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 3bxk_1_C DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMXDTDSEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EKLTDEEVDE MIREADIDGD GQVNYEEFVQ MMT 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.890 176.870 0.033 0.000 1.165 4 L CA 0.000 54.881 54.840 0.068 0.000 0.813 4 L CB 0.000 42.113 42.059 0.090 0.000 0.961 5 T N -0.526 114.033 114.554 0.008 0.000 2.847 5 T HA 0.296 4.644 4.350 -0.003 0.000 0.279 5 T C 1.264 175.950 174.700 -0.023 0.000 0.984 5 T CA -0.158 61.938 62.100 -0.007 0.000 0.988 5 T CB 1.241 70.101 68.868 -0.013 0.000 1.040 5 T HN 0.657 nan 8.240 nan 0.000 0.528 6 E N 0.988 121.178 120.200 -0.017 0.000 2.097 6 E HA -0.145 4.203 4.350 -0.003 0.000 0.196 6 E C 2.031 178.602 176.600 -0.049 0.000 1.000 6 E CA 1.307 57.695 56.400 -0.020 0.000 0.804 6 E CB 0.023 29.715 29.700 -0.013 0.000 0.740 6 E HN 0.460 nan 8.360 nan 0.000 0.454 7 E N 0.472 120.634 120.200 -0.063 0.000 2.208 7 E HA -0.132 4.217 4.350 -0.003 0.000 0.193 7 E C 2.015 178.512 176.600 -0.171 0.000 0.988 7 E CA 0.737 57.084 56.400 -0.089 0.000 0.828 7 E CB -0.081 29.579 29.700 -0.066 0.000 0.763 7 E HN 0.445 nan 8.360 nan 0.000 0.478 8 Q N -0.063 119.606 119.800 -0.218 0.000 2.046 8 Q HA -0.082 4.256 4.340 -0.003 0.000 0.200 8 Q C 2.193 177.741 176.000 -0.753 0.000 0.975 8 Q CA 0.837 56.348 55.803 -0.486 0.000 0.836 8 Q CB 0.026 28.579 28.738 -0.308 0.000 0.896 8 Q HN 0.261 nan 8.270 nan 0.000 0.428 9 I N 0.614 121.015 120.570 -0.280 0.000 2.226 9 I HA -0.218 3.950 4.170 -0.003 0.000 0.245 9 I C 2.345 178.466 176.117 0.007 0.000 1.100 9 I CA 1.245 62.544 61.300 -0.001 0.000 1.374 9 I CB -1.460 36.627 38.000 0.145 0.000 1.057 9 I HN 0.102 nan 8.210 nan 0.000 0.413 10 A N 0.587 123.356 122.820 -0.084 0.000 2.019 10 A HA -0.194 4.124 4.320 -0.003 0.000 0.219 10 A C 2.227 179.767 177.584 -0.074 0.000 1.164 10 A CA 1.551 53.540 52.037 -0.080 0.000 0.644 10 A CB -0.519 18.436 19.000 -0.074 0.000 0.805 10 A HN 0.517 nan 8.150 nan 0.000 0.449 11 E N -1.282 118.827 120.200 -0.151 0.000 2.190 11 E HA 0.035 4.383 4.350 -0.003 0.000 0.191 11 E C 1.467 178.169 176.600 0.170 0.000 0.978 11 E CA 0.563 56.923 56.400 -0.068 0.000 0.839 11 E CB -0.157 29.450 29.700 -0.155 0.000 0.787 11 E HN 0.804 nan 8.360 nan 0.000 0.473 12 F N 1.118 121.232 119.950 0.273 0.000 2.325 12 F HA -0.065 4.463 4.527 0.002 0.000 0.299 12 F C 2.371 178.467 175.800 0.492 0.000 1.090 12 F CA 0.303 58.583 58.000 0.467 0.000 1.392 12 F CB 0.098 39.406 39.000 0.514 0.000 1.053 12 F HN -0.075 nan 8.300 nan 0.000 0.521 13 K N 1.351 121.965 120.400 0.358 0.000 2.025 13 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 13 K C 1.644 178.243 176.600 -0.002 0.000 1.049 13 K CA 1.621 57.787 56.287 -0.201 0.000 0.933 13 K CB -0.330 31.771 32.500 -0.665 0.000 0.714 13 K HN 0.165 nan 8.250 nan 0.000 0.438 14 E N -0.449 119.783 120.200 0.053 0.000 2.150 14 E HA -0.127 4.221 4.350 -0.003 0.000 0.193 14 E C 1.837 178.523 176.600 0.142 0.000 0.985 14 E CA 0.898 57.340 56.400 0.071 0.000 0.814 14 E CB -0.099 29.629 29.700 0.047 0.000 0.752 14 E HN 0.497 nan 8.360 nan 0.000 0.466 15 A N 0.771 123.745 122.820 0.257 0.000 1.898 15 A HA -0.172 4.146 4.320 -0.003 0.000 0.216 15 A C 1.924 179.695 177.584 0.311 0.000 1.181 15 A CA 0.894 53.142 52.037 0.350 0.000 0.620 15 A CB -0.728 18.606 19.000 0.557 0.000 0.819 15 A HN 0.373 nan 8.150 nan 0.000 0.442 16 F N 1.633 121.511 119.950 -0.120 0.000 2.065 16 F HA -0.255 4.271 4.527 -0.001 0.000 0.298 16 F C 2.548 178.267 175.800 -0.135 0.000 1.112 16 F CA 2.137 59.791 58.000 -0.576 0.000 1.212 16 F CB -0.481 38.151 39.000 -0.614 0.000 0.975 16 F HN 0.212 nan 8.300 nan 0.000 0.476 17 S N 1.114 116.838 115.700 0.040 0.000 2.372 17 S HA -0.256 4.212 4.470 -0.003 0.000 0.227 17 S C 2.072 176.630 174.600 -0.071 0.000 1.044 17 S CA 1.849 60.035 58.200 -0.022 0.000 1.050 17 S CB -0.799 62.423 63.200 0.035 0.000 0.901 17 S HN 0.436 nan 8.310 nan 0.000 0.447 18 L N -0.306 120.906 121.223 -0.018 0.000 2.127 18 L HA -0.144 4.194 4.340 -0.003 0.000 0.211 18 L C 2.160 178.940 176.870 -0.150 0.000 1.089 18 L CA 1.272 56.069 54.840 -0.072 0.000 0.757 18 L CB -0.578 41.440 42.059 -0.068 0.000 0.899 18 L HN 0.256 nan 8.230 nan 0.000 0.434 19 F N -0.041 119.801 119.950 -0.181 0.000 2.146 19 F HA -0.166 4.359 4.527 -0.004 0.000 0.298 19 F C 1.441 177.086 175.800 -0.259 0.000 1.096 19 F CA 0.907 58.786 58.000 -0.201 0.000 1.275 19 F CB -0.292 38.562 39.000 -0.242 0.000 1.008 19 F HN 0.025 nan 8.300 nan 0.000 0.480 20 D N 0.737 121.012 120.400 -0.208 0.000 2.545 20 D HA 0.003 4.642 4.640 -0.003 0.000 0.227 20 D C 1.343 177.579 176.300 -0.106 0.000 1.150 20 D CA 0.191 54.053 54.000 -0.231 0.000 1.046 20 D CB 0.087 40.635 40.800 -0.420 0.000 1.098 20 D HN 0.077 nan 8.370 nan 0.000 0.502 21 K N 1.644 122.002 120.400 -0.069 0.000 2.032 21 K HA -0.202 4.116 4.320 -0.003 0.000 