0.000 1.243 47 W CA -1.113 56.274 57.345 0.070 0.000 1.186 47 W CB 0.728 30.152 29.460 -0.060 0.000 1.453 47 W HN 0.021 nan 8.180 nan 0.000 0.575 48 R N 0.502 121.250 120.500 0.413 0.000 2.836 48 R HA 0.616 4.956 4.340 0.000 0.000 0.269 48 R C -1.430 174.922 176.300 0.087 0.000 1.010 48 R CA -1.217 55.022 56.100 0.231 0.000 0.930 48 R CB 2.275 32.584 30.300 0.014 0.000 1.218 48 R HN 0.368 nan 8.270 nan 0.000 0.473 49 V N 3.250 123.188 119.914 0.040 0.000 2.326 49 V HA 0.460 4.580 4.120 0.000 0.000 0.281 49 V C -0.062 176.021 176.094 -0.019 0.000 1.015 49 V CA -0.510 61.761 62.300 -0.049 0.000 0.823 49 V CB 1.171 32.944 31.823 -0.083 0.000 1.009 49 V HN 0.496 nan 8.190 nan 0.000 0.436 50 I N 5.299 125.861 120.570 -0.015 0.000 2.354 50 I HA 0.358 4.528 4.170 0.000 0.000 0.286 50 I C -0.234 175.888 176.117 0.007 0.000 1.007 50 I CA -0.744 60.571 61.300 0.026 0.000 1.167 50 I CB 1.870 39.927 38.000 0.096 0.000 1.320 50 I HN 0.248 nan 8.210 nan 0.000 0.458 51 V N 7.562 127.473 119.914 -0.004 0.000 2.389 51 V HA 0.151 4.271 4.120 0.000 0.000 0.264 51 V C 0.285 176.372 176.094 -0.011 0.000 1.049 51 V CA -0.466 61.821 62.300 -0.022 0.000 0.932 51 V CB 1.147 32.953 31.823 -0.028 0.000 1.011 51 V HN 0.390 nan 8.190 nan 0.000 0.475 52 V N 6.437 126.337 119.914 -0.024 0.000 2.318 52 V HA 0.308 4.428 4.120 0.000 0.000 0.271 52 V C 0.785 176.855 176.094 -0.039 0.000 1.030 52 V CA -0.350 61.938 62.300 -0.019 0.000 0.844 52 V CB 1.027 32.837 31.823 -0.023 0.000 1.015 52 V HN 0.874 nan 8.190 nan 0.000 0.460 53 K N 2.336 122.723 120.400 -0.021 0.000 2.358 53 K HA 0.173 4.493 4.320 0.000 0.000 0.200 53 K C 0.829 177.423 176.600 -0.010 0.000 1.030 53 K CA -0.168 56.106 56.287 -0.022 0.000 1.097 53 K CB 0.372 32.863 32.500 -0.014 0.000 0.862 53 K HN 0.546 nan 8.250 nan 0.000 0.534 54 N N 2.453 121.152 118.700 -0.002 0.000 2.405 54 N HA -0.026 4.714 4.740 0.000 0.000 0.260 54 N C 0.500 176.017 175.510 0.011 0.000 1.152 54 N CA 0.342 53.398 53.050 0.009 0.000 0.948 54 N CB 0.921 39.419 38.487 0.019 0.000 1.111 54 N HN 0.085 nan 8.380 nan 0.000 0.485 55 K N 2.981 123.390 120.400 0.014 0.000 2.032 55 K HA -0.227 4.093 4.320 0.000 0.000 0.209 55 K C 1.316 177.933 176.600 0.029 0.000 1.048 55 K CA 1.475 57.774 56.287 0.021 0.000 0.927 55 K CB 0.087 32.600 32.500 0.021 0.000 0.712 55 K HN 0.521 nan 8.250 nan 0.000 0.441 56 E N 0.919 121.135 120.200 0.028 0.000 2.110 56 E HA -0.149 4.201 4.350 0.000 0.000 0.193 56 E C 0.732 177.358 176.600 0.043 0.000 0.988 56 E CA 0.631 57.051 56.400 0.033 0.000 0.804 56 E CB -0.277 29.441 29.700 0.030 0.000 0.745 56 E HN 0.194 nan 8.360 nan 0.000 0.458 63 A N 1.388 124.099 122.820 -0.180 0.000 1.865 63 A HA -0.234 4.086 4.320 0.000 0.000 0.217 63 A C 1.961 179.505 177.584 -0.066 0.000 1.191 63 A CA 2.212 54.191 52.037 -0.097 0.000 0.623 63 A CB -0.663 18.311 19.000 -0.043 0.000 0.826 63 A HN 0.318 nan 8.150 nan 0.000 0.444 64 E N -0.225 119.949 120.200 -0.044 0.000 2.077 64 E HA -0.065 4.285 4.350 0.000 0.000 0.193 64 E C 2.018 178.610 176.600 -0.015 0.000 0.989 64 E CA 1.539 57.944 56.400 0.008 0.000 0.800 64 E CB -0.784 28.974 29.700 0.096 0.000 0.746 64 E HN 0.444 nan 8.360 nan 0.000 0.452 65 G N 0.661 109.403 108.800 -0.096 0.000 2.446 65 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 65 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 65 G C 1.623 176.491 174.900 -0.053 0.000 1.168 65 G CA 0.920 45.962 45.100 -0.096 0.000 0.771 65 G HN 0.294 nan 8.290 nan 0.000 0.551 66 L N 0.534 121.703 121.223 -0.090 0.000 2.017 66 L HA -0.090 4.250 4.340 0.000 0.000 0.208 66 L C 3.465 180.359 176.870 0.040 0.000 1.073 66 L CA 1.106 55.935 54.840 -0.018 0.000 0.745 66 L CB -0.467 41.583 42.059 -0.016 0.000 0.894 66 L HN 0.343 nan 8.230 nan 0.000 0.432 67 A N -0.742 122.085 122.820 0.012 0.000 1.917 67 A HA -0.320 4.000 4.320 0.000 0.000 0.219 67 A C 2.143 179.723 177.584 -0.006 0.000 1.182 67 A CA 1.831 53.860 52.037 -0.013 0.000 0.633 67 A CB -0.971 18.029 19.000 -0.000 0.000 0.819 67 A HN 0.498 nan 8.150 nan 0.000 0.448 68 Y N 0.546 120.806 120.300 -0.067 0.000 2.128 68 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 68 Y C 2.038 177.899 175.900 -0.064 0.000 1.154 68 Y CA 2.024 60.090 58.100 -0.057 0.000 1.149 68 Y CB -0.323 