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 1oqm_1_C DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.731 174.700 0.052 0.000 1.109 1 T CA 0.000 62.124 62.100 0.040 0.000 1.349 1 T CB 0.000 68.888 68.868 0.033 0.000 0.612 2 E N 2.157 122.391 120.200 0.057 0.000 2.001 2 E HA 0.422 4.770 4.350 -0.003 0.000 0.279 2 E C -0.052 176.607 176.600 0.098 0.000 1.045 2 E CA -0.337 56.114 56.400 0.085 0.000 0.833 2 E CB 0.612 30.357 29.700 0.075 0.000 1.077 2 E HN 0.340 nan 8.360 nan 0.000 0.397 3 L N 1.865 123.152 121.223 0.108 0.000 2.479 3 L HA 0.313 4.651 4.340 -0.003 0.000 0.249 3 L C 1.087 178.007 176.870 0.083 0.000 1.178 3 L CA -0.517 54.353 54.840 0.050 0.000 0.811 3 L CB 0.539 42.580 42.059 -0.030 0.000 1.187 3 L HN 0.495 nan 8.230 nan 0.000 0.480 4 T N -3.234 111.317 114.554 -0.004 0.000 2.912 4 T HA 0.209 4.557 4.350 -0.003 0.000 0.280 4 T C 0.747 175.329 174.700 -0.197 0.000 0.989 4 T CA -0.801 61.313 62.100 0.024 0.000 0.995 4 T CB 1.732 70.614 68.868 0.023 0.000 1.077 4 T HN 0.619 nan 8.240 nan 0.000 0.531 5 K N -0.403 119.947 120.400 -0.084 0.000 2.032 5 K HA -0.122 4.197 4.320 -0.003 0.000 0.209 5 K C 2.177 178.702 176.600 -0.126 0.000 1.048 5 K CA 1.730 57.918 56.287 -0.165 0.000 0.927 5 K CB -0.645 31.950 32.500 0.159 0.000 0.712 5 K HN 0.729 nan 8.250 nan 0.000 0.441 6 c N 1.158 119.732 118.600 -0.043 0.000 2.429 6 c HA -0.050 4.518 4.570 -0.003 0.000 0.277 6 c C 2.408 176.481 174.090 -0.027 0.000 1.262 6 c CA 0.815 57.135 56.329 -0.015 0.000 1.733 6 c CB -0.607 41.901 42.510 -0.003 0.000 2.010 6 c HN 0.526 nan 8.230 nan 0.000 0.483 7 K N 0.476 120.835 120.400 -0.067 0.000 2.026 7 K HA -0.140 4.179 4.320 -0.003 0.000 0.208 7 K C 1.932 178.495 176.600 -0.061 0.000 1.048 7 K CA 1.351 57.602 56.287 -0.060 0.000 0.929 7 K CB -0.463 31.995 32.500 -0.070 0.000 0.713 7 K HN 0.349 nan 8.250 nan 0.000 0.439 8 V N 1.360 121.162 119.914 -0.186 0.000 2.255 8 V HA -0.281 3.838 4.120 -0.003 0.000 0.247 8 V C 2.275 178.303 176.094 -0.111 0.000 1.051 8 V CA 1.948 64.114 62.300 -0.224 0.000 1.018 8 V CB -0.483 31.032 31.823 -0.513 0.000 0.641 8 V HN 0.289 nan 8.190 nan 0.000 0.445 9 S N -1.279 114.377 115.700 -0.074 0.000 2.365 9 S HA -0.284 4.184 4.470 -0.003 0.000 0.225 9 S C 1.998 176.611 174.600 0.023 0.000 1.039 9 S CA 1.886 60.086 58.200 -0.000 0.000 1.033 9 S CB -0.552 62.671 63.200 0.038 0.000 0.887 9 S HN 0.756 nan 8.310 nan 0.000 0.447 10 H N 1.491 120.536 119.070 -0.042 0.000 2.321 10 H HA 0.002 4.556 4.556 -0.003 0.000 0.300 10 H C 2.283 177.590 175.328 -0.036 0.000 1.087 10 H CA 1.688 57.719 56.048 -0.029 0.000 1.319 10 H CB -0.548 29.197 29.762 -0.028 0.000 1.379 10 H HN 0.364 nan 8.280 nan 0.000 0.501 11 A N 1.703 124.591 122.820 0.113 0.000 1.978 11 A HA -0.112 4.206 4.320 -0.003 0.000 0.220 11 A C 2.428 179.983 177.584 -0.048 0.000 1.170 11 A CA 1.652 53.718 52.037 0.048 0.000 0.636 11 A CB -0.830 18.198 19.000 0.046 0.000 0.810 