0.209 21 K C 1.070 177.650 176.600 -0.033 0.000 1.048 21 K CA 1.804 58.061 56.287 -0.049 0.000 0.927 21 K CB 0.154 32.630 32.500 -0.041 0.000 0.712 21 K HN 0.425 nan 8.250 nan 0.000 0.441 22 D N -1.381 119.005 120.400 -0.024 0.000 2.347 22 D HA 0.011 4.649 4.640 -0.003 0.000 0.213 22 D C 0.814 177.112 176.300 -0.004 0.000 0.985 22 D CA 0.815 54.808 54.000 -0.011 0.000 0.879 22 D CB -0.091 40.706 40.800 -0.005 0.000 0.919 22 D HN 0.364 nan 8.370 nan 0.000 0.526 23 G N 1.696 110.494 108.800 -0.005 0.000 2.298 23 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.287 23 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.287 23 G C 0.264 175.184 174.900 0.033 0.000 1.075 23 G CA 0.462 45.571 45.100 0.015 0.000 0.960 23 G HN 0.571 nan 8.290 nan 0.000 0.502 24 D N -1.246 119.180 120.400 0.042 0.000 2.398 24 D HA 0.384 5.022 4.640 -0.003 0.000 0.210 24 D C 1.707 178.061 176.300 0.089 0.000 1.094 24 D CA 0.474 54.505 54.000 0.052 0.000 0.839 24 D CB -0.284 40.539 40.800 0.039 0.000 0.963 24 D HN 1.537 nan 8.370 nan 0.000 0.506 25 G N 0.004 108.892 108.800 0.146 0.000 2.157 25 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.239 25 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.239 25 G C 0.245 175.360 174.900 0.359 0.000 0.982 25 G CA 0.363 45.616 45.100 0.256 0.000 0.650 25 G HN 0.847 nan 8.290 nan 0.000 0.527 26 T N -1.343 113.350 114.554 0.233 0.000 2.916 26 T HA 0.705 5.053 4.350 -0.003 0.000 0.305 26 T C -0.416 174.315 174.700 0.052 0.000 1.119 26 T CA -0.815 61.407 62.100 0.204 0.000 1.008 26 T CB 2.495 71.441 68.868 0.129 0.000 1.129 26 T HN 0.540 nan 8.240 nan 0.000 0.480 27 I N 3.247 123.836 120.570 0.031 0.000 2.312 27 I HA 0.394 4.562 4.170 -0.003 0.000 0.290 27 I C 0.998 177.134 176.117 0.031 0.000 1.008 27 I CA -0.564 60.719 61.300 -0.028 0.000 1.226 27 I CB 1.465 39.416 38.000 -0.082 0.000 1.371 27 I HN 0.905 nan 8.210 nan 0.000 0.468 28 T N -0.098 114.473 114.554 0.028 0.000 2.927 28 T HA 0.205 4.554 4.350 -0.003 0.000 0.281 28 T C 1.362 176.085 174.700 0.039 0.000 0.998 28 T CA -0.204 61.916 62.100 0.034 0.000 1.019 28 T CB 1.471 70.354 68.868 0.026 0.000 1.061 28 T HN 0.715 nan 8.240 nan 0.000 0.518 29 T N -1.209 113.367 114.554 0.036 0.000 2.803 29 T HA -0.152 4.196 4.350 -0.003 0.000 0.269 29 T C 1.767 176.489 174.700 0.037 0.000 1.052 29 T CA 1.216 63.339 62.100 0.038 0.000 1.136 29 T CB -0.454 68.433 68.868 0.031 0.000 0.864 29 T HN 0.617 nan 8.240 nan 0.000 0.467 30 K N 1.373 121.790 120.400 0.029 0.000 2.148 30 K HA -0.009 4.309 4.320 -0.003 0.000 0.204 30 K C 2.290 178.904 176.600 0.024 0.000 1.050 30 K CA 1.238 57.538 56.287 0.022 0.000 0.942 30 K CB -0.163 32.346 32.500 0.015 0.000 0.724 30 K HN 0.578 nan 8.250 nan 0.000 0.446 31 E N -0.138 120.081 120.200 0.031 0.000 2.112 31 E HA -0.086 4.263 4.350 -0.003 0.000 0.190 31 E C 1.883 178.528 176.600 0.075 0.000 0.979 31 E CA 0.629 57.050 56.400 0.035 0.000 0.814 31 E CB -0.010 29.706 29.700 0.026 0.000 0.762 31 E HN 0.240 nan 8.360 nan 0.000 0.460 32 L N 0.471 121.757 121.223 0.106 0.000 2.109 32 L HA -0.059 4.279 4.340 -0.003 0.000 0.207 32 L C 2.319 179.252 176.870 0.105 0.000 1.086 32 L CA 1.144 56.081 54.840 0.162 0.000 0.760 32 L CB -0.373 41.770 42.059 0.139 0.000 0.910 32 L HN 0.214 nan 8.230 nan 0.000 0.437 33 G N -1.260 107.578 108.800 0.062 0.000 2.408 33 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.217 33 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.217 33 G C 1.450 176.362 174.900 0.021 0.000 1.150 33 G CA 1.126 46.249 45.100 0.039 0.000 0.776 33 G HN 0.312 nan 8.290 nan 0.000 0.542 34 T N 0.880 115.441 114.554 0.012 0.000 2.720 34 T HA -0.120 4.229 4.350 -0.003 0.000 0.268 34 T C 2.514 177.194 174.700 -0.033 0.000 1.037 34 T CA 1.255 63.347 62.100 -0.013 0.000 1.144 34 T CB -0.244 68.612 68.868 -0.021 0.000 0.864 34 T HN 0.065 nan 8.240 nan 0.000 0.444 35 V N 1.568 121.462 119.914 -0.032 0.000 2.358 35 V HA -0.146 3.972 4.120 -0.003 0.000 0.246 35 V C 2.582 178.655 176.094 -0.034 0.000 1.047 35 V CA 1.289 63.541 62.300 -0.080 0.000 1.035 35 V CB -0.522 31.207 31.823 -0.157 0.000 0.658 35 V HN 0.414 nan 8.190 nan 0.000 0.452 36 M N -0.556 119.054 119.600 0.017 0.000 2.108 36 M HA -0.176 4.302 4.480 -0.003 0.000 0.261 36 M C 2.285 178.585 176.300 0.000 0.000 1.066 36 M CA 1.754 57.069 55.300 0.025 0.000 1.107 36 M CB -1.388 31.238 32.600 0.045 0.000 1.356 36 M HN 0.186 nan 8.290 nan 0.000 0.406 37 R N 0.079 120.574 120.500 -0.007 0.000 2.081 37 R HA -0.051 4.287 4.340 -0.003 0.000 0.235 37 R C 2.354 178.634 176.300 -0.033 0.000 1.131 37 R CA 1.773 57.864 56.100 -0.016 0.000 0.960 37 R CB -0.464 29.828 30.300 -0.015 0.000 0.856 37 R HN 0.339 nan 8.270 nan 0.000 0.436 38 S N 0.492 116.160 115.700 -0.052 0.000 2.400 38 S HA -0.099 4.369 4.470 -0.003 0.000 0.232 38 S C 1.490 176.037 174.600 -0.088 0.000 1.025 38 S CA 0.995 59.147 58.200 -0.080 0.000 0.993 38 S CB -0.139 63.002 