38.111 38.460 -0.044 0.000 0.976 68 Y HN 0.234 nan 8.280 nan 0.000 0.505 69 L N -0.549 120.657 121.223 -0.027 0.000 2.046 69 L HA -0.221 4.119 4.340 0.000 0.000 0.208 69 L C 2.768 179.558 176.870 -0.133 0.000 1.077 69 L CA 1.148 55.944 54.840 -0.072 0.000 0.747 69 L CB -1.125 40.953 42.059 0.031 0.000 0.896 69 L HN 0.322 nan 8.230 nan 0.000 0.432 70 A N 0.190 122.881 122.820 -0.214 0.000 1.978 70 A HA -0.018 4.302 4.320 0.000 0.000 0.220 70 A C 1.548 178.901 177.584 -0.384 0.000 1.170 70 A CA 1.392 53.074 52.037 -0.591 0.000 0.636 70 A CB -1.075 17.509 19.000 -0.692 0.000 0.810 70 A HN 0.411 nan 8.150 nan 0.000 0.448 74 D N 0.731 121.110 120.400 -0.035 0.000 2.422 74 D HA 0.347 4.987 4.640 0.000 0.000 0.227 74 D C 0.747 177.046 176.300 -0.002 0.000 1.190 74 D CA -0.076 53.918 54.000 -0.010 0.000 0.905 74 D CB 1.433 42.235 40.800 0.003 0.000 1.034 74 D HN 0.259 nan 8.370 nan 0.000 0.507 75 Q N 1.881 121.687 119.800 0.010 0.000 2.515 75 Q HA -0.013 4.327 4.340 0.000 0.000 0.212 75 Q C 1.479 177.537 176.000 0.096 0.000 0.970 75 Q CA 0.392 56.224 55.803 0.048 0.000 0.941 75 Q CB 0.101 28.867 28.738 0.046 0.000 0.998 75 Q HN 0.405 nan 8.270 nan 0.000 0.518 76 S N -0.437 115.301 115.700 0.063 0.000 2.392 76 S HA -0.259 4.211 4.470 0.000 0.000 0.225 76 S C 1.842 176.485 174.600 0.071 0.000 1.041 76 S CA 1.807 60.044 58.200 0.062 0.000 1.100 76 S CB -0.633 62.598 63.200 0.053 0.000 1.029 76 S HN 0.740 nan 8.310 nan 0.000 0.424 77 S N 0.686 116.432 115.700 0.078 0.000 2.400 77 S HA -0.187 4.283 4.470 0.000 0.000 0.232 77 S C 1.704 176.330 174.600 0.044 0.000 1.025 77 S CA 1.438 59.685 58.200 0.078 0.000 0.993 77 S CB -0.843 62.414 63.200 0.095 0.000 0.808 77 S HN 0.610 nan 8.310 nan 0.000 0.478 78 Y N 3.762 124.035 120.300 -0.045 0.000 2.145 78 Y HA -0.141 4.409 4.550 0.000 0.000 0.286 78 Y C 1.992 177.874 175.900 -0.030 0.000 1.145 78 Y CA 1.845 59.908 58.100 -0.063 0.000 1.148 78 Y CB -0.736 37.682 38.460 -0.070 0.000 0.981 78 Y HN 0.150 nan 8.280 nan 0.000 0.507 79 N N 0.434 119.100 118.700 -0.055 0.000 2.205 79 N HA -0.216 4.524 4.740 0.000 0.000 0.186 79 N C 2.217 177.663 175.510 -0.105 0.000 1.015 79 N CA 1.988 54.976 53.050 -0.104 0.000 0.862 79 N CB -0.681 37.817 38.487 0.017 0.000 0.986 79 N HN 0.566 nan 8.380 nan 0.000 0.429 80 R N 1.540 122.013 120.500 -0.046 0.000 2.070 80 R HA -0.004 4.336 4.340 0.000 0.000 0.232 80 R C 1.517 177.805 176.300 -0.020 0.000 1.138 80 R CA 0.817 56.918 56.100 0.001 0.000 0.936 80 R CB -1.333 29.005 30.300 0.064 0.000 0.839 80 R HN 0.063 nan 8.270 nan 0.000 0.429 84 R N 0.040 120.562 120.500 0.036 0.000 2.339 84 R HA 0.362 4.702 4.340 0.000 0.000 0.199 84 R C 1.667 178.036 176.300 0.115 0.000 1.018 84 R CA 1.405 57.565 56.100 0.100 0.000 1.036 84 R CB 0.251 30.674 30.300 0.205 0.000 0.899 84 R HN 0.939 nan 8.270 nan 0.000 0.473 85 G N -2.190 106.641 108.800 0.052 0.000 2.192 85 G HA2 -0.171 3.789 3.960 0.000 0.000 0.193 85 G HA3 -0.171 3.789 3.960 0.000 0.000 0.193 85 G C 0.705 175.610 174.900 0.007 0.000 0.999 85 G CA -0.310 44.819 45.100 0.048 0.000 0.659 85 G HN 0.525 nan 8.290 nan 0.000 0.503 86 G N -0.570 108.206 108.800 -0.040 0.000 2.166 86 G HA2 -0.284 3.676 3.960 0.000 0.000 0.260 86 G HA3 -0.284 3.676 3.960 0.000 0.000 0.260 86 G C 0.262 175.092 174.900 -0.116 0.000 0.986 86 G CA 1.149 46.187 45.100 -0.102 0.000 0.683 86 G HN 1.013 nan 8.290 nan 0.000 0.527 87 R N -0.697 119.735 120.500 -0.114 0.000 2.265 87 R HA 0.548 4.888 4.340 0.000 0.000 0.328 87 R C 1.104 177.139 176.300 -0.441 0.000 0.969 87 R CA -0.972 55.009 56.100 -0.198 0.000 0.832 87 R CB 1.165 31.421 30.300 -0.072 0.000 1.139 87 R HN 0.080 nan 8.270 nan 0.000 0.457 88 L N 2.441 123.358 121.223 -0.510 0.000 2.141 88 L HA -0.016 4.324 4.340 0.000 0.000 0.209 88 L C 0.803 177.332 176.870 -0.569 0.000 1.094 88 L CA 1.786 56.269 54.840 -0.595 0.000 0.763 88 L CB 0.041 41.665 42.059 -0.725 0.000 0.908 88 L HN 0.609 nan 8.230 nan 0.000 0.437 89 F N -2.401 117.312 119.950 -0.396 0.000 2.639 89 F HA 0.229 4.756 4.527 0.000 0.000 0.302 89 F C 0.214 175.992 175.800 -0.038 0.000 1.097 89 F CA -1.409 56.453 58.000 -0.230 0.000 1.294 89 F CB -1.160 37.766 39.000 -0.123 0.000 1.027 89 F HN -0.048 nan 8.300 nan 0.000 0.550 90 Y N -0.013 120.463 120.300 