63.200 -0.098 0.000 0.808 38 S HN 0.263 nan 8.310 nan 0.000 0.478 39 L N 0.703 121.885 121.223 -0.068 0.000 2.612 39 L HA 0.235 4.573 4.340 -0.003 0.000 0.230 39 L C 1.644 178.486 176.870 -0.047 0.000 1.140 39 L CA 0.330 55.124 54.840 -0.076 0.000 0.896 39 L CB -0.569 41.462 42.059 -0.046 0.000 1.065 39 L HN 0.501 nan 8.230 nan 0.000 0.447 40 G N -0.180 108.606 108.800 -0.024 0.000 2.157 40 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.248 40 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.248 40 G C 0.105 175.005 174.900 -0.001 0.000 0.979 40 G CA -0.237 44.864 45.100 0.001 0.000 0.650 40 G HN 0.461 nan 8.290 nan 0.000 0.529 41 Q N -0.160 119.640 119.800 -0.000 0.000 2.226 41 Q HA 0.529 4.867 4.340 -0.003 0.000 0.256 41 Q C -0.263 175.742 176.000 0.008 0.000 0.962 41 Q CA -0.711 55.097 55.803 0.008 0.000 0.887 41 Q CB 1.450 30.199 28.738 0.018 0.000 1.282 41 Q HN 0.247 nan 8.270 nan 0.000 0.449 42 N N 2.271 120.976 118.700 0.010 0.000 2.746 42 N HA 0.291 5.029 4.740 -0.003 0.000 0.250 42 N C -2.615 172.903 175.510 0.013 0.000 1.146 42 N CA -1.339 51.717 53.050 0.010 0.000 0.828 42 N CB 1.063 39.553 38.487 0.006 0.000 1.158 42 N HN 0.386 nan 8.380 nan 0.000 0.519 43 P HA 0.199 nan 4.420 nan 0.000 0.284 43 P C -0.012 177.298 177.300 0.017 0.000 1.253 43 P CA -0.229 62.883 63.100 0.020 0.000 0.800 43 P CB 0.883 32.599 31.700 0.027 0.000 0.961 44 T N -1.884 112.679 114.554 0.015 0.000 2.855 44 T HA -0.013 4.336 4.350 -0.003 0.000 0.322 44 T C 1.113 175.822 174.700 0.015 0.000 1.088 44 T CA -0.356 61.752 62.100 0.013 0.000 1.104 44 T CB 0.571 69.446 68.868 0.011 0.000 0.996 44 T HN 0.529 nan 8.240 nan 0.000 0.549 45 E N 0.640 120.848 120.200 0.013 0.000 2.333 45 E HA -0.142 4.206 4.350 -0.003 0.000 0.198 45 E C 2.145 178.754 176.600 0.015 0.000 1.007 45 E CA 0.854 57.263 56.400 0.014 0.000 0.845 45 E CB -0.356 29.351 29.700 0.012 0.000 0.766 45 E HN 0.810 nan 8.360 nan 0.000 0.507 46 A N 1.122 123.950 122.820 0.013 0.000 1.840 46 A HA -0.177 4.141 4.320 -0.003 0.000 0.214 46 A C 1.881 179.474 177.584 0.014 0.000 1.198 46 A CA 1.326 53.371 52.037 0.012 0.000 0.608 46 A CB -0.400 18.606 19.000 0.010 0.000 0.839 46 A HN 0.216 nan 8.150 nan 0.000 0.443 47 E N -0.040 120.170 120.200 0.016 0.000 2.153 47 E HA -0.139 4.210 4.350 -0.003 0.000 0.194 47 E C 1.904 178.517 176.600 0.023 0.000 0.988 47 E CA 0.860 57.271 56.400 0.018 0.000 0.811 47 E CB -0.305 29.407 29.700 0.019 0.000 0.746 47 E HN 0.576 nan 8.360 nan 0.000 0.466 48 L N 0.701 121.940 121.223 0.025 0.000 2.043 48 L HA -0.297 4.041 4.340 -0.003 0.000 0.212 48 L C 2.503 179.390 176.870 0.028 0.000 1.075 48 L CA 1.496 56.355 54.840 0.031 0.000 0.752 48 L CB -0.273 41.805 42.059 0.032 0.000 0.891 48 L HN 0.214 nan 8.230 nan 0.000 0.432 49 Q N -0.703 119.110 119.800 0.022 0.000 2.123 49 Q HA -0.178 4.160 4.340 -0.003 0.000 0.199 49 Q C 1.803 177.812 176.000 0.014 0.000 0.966 49 Q CA 1.185 56.999 55.803 0.018 0.000 0.845 49 Q CB 0.044 28.792 28.738 0.015 0.000 0.907 49 Q HN 0.458 nan 8.270 nan 0.000 0.439 50 D N 0.451 120.858 120.400 0.013 0.000 2.133 50 D HA -0.199 4.439 4.640 -0.003 0.000 0.195 50 D C 1.752 178.057 176.300 0.008 0.000 0.997 50 D CA 1.334 55.340 54.000 0.009 0.000 0.840 50 D CB -0.106 40.700 40.800 0.010 0.000 0.947 50 D HN 0.281 nan 8.370 nan 0.000 0.452 51 M N -0.026 119.582 119.600 0.013 0.000 2.067 51 M HA -0.130 4.348 4.480 -0.003 0.000 0.260 51 M C 2.166 178.469 176.300 0.005 0.000 1.069 51 M CA 0.927 56.234 55.300 0.012 0.000 1.117 51 M CB -0.015 32.602 32.600 0.029 0.000 1.334 51 M HN -0.012 nan 8.290 nan 0.000 0.407 52 I N 0.776 121.354 120.570 0.014 0.000 2.127 52 I HA -0.325 3.843 4.170 -0.003 0.000 0.241 52 I C 1.894 178.014 176.117 0.006 0.000 1.075 52 I CA 1.665 62.974 61.300 0.014 0.000 1.334 52 I CB -1.681 36.333 38.000 0.023 0.000 1.040 52 I HN 0.370 nan 8.210 nan 0.000 0.405 53 N N 0.963 119.666 118.700 0.005 0.000 2.289 53 N HA -0.174 4.564 4.740 -0.003 0.000 0.184 53 N C 1.668 177.173 175.510 -0.010 0.000 1.016 53 N CA 0.814 53.864 53.050 -0.000 0.000 0.872 53 N CB -0.305 38.183 38.487 0.002 0.000 0.973 53 N HN 0.465 nan 8.380 nan 0.000 0.433 54 E N 0.003 120.194 120.200 -0.015 0.000 2.147 54 E HA -0.155 4.194 4.350 -0.003 0.000 0.199 54 E C 1.469 178.045 176.600 -0.040 0.000 1.005 54 E CA 1.173 57.556 56.400 -0.028 0.000 0.810 54 E CB 0.111 29.791 29.700 -0.033 0.000 0.736 54 E HN 0.191 nan 8.360 nan 0.000 0.460 55 V N 0.088 119.979 119.914 -0.038 0.000 3.562 55 V HA 0.026 4.144 4.120 -0.003 0.000 0.270 55 V C -0.265 175.817 176.094 -0.021 0.000 1.418 55 V CA 0.031 62.302 62.300 -0.049 0.000 1.033 55 V CB 0.830 32.606 31.823 -0.079 0.000 0.820 55 V HN -0.030 nan 8.190 nan 0.000 0.441 56 D N 1.230 121.628 120.400 -0.004 0.000 2.383 56 D HA 0.392 5.030 4.640 -0.003 0.000 0.245 56 D C 1.146 177.446 176.300 0.000 0.000 1.263 56 D CA 0.796 54.801 54.000 0.009 0.000 0.936 56 D CB 1.318 42.129 40.800 0.017 0.000 1.053 56 D HN 0.396 nan 8.370 nan 0.000 0.507 57 A N 3.803 126.620 122.820 -0.004 0.000 1.872 57 A HA -0.146 4.172 4.320 -0.003 0.000 0.214 57 A C 1.678 179.259 177.584 -0.004 0.000 1.187 57 A CA 1.439 53.469 52.037 -0.010 0.000 0.614 57 A CB -0.250 18.739 19.000 -0.019 0.000 0.826 57 A HN 0.634 nan 8.150 nan 0.000 0.442 58 D N -2.637 117.764 120.400 0.002 0.000 2.349 58 D HA 0.292 4.930 4.640 -0.003 0.000 0.215 58 D C 1.176 177.480 176.300 0.007 0.000 1.016 58 D CA 1.035 55.037 54.000 0.004 0.000 0.870 58 D CB -0.331 40.473 40.800 0.007 0.000 0.917 58 D HN 0.804 nan 8.370 nan 0.000 0.524 59 G N 1.324 110.129 108.800 0.009 0.000 2.157 59 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.248 59 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.248 59 G C 0.791 175.700 174.900 0.014 0.000 0.979 59 G CA 0.352 45.458 45.100 0.010 0.000 0.650 59 G HN 0.554 nan 8.290 nan 0.000 0.529 60 N N 0.920 119.631 118.700 0.019 0.000 2.575 60 N HA 0.317 5.055 4.740 -0.003 0.000 0.192 60 N C 1.724 177.249 175.510 0.025 0.000 1.200 60 N CA 1.009 54.073 53.050 0.022 0.000 0.897 60 N CB -0.530 37.972 38.487 0.025 0.000 0.990 60 N HN 1.718 nan 8.380 nan 0.000 0.449 61 G N -0.919 107.896 108.800 0.025 0.000 2.168 61 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.263 61 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.263 61 G C 0.155 175.075 174.900 0.034 0.000 0.977 61 G CA 0.999 46.115 45.100 0.026 0.000 0.659 61 G HN 0.902 nan 8.290 nan 0.000 0.533 62 T N -2.144 112.436 114.554 0.044 0.000 2.831 62 T HA 0.790 5.138 4.350 -0.003 0.000 0.287 62 T C -0.314 174.434 174.700 0.079 0.000 1.070 62 T CA -0.889 61.247 62.100 0.059 0.000 1.010 62 T CB 2.511 71.418 68.868 0.065 0.000 1.264 62 T HN 0.589 nan 8.240 nan 0.000 0.532 63 I N 2.008 122.648 120.570 0.115 0.000 2.436 63 I HA 0.458 4.626 4.170 -0.003 0.000 0.289 63 I C -0.840 175.452 176.117 0.293 0.000 1.010 63 I CA -0.839 60.566 61.300 0.176 0.000 1.098 63 I CB 1.777 39.894 38.000 0.195 0.000 1.266 63 I HN 0.839 nan 8.210 nan 0.000 0.434 64 D N 4.232 124.779 120.400 0.245 0.000 2.449 64 D HA 0.216 4.854 4.640 -0.003 0.000 0.250 64 D C 0.731 177.043 176.300 0.021 0.000 1.050 64 D CA -0.729 53.408 54.000 0.227 0.000 1.024 64 D CB 0.785 41.650 40.800 0.108 0.000 1.218 64 D HN 0.448 nan 8.370 nan 0.000 0.566 65 F N 0.356 119.947 119.950 -0.598 0.000 2.065 65 F HA -0.047 4.477 4.527 -0.005 0.000 0.298 65 F C -0.957 174.724 175.800 -0.197 0.000 1.112 65 F CA 1.297 58.828 58.000 -0.781 0.000 1.212 65 F CB -0.861 37.625 39.000 -0.856 0.000 0.975 65 F HN 0.260 nan 8.300 nan 0.000 0.476 66 P HA -0.192 nan 4.420 nan 0.000 0.216 66 P C 1.000 178.157 177.300 -0.239 0.000 1.150 66 P CA 2.111 65.015 63.100 -0.327 0.000 0.843 66 P CB -0.075 31.546 31.700 -0.131 0.000 0.787 67 E N -1.904 118.229 120.200 -0.111 0.000 2.072 67 E HA -0.136 4.212 4.350 -0.003 0.000 0.190 67 E C 1.775 178.348 176.600 -0.045 0.000 0.982 67 E CA 0.549 56.916 56.400 -0.055 0.000 0.803 67 E CB -0.630 29.075 29.700 0.008 0.000 0.755 67 E HN 0.163 nan 8.360 nan 0.000 0.453 68 F N 1.282 121.145 119.950 -0.146 0.000 2.091 68 F HA -0.247 4.277 4.527 -0.004 0.000 0.299 68 F C 2.106 177.770 175.800 -0.227 0.000 1.103 68 F CA 1.256 59.190 58.000 -0.110 0.000 1.228 68 F CB -0.127 38.938 39.000 0.110 0.000 0.984 68 F HN 0.022 nan 8.300 nan 0.000 0.477 69 L N -0.248 120.847 121.223 -0.214 0.000 2.093 69 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 69 L C 2.241 178.971 176.870 -0.233 0.000 1.085 69 L CA 2.261 56.927 54.840 -0.290 0.000 0.755 69 L CB -1.099 40.609 42.059 -0.583 0.000 0.904 69 L HN 0.141 nan 8.230 nan 0.000 0.435 70 T N -0.418 114.010 114.554 -0.211 0.000 2.720 70 T HA -0.269 4.079 4.350 -0.003 0.000 0.268 70 T C 1.783 176.374 174.700 -0.183 0.000 1.037 70 T CA 2.079 64.084 62.100 -0.159 0.000 1.144 70 T CB -0.288 68.506 68.868 -0.123 0.000 0.864 70 T HN 0.415 nan 8.240 nan 0.000 0.444 71 M N 0.582 120.040 119.600 -0.238 0.000 2.077 71 M HA 0.000 4.478 4.480 -0.003 0.000 0.261 71 M C 2.107 178.206 176.300 -0.335 0.000 1.070 71 M CA 1.542 56.679 55.300 -0.272 0.000 1.125 71 M CB -0.402 32.005 32.600 -0.322 0.000 1.339 71 M HN 0.019 nan 8.290 nan 0.000 0.409 72 M N 0.320 119.628 119.600 -0.485 0.000 2.073 72 M HA -0.201 4.277 4.480 -0.003 0.000 0.258 72 M C 2.381 178.430 176.300 -0.419 0.000 1.070 72 M CA 2.251 57.187 55.300 -0.607 0.000 1.103 72 M CB -1.787 30.222 32.600 -0.984 0.000 1.321 72 M HN 0.535 nan 8.290 nan 0.000 0.405 73 A N -0.517 122.137 122.820 -0.276 0.000 1.877 73 A HA -0.210 4.109 4.320 -0.003 0.000 0.216 73 A C 2.340 179.866 177.584 -0.096 0.000 1.186 73 A CA 2.032 54.000 52.037 -0.115 0.000 0.620 73 A CB -0.751 18.222 19.000 -0.045 0.000 0.822 73 A HN 0.511 nan 8.150 nan 0.000 0.443 74 R N -0.762 119.671 120.500 -0.113 0.000 2.073 74 R HA -0.140 4.198 4.340 -0.003 0.000 0.234 74 R C 2.040 178.290 176.300 -0.085 0.000 1.134 