0.294 0.000 3.617 90 Y HA -0.147 4.403 4.550 0.000 0.000 0.215 90 Y C 1.676 177.784 175.900 0.347 0.000 1.178 90 Y CA 0.297 58.578 58.100 0.302 0.000 1.517 90 Y CB -1.989 36.698 38.460 0.379 0.000 1.457 90 Y HN 0.358 nan 8.280 nan 0.000 0.615 91 G N -1.746 107.235 108.800 0.303 0.000 2.148 91 G HA2 -0.032 3.928 3.960 0.000 0.000 0.254 91 G HA3 -0.032 3.928 3.960 0.000 0.000 0.254 91 G C 0.450 175.459 174.900 0.183 0.000 0.981 91 G CA 0.029 45.270 45.100 0.234 0.000 0.670 91 G HN 1.612 nan 8.290 nan 0.000 0.528 92 A N 0.637 123.480 122.820 0.038 0.000 2.511 92 A HA 0.571 4.891 4.320 0.000 0.000 0.242 92 A C 0.101 177.591 177.584 -0.156 0.000 1.069 92 A CA 0.042 51.856 52.037 -0.370 0.000 0.763 92 A CB 0.499 19.024 19.000 -0.791 0.000 1.001 92 A HN 0.246 nan 8.150 nan 0.000 0.498 93 P HA 0.111 nan 4.420 nan 0.000 0.251 93 P C 0.220 177.464 177.300 -0.094 0.000 1.223 93 P CA 0.807 63.869 63.100 -0.062 0.000 0.796 93 P CB -0.428 31.263 31.700 -0.016 0.000 1.068 97 V N 6.679 126.585 119.914 -0.013 0.000 2.439 97 V HA 0.370 4.490 4.120 0.000 0.000 0.282 97 V C -0.003 176.046 176.094 -0.075 0.000 1.039 97 V CA -0.542 61.780 62.300 0.038 0.000 0.913 97 V CB 1.887 33.851 31.823 0.234 0.000 0.983 97 V HN 0.398 nan 8.190 nan 0.000 0.460 98 V N 8.212 127.997 119.914 -0.215 0.000 2.275 98 V HA 0.317 4.437 4.120 0.000 0.000 0.272 98 V C -2.049 173.799 176.094 -0.410 0.000 1.028 98 V CA -1.565 60.570 62.300 -0.275 0.000 0.810 98 V CB 1.283 32.930 31.823 -0.294 0.000 1.043 98 V HN 0.743 nan 8.190 nan 0.000 0.453 99 P HA 0.467 nan 4.420 nan 0.000 0.277 99 P C -0.536 176.647 177.300 -0.195 0.000 1.240 99 P CA -0.175 62.564 63.100 -0.603 0.000 0.798 99 P CB 1.876 32.849 31.700 -1.212 0.000 0.979 100 I N -2.164 118.241 120.570 -0.274 0.000 3.108 100 I HA 0.564 4.734 4.170 0.000 0.000 0.312 100 I C -0.675 174.907 176.117 -0.891 0.000 1.095 100 I CA -1.219 59.850 61.300 -0.384 0.000 1.000 100 I CB 2.294 40.139 38.000 -0.258 0.000 1.229 100 I HN 0.032 nan 8.210 nan 0.000 0.454 101 D N 4.754 124.493 120.400 -1.101 0.000 2.393 101 D HA 0.292 4.932 4.640 0.000 0.000 0.232 101 D C -1.671 174.295 176.300 -0.556 0.000 1.192 101 D CA -2.361 51.007 54.000 -1.054 0.000 0.882 101 D CB 1.360 41.645 40.800 -0.858 0.000 1.038 101 D HN 0.358 nan 8.370 nan 0.000 0.499 102 P HA -0.087 nan 4.420 nan 0.000 0.230 102 P C 1.038 177.902 177.300 -0.727 0.000 1.158 102 P CA 0.772 63.615 63.100 -0.428 0.000 0.769 102 P CB -0.112 31.425 31.700 -0.272 0.000 0.807 103 T N -3.856 110.338 114.554 -0.601 0.000 3.118 103 T HA -0.008 4.342 4.350 0.000 0.000 0.260 103 T C 1.339 175.697 174.700 -0.570 0.000 1.139 103 T CA 0.560 62.259 62.100 -0.668 0.000 1.085 103 T CB -0.656 68.045 68.868 -0.278 0.000 0.934 103 T HN 0.213 nan 8.240 nan 0.000 0.518 104 Q N 0.039 119.571 119.800 -0.447 0.000 2.175 104 Q HA 0.235 4.575 4.340 0.000 0.000 0.225 104 Q C -0.204 175.740 176.000 -0.093 0.000 0.837 104 Q CA -0.640 55.051 55.803 -0.187 0.000 1.032 104 Q CB -0.110 28.535 28.738 -0.155 0.000 1.137 104 Q HN 0.523 nan 8.270 nan 0.000 0.483 105 Y N 0.793 121.052 120.300 -0.069 0.000 1.336 105 Y HA -0.471 4.079 4.550 0.000 0.000 0.086 105 Y C 2.196 178.068 175.900 -0.047 0.000 0.602 105 Y CA 1.720 59.788 58.100 -0.053 0.000 0.281 105 Y CB -1.682 36.757 38.460 -0.035 0.000 0.528 105 Y HN 0.329 nan 8.280 nan 0.000 0.813 106 G N -0.493 108.411 108.800 0.174 0.000 2.421 106 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 106 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 106 G C -0.861 174.062 174.900 0.038 0.000 1.171 106 G CA 1.485 46.630 45.100 0.075 0.000 0.775 106 G HN 0.455 nan 8.290 nan 0.000 0.543 107 P HA 0.016 nan 4.420 nan 0.000 0.217 107 P C 2.133 179.434 177.300 0.003 0.000 1.150 107 P CA 1.747 64.856 63.100 0.015 0.000 0.832 107 P CB -0.111 31.595 31.700 0.010 0.000 0.787 108 A N -0.701 122.107 122.820 -0.020 0.000 1.969 108 A HA -0.136 4.184 4.320 0.000 0.000 0.218 108 A C 2.182 179.756 177.584 -0.018 0.000 1.169 108 A CA 1.257 53.271 52.037 -0.039 0.000 0.635 108 A CB -1.575 17.352 19.000 -0.123 0.000 0.810 108 A HN 0.119 nan 8.150 nan 0.000 0.445 109 L N -0.622 120.588 121.223 -0.022 0.000 2.056 109 L HA -0.142 4.198 4.340 0.000 0.000 0.207 109 L C 2.510 179.372 176.870 -0.014 0.000 1.078 109 L CA 0.946 55.771 54.840 -0.025 0.000 0.749 109 L CB -0.479 41.574 42.059 -0.011 0.000 0.901 109 L HN 0.246 nan 8.230 nan 0.000 0.433 110 V N -0.243 119.672 119.914 0.001 0.000 2.343 110 V HA -0.288 3.832 4.120 0.000 0.000 0.247 110 V C 2.054 178.157 176.094 0.015 0.000 1.051 110 V CA 1.897 64.199 62.300 0.004 0.000 1.036 110 V CB -0.565 31.263 31.823 0.009 0.000 0.654 110 V HN 0.442 nan 8.190 nan 0.000 0.451 111 D N -0.825 119.605 120.400 0.050 0.000 2.178 111 D HA -0.171 4.469 4.640 0.000 0.000 0.201 111 D C 2.144 178.490 176.300 0.077 0.000 0.980 111 D CA 1.528 55.600 54.000 0.120 0.000 0.842 111 D CB -0.630 40.307 40.800 0.229 0.000 0.948 111 D HN 0.514 nan 8.370 nan 0.000 0.472 112 C N 0.916 120.233 119.300 0.027 0.000 2.413 112 C HA -0.046 4.414 4.460 0.000 0.000 0.276 112 C C 2.898 177.813 174.990 -0.124 0.000 1.236 112 C CA 1.566 60.537 59.018 -0.078 0.000 1.735 112 C CB -1.141 26.537 27.740 -0.102 0.000 2.031 112 C HN 0.425 nan 8.230 nan 0.000 0.474 113 G N 0.231 108.983 108.800 -0.080 0.000 2.418 113 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 113 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 113 G C 1.551 176.402 174.900 -0.082 0.000 1.158 113 G CA 1.132 46.185 45.100 -0.077 0.000 0.771 113 G HN 0.606 nan 8.290 nan 0.000 0.545 114 I N 0.161 120.691 120.570 -0.066 0.000 2.163 114 I HA -0.158 4.012 4.170 0.000 0.000 0.243 114 I C 2.638 178.681 176.117 -0.124 0.000 1.085 114 I CA 0.884 62.146 61.300 -0.064 0.000 1.347 114 I CB -0.167 37.821 38.000 -0.020 0.000 1.044 114 I HN 0.200 nan 8.210 nan 0.000 0.408 115 L N -0.031 121.066 121.223 -0.209 0.000 2.027 115 L HA -0.224 4.116 4.340 0.000 0.000 0.206 115 L C 2.650 179.357 176.870 -0.272 0.000 1.074 115 L CA 1.574 56.204 54.840 -0.350 0.000 0.745 115 L CB -0.211 41.424 42.059 -0.707 0.000 0.898 115 L HN 0.313 nan 8.230 nan 0.000 0.433 116 C N -0.321 118.844 119.300 -0.225 0.000 2.422 116 C HA -0.161 4.299 4.460 0.000 0.000 0.279 116 C C 2.687 177.601 174.990 -0.126 0.000 1.305 116 C CA 1.045 59.960 59.018 -0.172 0.000 1.757 116 C CB -0.877 26.776 27.740 -0.145 0.000 1.962 116 C HN 0.655 nan 8.230 nan 0.000 0.499 117 Q N 0.988 120.723 119.800 -0.107 0.000 2.230 117 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 117 Q C 1.957 177.909 176.000 -0.080 0.000 0.963 117 Q CA 2.084 57.842 55.803 -0.076 0.000 0.866 117 Q CB -0.485 28.220 28.738 -0.055 0.000 0.931 117 Q HN 0.625 nan 8.270 nan 0.000 0.452 118 T N 0.605 115.096 114.554 -0.104 0.000 2.777 118 T HA -0.065 4.285 4.350 0.000 0.000 0.266 118 T C 1.702 176.342 174.700 -0.101 0.000 1.040 118 T CA 1.382 63.423 62.100 -0.099 0.000 1.141 118 T CB -0.195 68.600 68.868 -0.123 0.000 0.868 118 T HN 0.263 nan 8.240 nan 0.000 0.444 119 I N 1.460 121.955 120.570 -0.125 0.000 2.179 119 I HA -0.188 3.982 4.170 0.000 0.000 0.242 119 I C 2.982 179.047 176.117 -0.088 0.000 1.088 119 I CA 1.235 62.466 61.300 -0.114 0.000 1.357 119 I CB -0.518 37.401 38.000 -0.134 0.000 1.051 119 I HN 0.200 nan 8.210 nan 0.000 0.409 120 A N 0.862 123.633 122.820 -0.082 0.000 1.902 120 A HA -0.144 4.176 4.320 0.000 0.000 0.217 120 A C 2.290 179.839 177.584 -0.058 0.000 1.181 120 A CA 1.433 53.428 52.037 -0.069 0.000 0.623 120 A CB -0.779 18.184 19.000 -0.062 0.000 0.818 120 A HN 0.387 nan 8.150 nan 0.000 0.443 121 L N -1.030 120.163 121.223 -0.050 0.000 2.072 121 L HA -0.108 4.232 4.340 0.000 0.000 0.205 121 L C 3.107 179.956 176.870 -0.034 0.000 1.079 121 L CA 0.909 55.728 54.840 -0.035 0.000 0.752 121 L CB -0.632 41.410 42.059 -0.029 0.000 0.906 121 L HN 0.412 nan 8.230 nan 0.000 0.436 122 A N 0.374 123.169 122.820 -0.043 0.000 1.883 122 A HA -0.209 4.111 4.320 0.000 0.000 0.217 122 A C 2.552 180.113 177.584 -0.037 0.000 1.186 122 A CA 1.941 53.954 52.037 -0.039 0.000 0.624 122 A CB -0.788 18.183 19.000 -0.050 0.000 0.822 122 A HN 0.395 nan 8.150 nan 0.000 0.444 123 A N -1.022 121.769 122.820 -0.049 0.000 1.865 123 A HA -0.121 4.199 4.320 0.000 0.000 0.217 123 A C 2.320 179.883 177.584 -0.035 0.000 1.191 123 A CA 2.433 54.441 52.037 -0.050 0.000 0.623 123 A CB -1.478 17.484 19.000 -0.063 0.000 0.826 123 A HN 0.438 nan 8.150 nan 0.000 0.444 124 T N 0.720 115.252 114.554 -0.037 0.000 2.720 124 T HA -0.179 4.171 4.350 0.000 0.000 0.268 124 