74 R CA 1.554 57.602 56.100 -0.086 0.000 0.952 74 R CB -0.162 30.085 30.300 -0.088 0.000 0.850 74 R HN 0.219 nan 8.270 nan 0.000 0.433 75 K N 0.855 121.185 120.400 -0.117 0.000 2.063 75 K HA -0.130 4.189 4.320 -0.003 0.000 0.208 75 K C 1.466 178.020 176.600 -0.077 0.000 1.048 75 K CA 1.504 57.730 56.287 -0.101 0.000 0.928 75 K CB -0.398 32.022 32.500 -0.133 0.000 0.713 75 K HN 0.402 nan 8.250 nan 0.000 0.442 79 T N 1.404 115.955 114.554 -0.006 0.000 2.995 79 T HA -0.067 4.281 4.350 -0.003 0.000 0.269 79 T C 0.781 175.484 174.700 0.006 0.000 1.091 79 T CA 1.384 63.484 62.100 0.001 0.000 1.128 79 T CB -0.010 68.859 68.868 0.002 0.000 0.891 79 T HN 0.390 nan 8.240 nan 0.000 0.492 80 D N 0.791 121.192 120.400 0.002 0.000 2.363 80 D HA 0.072 4.710 4.640 -0.003 0.000 0.226 80 D C 1.808 178.116 176.300 0.012 0.000 1.020 80 D CA 0.197 54.201 54.000 0.006 0.000 0.892 80 D CB -0.077 40.723 40.800 0.000 0.000 0.900 80 D HN 0.351 nan 8.370 nan 0.000 0.531 81 S N 0.784 116.489 115.700 0.009 0.000 2.537 81 S HA -0.100 4.368 4.470 -0.003 0.000 0.240 81 S C 1.716 176.343 174.600 0.045 0.000 0.981 81 S CA 0.339 58.548 58.200 0.015 0.000 0.948 81 S CB 0.073 63.272 63.200 -0.002 0.000 0.759 81 S HN 0.280 nan 8.310 nan 0.000 0.531 82 E N 1.469 121.701 120.200 0.053 0.000 2.160 82 E HA -0.188 4.160 4.350 -0.003 0.000 0.195 82 E C 1.797 178.463 176.600 0.110 0.000 0.991 82 E CA 0.893 57.349 56.400 0.094 0.000 0.810 82 E CB -0.087 29.665 29.700 0.086 0.000 0.742 82 E HN 0.651 nan 8.360 nan 0.000 0.466 83 E N 0.462 120.703 120.200 0.069 0.000 2.070 83 E HA -0.231 4.117 4.350 -0.003 0.000 0.197 83 E C 1.991 178.648 176.600 0.096 0.000 1.004 83 E CA 1.386 57.824 56.400 0.064 0.000 0.805 83 E CB -0.043 29.680 29.700 0.038 0.000 0.744 83 E HN 0.178 nan 8.360 nan 0.000 0.451 84 E N 0.366 120.623 120.200 0.095 0.000 2.106 84 E HA -0.137 4.211 4.350 -0.003 0.000 0.192 84 E C 1.944 178.657 176.600 0.189 0.000 0.984 84 E CA 0.752 57.222 56.400 0.117 0.000 0.806 84 E CB -0.024 29.724 29.700 0.080 0.000 0.750 84 E HN 0.301 nan 8.360 nan 0.000 0.458 85 I N 0.414 121.109 120.570 0.208 0.000 2.286 85 I HA -0.260 3.908 4.170 -0.003 0.000 0.248 85 I C 2.212 178.620 176.117 0.485 0.000 1.115 85 I CA 1.070 62.564 61.300 0.324 0.000 1.392 85 I CB -0.256 37.885 38.000 0.235 0.000 1.065 85 I HN 0.021 nan 8.210 nan 0.000 0.418 86 R N 0.506 121.231 120.500 0.376 0.000 2.096 86 R HA -0.173 4.165 4.340 -0.003 0.000 0.235 86 R C 2.204 178.663 176.300 0.265 0.000 1.127 86 R CA 1.262 57.542 56.100 0.299 0.000 0.968 86 R CB -0.290 30.049 30.300 0.066 0.000 0.861 86 R HN 0.452 nan 8.270 nan 0.000 0.440 87 E N 0.535 120.866 120.200 0.219 0.000 2.107 87 E HA -0.123 4.225 4.350 -0.003 0.000 0.191 87 E C 1.908 178.641 176.600 0.221 0.000 0.982 87 E CA 0.889 57.394 56.400 0.177 0.000 0.809 87 E CB 0.058 29.839 29.700 0.136 0.000 0.756 87 E HN 0.339 nan 8.360 nan 0.000 0.459 88 A N 0.576 123.585 122.820 0.314 0.000 1.930 88 A HA -0.165 4.153 4.320 -0.003 0.000 0.217 88 A C 1.923 179.731 177.584 0.373 0.000 1.175 88 A CA 0.954 53.238 52.037 0.412 0.000 0.627 88 A CB -0.770 18.556 19.000 0.543 0.000 0.815 88 A HN 0.452 nan 8.150 nan 0.000 0.443 89 F N 0.620 120.590 119.950 0.033 0.000 2.126 89 F HA -0.175 4.350 4.527 -0.003 0.000 0.299 89 F C 2.186 177.901 175.800 -0.142 0.000 1.096 89 F CA 1.930 59.652 58.000 -0.463 0.000 1.255 89 F CB -0.101 38.732 39.000 -0.278 0.000 0.997 89 F HN 0.092 nan 8.300 nan 0.000 0.479 90 R N -0.149 120.373 120.500 0.037 0.000 2.237 90 R HA -0.057 4.281 4.340 -0.003 0.000 0.219 90 R C 2.128 178.402 176.300 -0.045 0.000 1.080 90 R CA 0.941 57.022 56.100 -0.032 0.000 0.995 90 R CB -0.888 29.442 30.300 0.051 0.000 0.875 90 R HN 0.273 nan 8.270 nan 0.000 0.462 91 V N -0.404 119.525 119.914 0.026 0.000 2.379 91 V HA -0.174 3.944 4.120 -0.003 0.000 0.245 91 V C 1.505 177.547 176.094 -0.087 0.000 1.044 91 V CA 1.591 63.888 62.300 -0.004 0.000 1.036 91 V CB -0.380 31.467 31.823 0.041 0.000 0.664 91 V HN 0.160 nan 8.190 nan 0.000 0.453 92 F N -0.036 119.788 119.950 -0.209 0.000 2.234 92 F HA 0.033 4.558 4.527 -0.003 0.000 0.296 92 F C 1.423 177.030 175.800 -0.322 0.000 1.089 92 F CA 0.994 58.854 58.000 -0.234 0.000 1.343 92 F CB -0.162 38.663 39.000 -0.291 0.000 1.040 92 F HN 0.140 nan 8.300 nan 0.000 0.498 93 D N 0.661 120.877 120.400 -0.305 0.000 2.619 93 D HA 0.035 4.674 4.640 -0.003 0.000 0.224 93 D C 1.173 177.359 176.300 -0.190 0.000 1.133 93 D CA 0.134 53.927 54.000 -0.345 0.000 1.017 93 D CB 0.022 40.443 40.800 -0.631 0.000 1.077 93 D HN -0.036 nan 8.370 nan 0.000 0.503 94 K N 0.980 121.291 120.400 -0.149 0.000 2.147 94 K HA -0.124 4.194 4.320 -0.003 0.000 0.205 94 K C 1.034 177.576 176.600 -0.097 0.000 1.049 94 K CA 0.990 57.198 56.287 -0.131 0.000 0.936 94 K CB -0.021 32.371 32.500 -0.181 0.000 0.722 94 K HN 0.463 nan 8.250 nan 0.000 0.446 95 D N -0.623 119.728 120.400 -0.081 0.000 2.349 95 D HA 0.031 4.669 4.640 -0.003 0.000 0.215 95 D C 1.037 177.317 176.300 -0.032 0.000 1.016 95 D CA 0.673 54.644 54.000 -0.048 0.000 0.870 95 D CB -0.143 40.638 40.800 -0.031 0.000 0.917 95 D HN 0.219 nan 8.370 nan 0.000 0.524 96 G N 1.868 110.640 108.800 -0.046 0.000 2.198 96 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.260 96 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.260 96 G C 0.713 175.615 174.900 0.003 0.000 1.025 96 G CA 0.514 45.598 45.100 -0.027 0.000 0.769 96 G HN 0.582 nan 8.290 nan 0.000 0.507 97 N N 0.143 118.857 118.700 0.022 0.000 2.336 97 N HA 0.325 5.063 4.740 -0.003 0.000 0.189 97 N C 1.640 177.179 175.510 0.049 0.000 1.113 97 N CA 0.949 54.039 53.050 0.067 0.000 0.858 97 N CB -0.092 38.465 38.487 0.117 0.000 0.970 97 N HN 1.616 nan 8.380 nan 0.000 0.471 98 G N -1.040 107.764 108.800 0.008 0.000 2.176 98 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.232 98 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.232 98 G C -0.641 174.144 174.900 -0.191 0.000 0.986 98 G CA 0.157 45.212 45.100 -0.074 0.000 0.643 98 G HN 0.426 nan 8.290 nan 0.000 0.522 99 Y N -0.582 119.833 120.300 0.191 0.000 2.492 99 Y HA 0.657 5.205 4.550 -0.003 0.000 0.346 99 Y C 0.489 176.394 175.900 0.009 0.000 0.997 99 Y CA -1.220 56.978 58.100 0.164 0.000 1.025 99 Y CB 1.521 40.042 38.460 0.102 0.000 1.263 99 Y HN 0.065 nan 8.280 nan 0.000 0.454 100 I N 3.265 123.933 120.570 0.163 0.000 2.337 100 I HA 0.210 4.379 4.170 -0.003 0.000 0.291 100 I C 0.265 176.451 176.117 0.114 0.000 1.046 100 I CA -0.221 61.107 61.300 0.048 0.000 1.324 100 I CB 0.628 38.623 38.000 -0.008 0.000 1.409 100 I HN 0.645 nan 8.210 nan 0.000 0.494 101 S N 4.868 120.618 115.700 0.083 0.000 2.645 101 S HA 0.472 4.940 4.470 -0.003 0.000 0.266 101 S C 1.297 175.943 174.600 0.076 0.000 1.258 101 S CA -0.221 58.019 58.200 0.068 0.000 0.990 101 S CB 1.667 64.892 63.200 0.043 0.000 0.967 101 S HN 0.678 nan 8.310 nan 0.000 0.556 102 A N 1.325 124.182 122.820 0.062 0.000 1.908 102 A HA 0.079 4.397 4.320 -0.003 0.000 0.218 102 A C 2.407 180.033 177.584 0.070 0.000 1.181 102 A CA 2.038 54.114 52.037 0.066 0.000 0.627 102 A CB -1.784 17.244 19.000 0.047 0.000 0.818 102 A HN 1.347 nan 8.150 nan 0.000 0.445 103 A N -0.286 122.566 122.820 0.054 0.000 1.865 103 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 103 A C 1.934 179.565 177.584 0.078 0.000 1.191 103 A CA 1.838 53.908 52.037 0.055 0.000 0.623 103 A CB -0.660 18.358 19.000 0.031 0.000 0.826 103 A HN 0.638 nan 8.150 nan 0.000 0.444 104 E N -0.929 119.308 120.200 0.062 0.000 2.085 104 E HA -0.204 4.144 4.350 -0.003 0.000 0.194 104 E C 1.952 178.644 176.600 0.153 0.000 0.994 104 E CA 1.260 57.700 56.400 0.067 0.000 0.801 104 E CB -0.255 29.465 29.700 0.033 0.000 0.743 104 E HN 0.477 nan 8.360 nan 0.000 0.453 105 L N 1.377 122.720 121.223 0.200 0.000 2.017 105 L HA -0.189 4.150 4.340 -0.003 0.000 0.208 105 L C 2.396 179.372 176.870 0.177 0.000 1.073 105 L CA 1.799 56.808 54.840 0.281 0.000 0.745 105 L CB -0.433 41.770 42.059 0.239 0.000 0.894 105 L HN -0.041 nan 8.230 nan 0.000 0.432 106 R N -1.522 119.053 120.500 0.124 0.000 2.094 106 R HA -0.272 4.067 4.340 -0.003 0.000 0.239 106 R C 2.566 178.903 176.300 0.063 0.000 1.137 106 R CA 1.890 58.039 56.100 0.082 0.000 0.943 106 R CB -0.796 29.544 30.300 0.067 0.000 0.850 106 R HN 0.618 nan 8.270 nan 0.000 0.433 107 H N 0.126 119.187 119.070 -0.015 0.000 2.289 107 H HA -0.122 4.432 4.556 -0.003 0.000 0.296 107 H C 1.952 177.224 175.328 -0.092 0.000 1.091 107 H CA 2.319 58.338 56.048 -0.049 0.000 1.274 107 H CB -0.047 29.683 29.762 -0.054 0.000 1.364 107 H HN 0.182 nan 8.280 nan 0.000 0.490 108 V N 1.331 121.223 119.914 -0.036 0.000 2.307 108 V HA -0.258 3.860 4.120 -0.003 0.000 0.245 108 V C 2.895 178.885 176.094 -0.173 0.000 1.045 108 V CA 1.657 63.826 62.300 -0.217 0.000 1.024 108 V CB -0.448 31.000 31.823 -0.624 0.000 0.651 108 V HN 0.386 nan 8.190 nan 0.000 0.449 109 M N 0.561 120.120 119.600 -0.068 0.000 2.229 109 M HA -0.113 4.365 4.480 -0.003 0.000 0.264 109 M C 2.428 178.696 176.300 -0.054 0.000 1.063 109 M CA 2.244 57.533 55.300 -0.019 0.000 1.114 109 M CB -1.657 30.976 32.600 0.055 0.000 1.387 109 M HN 0.698 nan 8.290 nan 0.000 0.420 110 T N -2.027 112.479 114.554 -0.081 0.000 2.812 110 T HA -0.082 4.266 4.350 -0.003 0.000 0.264 110 T C 1.522 176.143 174.700 -0.131 0.000 1.042 110 T CA 1.558 63.602 62.100 -0.095 0.000 1.140 110 T CB -0.847 67.966 68.868 -0.091 0.000 0.870 110 T HN 0.401 nan 8.240 nan 0.000 0.445 111 N N 1.084 119.667 118.700 -0.195 0.000 2.443 111 N HA 0.099 4.837 4.740 -0.003 0.000 0.184 111 N C 1.411 176.841 175.510 -0.133 0.000 1.037 111 N CA 0.602 53.540 53.050 -0.187 0.000 0.896 111 N CB -0.355 37.985 38.487 -0.245 0.000 0.959 111 N HN 0.379 nan 8.380 nan 0.000 0.442 112 L N -1.279 119.874 121.223 -0.117 0.000 2.567 112 L HA 0.238 4.576 4.340 -0.003 0.000 0.225 112 L C 1.347 178.171 176.870 -0.078 