T C 2.230 176.935 174.700 0.007 0.000 1.037 124 T CA 2.109 64.198 62.100 -0.018 0.000 1.144 124 T CB -0.500 68.356 68.868 -0.020 0.000 0.864 124 T HN 0.813 nan 8.240 nan 0.000 0.444 125 S N 0.991 116.691 115.700 0.000 0.000 2.474 125 S HA 0.080 4.550 4.470 0.000 0.000 0.235 125 S C 1.695 176.304 174.600 0.015 0.000 0.997 125 S CA 0.589 58.794 58.200 0.008 0.000 0.949 125 S CB -0.508 62.692 63.200 0.000 0.000 0.766 125 S HN 0.471 nan 8.310 nan 0.000 0.517 126 L N 0.660 121.890 121.223 0.012 0.000 2.640 126 L HA 0.398 4.738 4.340 0.000 0.000 0.230 126 L C 1.742 178.644 176.870 0.053 0.000 1.123 126 L CA 0.322 55.176 54.840 0.023 0.000 0.900 126 L CB -0.038 42.025 42.059 0.006 0.000 1.146 126 L HN 0.562 nan 8.230 nan 0.000 0.484 127 G N 0.360 109.197 108.800 0.061 0.000 2.176 127 G HA2 -0.231 3.730 3.960 0.000 0.000 0.253 127 G HA3 -0.231 3.730 3.960 0.000 0.000 0.253 127 G C 0.242 175.210 174.900 0.114 0.000 0.979 127 G CA -0.401 44.767 45.100 0.115 0.000 0.641 127 G HN 0.138 nan 8.290 nan 0.000 0.530 128 I N 1.879 122.450 120.570 0.002 0.000 2.312 128 I HA 0.576 4.746 4.170 0.000 0.000 0.291 128 I C 1.128 177.219 176.117 -0.042 0.000 1.031 128 I CA -0.557 60.682 61.300 -0.102 0.000 1.293 128 I CB 0.572 38.492 38.000 -0.133 0.000 1.403 128 I HN 0.342 nan 8.210 nan 0.000 0.484 129 A N 6.857 129.678 122.820 0.000 0.000 2.386 129 A HA 0.539 4.859 4.320 0.000 0.000 0.248 129 A C 0.175 177.822 177.584 0.106 0.000 1.082 129 A CA -0.174 51.837 52.037 -0.042 0.000 0.789 129 A CB 0.226 19.185 19.000 -0.069 0.000 1.025 129 A HN 0.950 nan 8.150 nan 0.000 0.490 130 N N -0.877 117.815 118.700 -0.014 0.000 3.046 130 N HA 0.713 5.453 4.740 0.000 0.000 0.243 130 N C -0.985 174.566 175.510 0.067 0.000 1.452 130 N CA -0.658 52.462 53.050 0.116 0.000 0.882 130 N CB 1.218 39.694 38.487 -0.018 0.000 1.425 130 N HN 0.782 nan 8.380 nan 0.000 0.517 134 G N 1.929 110.811 108.800 0.137 0.000 2.511 134 G HA2 -0.028 3.932 3.960 0.000 0.000 0.217 134 G HA3 -0.028 3.932 3.960 0.000 0.000 0.217 134 G C 0.828 175.862 174.900 0.223 0.000 1.133 134 G CA 0.771 45.998 45.100 0.210 0.000 0.792 134 G HN 0.790 nan 8.290 nan 0.000 0.539 135 Y N 1.796 122.189 120.300 0.156 0.000 2.574 135 Y HA -0.012 4.538 4.550 0.000 0.000 0.294 135 Y C 2.955 178.898 175.900 0.071 0.000 1.142 135 Y CA 0.555 58.713 58.100 0.097 0.000 1.314 135 Y CB -0.870 37.651 38.460 0.101 0.000 0.991 135 Y HN 0.111 nan 8.280 nan 0.000 0.555 136 T N -1.000 113.713 114.554 0.264 0.000 2.803 136 T HA -0.184 4.166 4.350 0.000 0.000 0.269 136 T C 2.307 176.816 174.700 -0.317 0.000 1.052 136 T CA 1.438 63.619 62.100 0.135 0.000 1.136 136 T CB -0.695 68.238 68.868 0.108 0.000 0.864 136 T HN 0.559 nan 8.240 nan 0.000 0.467 137 G N 1.240 109.520 108.800 -0.866 0.000 2.470 137 G HA2 -0.106 3.854 3.960 0.000 0.000 0.220 137 G HA3 -0.106 3.854 3.960 0.000 0.000 0.220 137 G C 1.406 176.206 174.900 -0.167 0.000 1.121 137 G CA 0.292 44.847 45.100 -0.907 0.000 0.766 137 G HN 0.467 nan 8.290 nan 0.000 0.553 138 L N 0.527 121.696 121.223 -0.090 0.000 2.187 138 L HA -0.087 4.253 4.340 0.000 0.000 0.213 138 L C 3.282 180.050 176.870 -0.169 0.000 1.100 138 L CA 0.771 55.524 54.840 -0.145 0.000 0.765 138 L CB -0.342 41.676 42.059 -0.069 0.000 0.904 138 L HN 0.295 nan 8.230 nan 0.000 0.437 139 A N -0.241 122.513 122.820 -0.110 0.000 2.076 139 A HA -0.167 4.154 4.320 0.000 0.000 0.220 139 A C 1.769 179.232 177.584 -0.202 0.000 1.160 139 A CA 1.513 53.423 52.037 -0.212 0.000 0.653 139 A CB -0.555 18.123 19.000 -0.536 0.000 0.801 139 A HN 0.413 nan 8.150 nan 0.000 0.455 140 F N -1.293 118.598 119.950 -0.097 0.000 2.731 140 F HA 0.346 4.873 4.527 0.000 0.000 0.298 140 F C 2.367 178.092 175.800 -0.124 0.000 1.106 140 F CA 0.104 58.084 58.000 -0.034 0.000 1.329 140 F CB -0.182 38.816 39.000 -0.002 0.000 1.100 140 F HN 0.192 nan 8.300 nan 0.000 0.592 141 A N 0.265 122.991 122.820 -0.156 0.000 1.972 141 A HA -0.182 4.138 4.320 0.000 0.000 0.219 141 A C 2.309 179.756 177.584 -0.230 0.000 1.169 141 A CA 2.031 53.846 52.037 -0.369 0.000 0.635 141 A CB -0.999 17.358 19.000 -1.072 0.000 0.810 141 A HN 0.360 nan 8.150 nan 0.000 0.446 142 S N -2.049 113.564 115.700 -0.146 0.000 2.489 142 S HA 0.315 4.785 4.470 0.000 0.000 0.228 142 S C 1.671 176.301 