0.000 1.119 112 L CA 0.114 54.895 54.840 -0.098 0.000 0.871 112 L CB 0.233 42.241 42.059 -0.085 0.000 1.036 112 L HN 0.256 nan 8.230 nan 0.000 0.459 113 G N 0.073 108.830 108.800 -0.071 0.000 2.179 113 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.220 113 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.220 113 G C 0.155 175.032 174.900 -0.038 0.000 0.990 113 G CA -0.220 44.847 45.100 -0.054 0.000 0.646 113 G HN 0.360 nan 8.290 nan 0.000 0.517 114 E N 0.936 121.117 120.200 -0.031 0.000 2.344 114 E HA 0.420 4.768 4.350 -0.003 0.000 0.270 114 E C 0.211 176.802 176.600 -0.015 0.000 1.021 114 E CA -0.312 56.079 56.400 -0.014 0.000 0.887 114 E CB 0.342 30.044 29.700 0.003 0.000 0.997 114 E HN 0.229 nan 8.360 nan 0.000 0.429 115 K N 5.384 125.778 120.400 -0.009 0.000 2.264 115 K HA 0.295 4.613 4.320 -0.003 0.000 0.277 115 K C -1.125 175.476 176.600 0.001 0.000 1.067 115 K CA -0.376 55.907 56.287 -0.008 0.000 0.900 115 K CB 0.347 32.841 32.500 -0.009 0.000 1.124 115 K HN 0.469 nan 8.250 nan 0.000 0.469 116 L N 2.595 123.820 121.223 0.004 0.000 2.370 116 L HA 0.461 4.799 4.340 -0.003 0.000 0.266 116 L C 0.296 177.173 176.870 0.011 0.000 1.002 116 L CA -0.911 53.936 54.840 0.012 0.000 0.818 116 L CB 2.176 44.248 42.059 0.021 0.000 1.325 116 L HN 0.649 nan 8.230 nan 0.000 0.418 117 T N -4.194 110.368 114.554 0.013 0.000 2.936 117 T HA 0.252 4.600 4.350 -0.003 0.000 0.282 117 T C 0.467 175.177 174.700 0.017 0.000 1.003 117 T CA -0.809 61.298 62.100 0.012 0.000 1.005 117 T CB 1.391 70.265 68.868 0.010 0.000 1.097 117 T HN 0.496 nan 8.240 nan 0.000 0.532 118 D N -0.039 120.370 120.400 0.016 0.000 2.218 118 D HA -0.131 4.508 4.640 -0.003 0.000 0.204 118 D C 1.639 177.950 176.300 0.019 0.000 0.976 118 D CA 1.014 55.025 54.000 0.019 0.000 0.853 118 D CB 0.026 40.835 40.800 0.016 0.000 0.939 118 D HN 0.804 nan 8.370 nan 0.000 0.481 119 E N 0.866 121.076 120.200 0.016 0.000 2.152 119 E HA -0.147 4.202 4.350 -0.003 0.000 0.192 119 E C 1.540 178.151 176.600 0.019 0.000 0.983 119 E CA 0.599 57.008 56.400 0.016 0.000 0.818 119 E CB 0.225 29.933 29.700 0.012 0.000 0.758 119 E HN 0.306 nan 8.360 nan 0.000 0.467 120 E N -0.279 119.933 120.200 0.020 0.000 2.112 120 E HA -0.097 4.251 4.350 -0.003 0.000 0.190 120 E C 2.107 178.726 176.600 0.032 0.000 0.979 120 E CA 0.792 57.206 56.400 0.024 0.000 0.814 120 E CB 0.355 30.069 29.700 0.023 0.000 0.762 120 E HN 0.101 nan 8.360 nan 0.000 0.460 121 V N 1.789 121.725 119.914 0.036 0.000 2.453 121 V HA -0.210 3.908 4.120 -0.003 0.000 0.247 121 V C 1.551 177.672 176.094 0.044 0.000 1.048 121 V CA 1.688 64.016 62.300 0.047 0.000 1.049 121 V CB -0.362 31.491 31.823 0.050 0.000 0.672 121 V HN 0.186 nan 8.190 nan 0.000 0.457 122 D N -0.153 120.267 120.400 0.034 0.000 2.149 122 D HA -0.195 4.443 4.640 -0.003 0.000 0.198 122 D C 2.165 178.482 176.300 0.029 0.000 0.990 122 D CA 1.438 55.455 54.000 0.029 0.000 0.839 122 D CB -0.072 40.741 40.800 0.022 0.000 0.948 122 D HN 0.591 nan 8.370 nan 0.000 0.460 123 E N -0.079 120.138 120.200 0.027 0.000 2.072 123 E HA -0.094 4.254 4.350 -0.003 0.000 0.190 123 E C 2.086 178.703 176.600 0.028 0.000 0.982 123 E CA 0.382 56.796 56.400 0.024 0.000 0.803 123 E CB 0.017 29.730 29.700 0.021 0.000 0.755 123 E HN 0.191 nan 8.360 nan 0.000 0.453 124 M N 0.498 120.120 119.600 0.036 0.000 2.202 124 M HA -0.170 4.309 4.480 -0.003 0.000 0.262 124 M C 2.208 178.535 176.300 0.046 0.000 1.063 124 M CA 1.286 56.612 55.300 0.043 0.000 1.097 124 M CB -0.116 32.519 32.600 0.059 0.000 1.382 124 M HN 0.215 nan 8.290 nan 0.000 0.413 125 I N -0.683 119.916 120.570 0.049 0.000 2.235 125 I HA -0.232 3.936 4.170 -0.003 0.000 0.241 125 I C 2.493 178.634 176.117 0.040 0.000 1.085 125 I CA 1.104 62.435 61.300 0.052 0.000 1.378 125 I CB -0.501 37.531 38.000 0.054 0.000 1.076 125 I HN 0.256 nan 8.210 nan 0.000 0.415 126 R N 0.670 121.188 120.500 0.031 0.000 2.140 126 R HA -0.284 4.054 4.340 -0.003 0.000 0.250 126 R C 2.198 178.511 176.300 0.021 0.000 1.150 126 R CA 2.127 58.241 56.100 0.023 0.000 0.966 126 R CB -0.438 29.873 30.300 0.019 0.000 0.869 126 R HN 0.445 nan 8.270 nan 0.000 0.445 127 E N -0.209 120.003 120.200 0.020 0.000 2.106 127 E HA -0.152 4.196 4.350 -0.003 0.000 0.192 127 E C 1.707 178.314 176.600 0.012 0.000 0.984 127 E CA 1.118 57.526 56.400 0.014 0.000 0.806 127 E CB 0.056 29.763 29.700 0.012 0.000 0.750 127 E HN 0.411 nan 8.360 nan 0.000 0.458 128 A N 0.508 123.341 122.820 0.021 0.000 2.030 128 A HA -0.044 4.274 4.320 -0.003 0.000 0.215 128 A C 0.969 178.573 177.584 0.033 0.000 1.164 128 A CA 0.314 52.363 52.037 0.021 0.000 0.697 128 A CB 0.095 19.115 19.000 0.034 0.000 0.827 128 A HN 0.146 nan 8.150 nan 0.000 0.457 129 D N 0.589 121.013 120.400 0.039 0.000 2.441 129 D HA 0.224 4.862 4.640 -0.003 0.000 0.243 129 D C 0.989 177.309 176.300 0.032 0.000 1.257 129 D CA 0.009 54.036 54.000 0.044 0.000 1.027 129 D CB -0.181 40.642 40.800 