174.600 0.050 0.000 0.995 142 S CA 1.159 59.400 58.200 0.069 0.000 0.934 142 S CB -0.405 62.874 63.200 0.131 0.000 0.771 142 S HN 1.868 nan 8.310 nan 0.000 0.522 143 G N 1.459 110.280 108.800 0.035 0.000 2.245 143 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 143 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 143 G C 0.687 175.596 174.900 0.014 0.000 0.985 143 G CA 0.596 45.727 45.100 0.051 0.000 0.625 143 G HN 0.540 nan 8.290 nan 0.000 0.536 144 L N -0.996 120.224 121.223 -0.006 0.000 2.217 144 L HA 0.166 4.506 4.340 0.000 0.000 0.211 144 L C 2.544 179.349 176.870 -0.108 0.000 1.107 144 L CA 1.324 56.140 54.840 -0.040 0.000 0.783 144 L CB -0.111 41.933 42.059 -0.025 0.000 0.919 144 L HN 0.243 nan 8.230 nan 0.000 0.442 145 R N -1.189 119.219 120.500 -0.154 0.000 2.600 145 R HA 0.284 4.624 4.340 0.000 0.000 0.392 145 R C 1.610 177.692 176.300 -0.364 0.000 1.032 145 R CA 0.346 56.230 56.100 -0.361 0.000 1.139 145 R CB 0.598 30.574 30.300 -0.541 0.000 1.400 145 R HN 0.110 nan 8.270 nan 0.000 0.566 146 A N 1.375 124.123 122.820 -0.119 0.000 1.897 146 A HA -0.165 4.155 4.320 0.000 0.000 0.215 146 A C 1.971 179.572 177.584 0.028 0.000 1.181 146 A CA 1.229 53.297 52.037 0.052 0.000 0.620 146 A CB -0.134 19.037 19.000 0.284 0.000 0.821 146 A HN 0.344 nan 8.150 nan 0.000 0.443 147 E N -0.217 119.968 120.200 -0.024 0.000 2.038 147 E HA -0.267 4.083 4.350 0.000 0.000 0.195 147 E C 2.054 178.588 176.600 -0.110 0.000 1.000 147 E CA 1.453 57.835 56.400 -0.030 0.000 0.803 147 E CB -0.185 29.497 29.700 -0.031 0.000 0.750 147 E HN 0.745 nan 8.360 nan 0.000 0.448 148 E N -0.607 119.456 120.200 -0.228 0.000 2.058 148 E HA -0.217 4.133 4.350 0.000 0.000 0.194 148 E C 1.854 178.275 176.600 -0.300 0.000 0.997 148 E CA 1.459 57.670 56.400 -0.315 0.000 0.801 148 E CB -0.174 29.224 29.700 -0.503 0.000 0.746 148 E HN 0.252 nan 8.360 nan 0.000 0.450 149 F N 0.933 120.728 119.950 -0.259 0.000 2.206 149 F HA -0.057 4.470 4.527 0.000 0.000 0.298 149 F C 2.746 178.353 175.800 -0.321 0.000 1.090 149 F CA 0.971 58.776 58.000 -0.325 0.000 1.323 149 F CB -0.701 37.927 39.000 -0.619 0.000 1.028 149 F HN -0.007 nan 8.300 nan 0.000 0.492 150 S N -0.187 115.414 115.700 -0.165 0.000 2.370 150 S HA -0.210 4.260 4.470 0.000 0.000 0.226 150 S C 2.267 176.740 174.600 -0.212 0.000 1.033 150 S CA 1.562 59.451 58.200 -0.519 0.000 1.011 150 S CB -0.325 62.770 63.200 -0.175 0.000 0.852 150 S HN 0.262 nan 8.310 nan 0.000 0.457 151 K N 0.913 121.266 120.400 -0.079 0.000 2.057 151 K HA 0.115 4.435 4.320 0.000 0.000 0.206 151 K C 2.215 178.816 176.600 0.001 0.000 1.050 151 K CA 0.845 57.122 56.287 -0.017 0.000 0.935 151 K CB -0.365 32.120 32.500 -0.026 0.000 0.715 151 K HN 0.449 nan 8.250 nan 0.000 0.439 152 R N 0.125 120.623 120.500 -0.003 0.000 2.115 152 R HA 0.120 4.460 4.340 0.000 0.000 0.230 152 R C 2.350 178.687 176.300 0.062 0.000 1.111 152 R CA 1.209 57.332 56.100 0.037 0.000 0.976 152 R CB -0.306 30.039 30.300 0.075 0.000 0.870 152 R HN 0.223 nan 8.270 nan 0.000 0.445 153 L N -0.843 120.416 121.223 0.059 0.000 2.418 153 L HA 0.144 4.484 4.340 0.000 0.000 0.218 153 L C 0.992 177.990 176.870 0.212 0.000 1.125 153 L CA 0.523 55.448 54.840 0.143 0.000 0.835 153 L CB 0.142 42.320 42.059 0.197 0.000 0.953 153 L HN 0.459 nan 8.230 nan 0.000 0.454 154 G N -0.274 108.629 108.800 0.173 0.000 2.204 154 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 154 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 154 G C 0.010 175.081 174.900 0.286 0.000 1.062 154 G CA -0.634 44.571 45.100 0.175 0.000 0.798 154 G HN 0.004 nan 8.290 nan 0.000 0.496 155 F N 0.530 120.516 119.950 0.060 0.000 2.553 155 F HA 0.376 4.903 4.527 0.000 0.000 0.356 155 F C -0.867 174.900 175.800 -0.055 0.000 1.142 155 F CA -2.006 56.015 58.000 0.034 0.000 1.322 155 F CB 0.027 39.104 39.000 0.128 0.000 1.126 155 F HN -0.007 nan 8.300 nan 0.000 0.599 156 P HA 0.050 nan 4.420 nan 0.000 0.272 156 P C -0.404 176.888 177.300 -0.014 0.000 1.223 156 P CA -0.468 62.503 63.100 -0.215 0.000 0.784 156 P CB 0.432 31.700 31.700 -0.720 0.000 0.923 157 E N 0.695 120.912 120.200 0.028 0.000 2.414 157 E HA 0.178 4.528 4.350 0.000 0.000 0.263 157 E C 1.089 177.796 176.600 0.177 0.000 1.000 157 E CA 0.957 57.418 56.400 0.103 