0.039 0.000 1.084 129 D HN 0.409 nan 8.370 nan 0.000 0.514 130 I N 1.571 122.161 120.570 0.033 0.000 2.286 130 I HA -0.201 3.968 4.170 -0.003 0.000 0.245 130 I C 1.705 177.839 176.117 0.027 0.000 1.104 130 I CA 0.851 62.166 61.300 0.025 0.000 1.397 130 I CB -0.096 37.917 38.000 0.021 0.000 1.072 130 I HN 0.302 nan 8.210 nan 0.000 0.417 131 D N 0.696 121.119 120.400 0.038 0.000 2.340 131 D HA 0.043 4.681 4.640 -0.003 0.000 0.220 131 D C 1.552 177.865 176.300 0.022 0.000 1.039 131 D CA 0.688 54.708 54.000 0.033 0.000 0.866 131 D CB -0.170 40.658 40.800 0.046 0.000 0.913 131 D HN 0.354 nan 8.370 nan 0.000 0.523 132 G N 1.640 110.452 108.800 0.020 0.000 2.160 132 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.251 132 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.251 132 G C 0.497 175.397 174.900 -0.000 0.000 1.008 132 G CA 0.489 45.595 45.100 0.011 0.000 0.724 132 G HN 0.563 nan 8.290 nan 0.000 0.514 133 D N -0.299 120.096 120.400 -0.007 0.000 2.328 133 D HA 0.341 4.980 4.640 -0.003 0.000 0.221 133 D C 1.776 178.047 176.300 -0.048 0.000 1.072 133 D CA 0.492 54.469 54.000 -0.039 0.000 0.850 133 D CB -0.583 40.172 40.800 -0.075 0.000 0.922 133 D HN 1.544 nan 8.370 nan 0.000 0.516 134 G N 0.594 109.384 108.800 -0.017 0.000 2.162 134 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.260 134 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.260 134 G C 0.021 174.920 174.900 -0.001 0.000 0.976 134 G CA 0.633 45.728 45.100 -0.009 0.000 0.655 134 G HN 0.725 nan 8.290 nan 0.000 0.533 135 Q N -1.456 118.346 119.800 0.002 0.000 2.553 135 Q HA 0.749 5.087 4.340 -0.003 0.000 0.293 135 Q C -1.251 174.837 176.000 0.147 0.000 1.038 135 Q CA -1.170 54.665 55.803 0.053 0.000 0.777 135 Q CB 2.359 31.090 28.738 -0.011 0.000 1.487 135 Q HN 0.373 nan 8.270 nan 0.000 0.426 136 V N 3.131 123.180 119.914 0.226 0.000 2.328 136 V HA 0.228 4.346 4.120 -0.003 0.000 0.278 136 V C -0.350 175.994 176.094 0.416 0.000 1.021 136 V CA -0.658 61.804 62.300 0.270 0.000 0.838 136 V CB 0.630 32.589 31.823 0.227 0.000 0.999 136 V HN 0.853 nan 8.190 nan 0.000 0.447 137 N N 3.645 122.577 118.700 0.386 0.000 2.405 137 N HA 0.094 4.833 4.740 -0.003 0.000 0.269 137 N C 0.952 176.524 175.510 0.104 0.000 1.249 137 N CA -0.487 52.719 53.050 0.261 0.000 0.974 137 N CB 0.373 38.955 38.487 0.158 0.000 1.204 137 N HN 0.495 nan 8.380 nan 0.000 0.565 138 Y N -0.823 119.246 120.300 -0.385 0.000 2.181 138 Y HA -0.152 4.396 4.550 -0.002 0.000 0.288 138 Y C 2.030 177.803 175.900 -0.212 0.000 1.146 138 Y CA 1.908 59.574 58.100 -0.722 0.000 1.164 138 Y CB 0.004 37.914 38.460 -0.916 0.000 0.982 138 Y HN 0.642 nan 8.280 nan 0.000 0.515 139 E N 0.709 120.821 120.200 -0.147 0.000 2.072 139 E HA -0.170 4.178 4.350 -0.003 0.000 0.191 139 E C 1.959 178.483 176.600 -0.128 0.000 0.985 139 E CA 1.714 58.030 56.400 -0.139 0.000 0.801 139 E CB -0.158 29.537 29.700 -0.008 0.000 0.750 139 E HN 0.650 nan 8.360 nan 0.000 0.452 140 E N -0.972 119.208 120.200 -0.033 0.000 2.153 140 E HA -0.155 4.193 4.350 -0.003 0.000 0.194 140 E C 1.796 178.393 176.600 -0.005 0.000 0.988 140 E CA 0.780 57.184 56.400 0.007 0.000 0.811 140 E CB -0.220 29.527 29.700 0.080 0.000 0.746 140 E HN 0.283 nan 8.360 nan 0.000 0.466 141 F N 0.645 120.492 119.950 -0.171 0.000 2.206 141 F HA -0.174 4.352 4.527 -0.002 0.000 0.298 141 F C 2.042 177.684 175.800 -0.263 0.000 1.090 141 F CA 0.757 58.652 58.000 -0.175 0.000 1.323 141 F CB 0.056 39.024 39.000 -0.054 0.000 1.028 141 F HN -0.198 nan 8.300 nan 0.000 0.492 142 V N 0.427 120.104 119.914 -0.394 0.000 2.332 142 V HA -0.366 3.752 4.120 -0.003 0.000 0.248 142 V C 2.340 178.258 176.094 -0.293 0.000 1.055 142 V CA 2.401 64.454 62.300 -0.411 0.000 1.038 142 V CB -0.816 30.764 31.823 -0.406 0.000 0.651 142 V HN 0.426 nan 8.190 nan 0.000 0.450 143 Q N -0.250 119.419 119.800 -0.218 0.000 2.167 143 Q HA -0.206 4.132 4.340 -0.003 0.000 0.202 143 Q C 2.203 178.102 176.000 -0.168 0.000 0.970 143 Q CA 2.062 57.775 55.803 -0.150 0.000 0.855 143 Q CB -0.138 28.543 28.738 -0.095 0.000 0.911 143 Q HN 0.833 nan 8.270 nan 0.000 0.438 144 M N -2.191 117.269 119.600 -0.233 0.000 2.506 144 M HA 0.060 4.538 4.480 -0.003 0.000 0.260 144 M C 0.868 176.991 176.300 -0.296 0.000 1.104 144 M CA 0.870 56.032 55.300 -0.229 0.000 1.112 144 M CB 0.305 32.791 32.600 -0.190 0.000 1.401 144 M HN 0.075 nan 8.290 nan 0.000 0.473 145 M N 2.306 121.651 119.600 -0.425 0.000 2.494 145 M HA 0.164 4.642 4.480 -0.003 0.000 0.232 145 M C 0.715 176.913 176.300 -0.171 0.000 1.137 145 M CA 0.734 55.836 55.300 -0.330 0.000 1.012 145 M CB -1.240 31.086 32.600 -0.457 0.000 1.567 145 M HN 0.631 nan 8.290 nan 0.000 0.486 146 T N 0.000 114.465 114.554 -0.148 0.000 3.816 146 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 146 T CA 0.000 62.045 62.100 -0.091 0.000 1.349 146 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 146 T HN 0.000 nan 8.240 nan 0.000 0.658