0.000 0.914 157 E CB -0.262 29.476 29.700 0.064 0.000 0.948 157 E HN 0.747 nan 8.360 nan 0.000 0.444 158 G N 3.193 112.108 108.800 0.192 0.000 2.253 158 G HA2 -0.311 3.649 3.960 0.000 0.000 0.251 158 G HA3 -0.311 3.649 3.960 0.000 0.000 0.251 158 G C -0.190 174.847 174.900 0.228 0.000 0.998 158 G CA 0.339 45.547 45.100 0.180 0.000 0.621 158 G HN 0.531 nan 8.290 nan 0.000 0.524 159 Y N 1.534 121.867 120.300 0.055 0.000 2.379 159 Y HA 0.561 5.112 4.550 0.000 0.000 0.337 159 Y C 0.866 176.833 175.900 0.111 0.000 1.238 159 Y CA 0.084 58.191 58.100 0.012 0.000 1.405 159 Y CB 1.110 39.523 38.460 -0.078 0.000 1.310 159 Y HN 0.625 nan 8.280 nan 0.000 0.569 160 A N 2.496 125.362 122.820 0.077 0.000 2.479 160 A HA 0.567 4.887 4.320 0.000 0.000 0.296 160 A C -1.462 176.114 177.584 -0.014 0.000 1.121 160 A CA -0.840 51.269 52.037 0.119 0.000 0.743 160 A CB 0.559 19.578 19.000 0.032 0.000 1.323 160 A HN 0.595 nan 8.150 nan 0.000 0.415 161 F N 1.390 121.258 119.950 -0.137 0.000 2.578 161 F HA 0.431 4.958 4.527 0.000 0.000 0.376 161 F C 1.084 176.773 175.800 -0.185 0.000 1.085 161 F CA 1.389 59.234 58.000 -0.258 0.000 1.260 161 F CB 0.795 39.455 39.000 -0.566 0.000 1.095 161 F HN 0.570 nan 8.300 nan 0.000 0.573 162 G N 3.802 112.011 108.800 -0.985 0.000 2.765 162 G HA2 0.208 4.168 3.960 0.000 0.000 0.218 162 G HA3 0.208 4.168 3.960 0.000 0.000 0.218 162 G C -0.635 173.695 174.900 -0.949 0.000 1.271 162 G CA 0.685 45.370 45.100 -0.692 0.000 0.865 162 G HN 0.811 nan 8.290 nan 0.000 0.604 163 C N -0.995 117.633 119.300 -1.120 0.000 3.314 163 C HA 0.769 5.229 4.460 0.000 0.000 0.344 163 C C -0.981 173.744 174.990 -0.442 0.000 1.461 163 C CA 0.189 58.820 59.018 -0.644 0.000 1.249 163 C CB 1.106 28.693 27.740 -0.255 0.000 1.632 163 C HN 0.939 nan 8.230 nan 0.000 0.452 164 S N 0.575 116.256 115.700 -0.031 0.000 2.579 164 S HA 0.847 5.317 4.470 0.000 0.000 0.272 164 S C -1.853 172.734 174.600 -0.021 0.000 1.141 164 S CA -0.533 57.670 58.200 0.005 0.000 0.843 164 S CB 1.338 64.635 63.200 0.162 0.000 1.122 164 S HN 1.068 nan 8.310 nan 0.000 0.468 165 V N 2.303 122.177 119.914 -0.067 0.000 2.483 165 V HA 0.441 4.561 4.120 0.000 0.000 0.297 165 V C -0.425 175.604 176.094 -0.109 0.000 1.027 165 V CA -0.719 61.540 62.300 -0.069 0.000 0.855 165 V CB 1.306 33.079 31.823 -0.084 0.000 0.995 165 V HN 0.889 nan 8.190 nan 0.000 0.424 166 L N 5.667 126.828 121.223 -0.104 0.000 2.371 166 L HA 0.577 4.917 4.340 0.000 0.000 0.272 166 L C -0.539 176.177 176.870 -0.257 0.000 1.124 166 L CA -0.163 54.531 54.840 -0.243 0.000 0.816 166 L CB 0.858 42.769 42.059 -0.248 0.000 1.129 166 L HN 0.438 nan 8.230 nan 0.000 0.448 167 L N 1.904 122.904 121.223 -0.371 0.000 2.388 167 L HA 0.952 5.293 4.340 0.000 0.000 0.264 167 L C 0.127 176.825 176.870 -0.287 0.000 0.998 167 L CA -0.492 54.208 54.840 -0.233 0.000 0.817 167 L CB 2.150 44.116 42.059 -0.154 0.000 1.338 167 L HN 0.793 nan 8.230 nan 0.000 0.414 168 G N -0.451 108.327 108.800 -0.037 0.000 2.324 168 G HA2 0.201 4.161 3.960 0.000 0.000 0.293 168 G HA3 0.201 4.161 3.960 0.000 0.000 0.293 168 G C -1.934 173.039 174.900 0.121 0.000 1.297 168 G CA -0.785 44.353 45.100 0.062 0.000 0.853 168 G HN 0.460 nan 8.290 nan 0.000 0.535 169 H N -0.084 119.142 119.070 0.259 0.000 2.472 169 H HA 0.667 5.223 4.556 0.000 0.000 0.335 169 H C 0.635 176.053 175.328 0.149 0.000 1.136 169 H CA 0.474 56.622 56.048 0.167 0.000 1.264 169 H CB 1.748 31.573 29.762 0.105 0.000 1.486 169 H HN 0.802 nan 8.280 nan 0.000 0.517 170 A N 2.352 125.284 122.820 0.187 0.000 2.362 170 A HA 0.013 4.333 4.320 0.000 0.000 0.276 170 A C 1.332 178.945 177.584 0.048 0.000 1.153 170 A CA -0.393 51.656 52.037 0.020 0.000 0.813 170 A CB 0.064 19.099 19.000 0.058 0.000 1.081 170 A HN 0.808 nan 8.150 nan 0.000 0.507 171 N N 1.366 120.078 118.700 0.019 0.000 2.171 171 N HA -0.041 4.699 4.740 0.000 0.000 0.184 171 N C 0.515 176.027 175.510 0.004 0.000 1.021 171 N CA 1.970 55.042 53.050 0.036 0.000 0.854 171 N CB 0.159 38.681 38.487 0.058 0.000 0.994 171 N HN 0.632 nan 8.380 nan 0.000 0.426 172 T N -1.419 113.118 114.554 -0.028 0.000 2.903 172 T HA 0.467 4.818 4.350 0.000 0.000 0.299 172 T C -1.157 173.507 174.700 -0.060 0.000 1.093 172 T CA -0.609 61.466 62.100 -0.041 0.000 1.002 172 T CB 1.430 70.274 68.868 -0.040 0.000 1.127 172 T HN -0.058 nan 8.240 nan 0.000 0.488 173 T N 3.212 117.704 114.554 -0.104 0.000 2.925 173 T HA 0.731 5.081 4.350 0.000 0.000 0.285 173 T C -1.072 173.449 174.700 -0.298 0.000 1.021 173 T CA -0.739 61.217 62.100 -0.240 0.000 1.042 173 T CB 0.942 69.651 68.868 -0.264 0.000 1.037 173 T HN 0.742 nan 8.240 nan 0.000 0.481 174 K N 1.480 121.578 120.400 -0.503 0.000 2.527 174 K HA 0.650 4.971 4.320 0.000 0.000 0.260 174 K C -3.207 173.161 176.600 -0.387 0.000 0.937 174 K CA -2.059 54.044 56.287 -0.306 0.000 0.826 174 K CB 1.602 34.029 32.500 -0.122 0.000 1.359 174 K HN 0.210 nan 8.250 nan 0.000 0.434 175 P HA 0.205 nan 4.420 nan 0.000 0.272 175 P C -2.398 174.873 177.300 -0.048 0.000 1.223 175 P CA -1.033 61.972 63.100 -0.159 0.000 0.784 175 P CB -0.228 31.409 31.700 -0.105 0.000 0.923 176 P HA 0.046 nan 4.420 nan 0.000 0.274 176 P C 0.062 177.370 177.300 0.013 0.000 1.260 176 P CA 0.018 63.149 63.100 0.051 0.000 0.793 176 P CB 0.016 31.716 31.700 -0.001 0.000 1.048 177 H N -1.160 117.926 119.070 0.027 0.000 2.897 177 H HA 0.102 4.659 4.556 0.000 0.000 0.347 177 H C -0.530 174.803 175.328 0.009 0.000 1.068 177 H CA -0.436 55.619 56.048 0.013 0.000 1.426 177 H CB -0.323 29.446 29.762 0.012 0.000 1.410 177 H HN 0.014 nan 8.280 nan 0.000 0.597 178 V N 5.579 125.498 119.914 0.009 0.000 2.479 178 V HA 0.069 4.189 4.120 0.000 0.000 0.281 178 V C -1.686 174.403 176.094 -0.007 0.000 1.031 178 V CA -1.164 61.112 62.300 -0.041 0.000 1.038 178 V CB 0.210 32.036 31.823 0.005 0.000 0.981 178 V HN 0.735 nan 8.190 nan 0.000 0.478 179 P HA 0.149 nan 4.420 nan 0.000 0.271 179 P C -0.653 176.676 177.300 0.048 0.000 1.220 179 P CA -0.217 62.886 63.100 0.006 0.000 0.768 179 P CB 0.375 32.050 31.700 -0.041 0.000 0.848 180 D N 2.481 122.930 120.400 0.081 0.000 2.441 180 D HA 0.059 4.699 4.640 0.000 0.000 0.221 180 D C 0.709 177.035 176.300 0.043 0.000 1.156 180 D CA -0.231 53.803 54.000 0.056 0.000 0.896 180 D CB 0.411 41.245 40.800 0.056 0.000 1.028 180 D HN 0.122 nan 8.370 nan 0.000 0.509 181 K N 2.083 122.504 120.400 0.035 0.000 2.360 181 K HA -0.142 4.178 4.320 0.000 0.000 0.201 181 K C 0.992 177.615 176.600 0.037 0.000 1.046 181 K CA 0.748 57.056 56.287 0.036 0.000 0.945 181 K CB 0.217 32.737 32.500 0.035 0.000 0.750 181 K HN 0.375 nan 8.250 nan 0.000 0.464 182 D N 1.210 121.629 120.400 0.032 0.000 2.263 182 D HA -0.107 4.533 4.640 0.000 0.000 0.208 182 D C 1.202 177.516 176.300 0.023 0.000 0.971 182 D CA 0.998 55.016 54.000 0.029 0.000 0.867 182 D CB 0.253 41.068 40.800 0.025 0.000 0.929 182 D HN 0.045 nan 8.370 nan 0.000 0.492 183 K N -0.411 120.000 120.400 0.019 0.000 2.525 183 K HA 0.071 4.391 4.320 0.000 0.000 0.192 183 K C 0.153 176.749 176.600 -0.007 0.000 1.029 183 K CA 0.233 56.524 56.287 0.008 0.000 1.029 183 K CB 0.536 33.041 32.500 0.009 0.000 0.814 183 K HN 0.297 nan 8.250 nan 0.000 0.503 184 I N 1.909 122.478 120.570 -0.002 0.000 2.331 184 I HA 0.055 4.225 4.170 0.000 0.000 0.292 184 I C 0.302 176.412 176.117 -0.012 0.000 0.998 184 I CA -0.343 60.937 61.300 -0.034 0.000 1.267 184 I CB 1.565 39.560 38.000 -0.008 0.000 1.386 184 I HN 0.013 nan 8.210 nan 0.000 0.476 185 T N 1.758 116.267 114.554 -0.076 0.000 2.883 185 T HA 0.611 4.961 4.350 0.000 0.000 0.296 185 T C -1.029 173.597 174.700 -0.124 0.000 1.117 185 T CA -0.878 61.223 62.100 0.003 0.000 1.006 185 T CB 1.642 70.519 68.868 0.015 0.000 1.191 185 T HN 0.217 nan 8.240 nan 0.000 0.508 186 Y N -0.592 119.710 120.300 0.004 0.000 2.485 186 Y HA 0.634 5.184 4.550 0.000 0.000 0.345 186 Y C -0.509 175.393 175.900 0.003 0.000 0.998 186 Y CA -1.120 56.982 58.100 0.003 0.000 1.059 186 Y CB 2.475 40.937 38.460 0.003 0.000 1.234 186 Y HN 0.548 nan 8.280 nan 0.000 0.461 187 V N 3.837 123.831 119.914 0.134 0.000 2.305 187 V HA 0.270 4.391 4.120 0.000 0.000 0.275 187 V C -0.136 176.013 176.094 0.092 0.000 1.020 187 V CA -0.904 61.446 62.300 0.084 0.000 0.811 187 V CB 0.629 32.475 31.823 0.039 0.000 1.031 187 V HN 0.709 nan 8.190 nan 0.000 0.439 188 E N 0.000 120.252 120.200 0.087 0.000 2.725 188 E HA 0.000 4.350 4.350 0.000 0.000 0.291 188 E CA 0.000 56.438 56.400 0.064 0.000 0.976 188 E CB 0.000 29.724 29.700 0.040 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440