11 A HN 0.651 nan 8.150 nan 0.000 0.448 12 I N -4.398 116.129 120.570 -0.071 0.000 3.891 12 I HA 0.202 4.371 4.170 -0.003 0.000 0.331 12 I C 1.166 177.215 176.117 -0.113 0.000 1.406 12 I CA -0.020 61.220 61.300 -0.100 0.000 1.139 12 I CB -0.035 37.887 38.000 -0.129 0.000 1.056 12 I HN 0.026 nan 8.210 nan 0.000 0.399 13 K N 1.668 121.999 120.400 -0.115 0.000 2.097 13 K HA -0.243 4.075 4.320 -0.003 0.000 0.214 13 K C 1.284 177.852 176.600 -0.054 0.000 1.052 13 K CA 2.534 58.766 56.287 -0.092 0.000 0.932 13 K CB -0.341 32.071 32.500 -0.147 0.000 0.716 13 K HN 0.397 nan 8.250 nan 0.000 0.455 14 D N 0.426 120.778 120.400 -0.079 0.000 2.228 14 D HA -0.164 4.474 4.640 -0.003 0.000 0.203 14 D C 1.569 177.836 176.300 -0.055 0.000 0.988 14 D CA 0.890 54.856 54.000 -0.057 0.000 0.864 14 D CB -0.058 40.675 40.800 -0.111 0.000 0.928 14 D HN 0.260 nan 8.370 nan 0.000 0.469 15 I N 0.285 120.781 120.570 -0.123 0.000 3.578 15 I HA -0.088 4.080 4.170 -0.003 0.000 0.295 15 I C 0.097 176.306 176.117 0.153 0.000 1.280 15 I CA -0.085 61.124 61.300 -0.152 0.000 1.347 15 I CB 0.291 38.050 38.000 -0.402 0.000 1.051 15 I HN -0.216 nan 8.210 nan 0.000 0.460 16 D N 0.788 121.274 120.400 0.144 0.000 2.472 16 D HA 0.150 4.788 4.640 -0.003 0.000 0.248 16 D C 1.118 177.542 176.300 0.207 0.000 1.174 16 D CA 1.569 55.680 54.000 0.184 0.000 0.883 16 D CB 0.564 41.429 40.800 0.108 0.000 1.149 16 D HN 0.467 nan 8.370 nan 0.000 0.488 17 G N 3.007 111.920 108.800 0.188 0.000 2.299 17 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.237 17 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.237 17 G C 0.212 175.156 174.900 0.073 0.000 1.027 17 G CA 0.110 45.264 45.100 0.090 0.000 0.619 17 G HN 0.534 nan 8.290 nan 0.000 0.513 18 Y N 1.109 121.448 120.300 0.065 0.000 2.721 18 Y HA 0.298 4.846 4.550 -0.003 0.000 0.329 18 Y C 1.540 177.480 175.900 0.067 0.000 1.211 18 Y CA 1.794 59.927 58.100 0.056 0.000 1.512 18 Y CB 0.590 39.077 38.460 0.044 0.000 1.249 18 Y HN 0.541 nan 8.280 nan 0.000 0.549 19 Q N 2.578 122.456 119.800 0.129 0.000 2.452 19 Q HA -0.249 4.090 4.340 -0.003 0.000 0.248 19 Q C 0.990 177.017 176.000 0.045 0.000 0.874 19 Q CA 1.541 57.397 55.803 0.088 0.000 1.208 19 Q CB -1.445 27.365 28.738 0.121 0.000 1.569 19 Q HN 1.312 nan 8.270 nan 0.000 0.579 20 G N -1.365 107.458 108.800 0.038 0.000 2.153 20 G HA2 -0.275 3.684 3.960 -0.003 0.000 0.252 20 G HA3 -0.275 3.684 3.960 -0.003 0.000 0.252 20 G C -0.011 174.898 174.900 0.015 0.000 0.994 20 G CA 0.124 45.237 45.100 0.022 0.000 0.698 20 G HN 0.445 nan 8.290 nan 0.000 0.521 21 I N 1.968 122.550 120.570 0.019 0.000 2.342 21 I HA 0.454 4.622 4.170 -0.003 0.000 0.291 21 I C 1.163 177.320 176.117 0.067 0.000 1.010 21 I CA -0.609 60.646 61.300 -0.075 0.000 1.308 21 I CB 0.905 38.734 38.000 -0.285 0.000 1.400 21 I HN 0.373 nan 8.210 nan 0.000 0.488 22 S N 6.173 121.898 115.700 0.041 0.000 2.707 22 S HA 0.492 4.960 4.470 -0.003 0.000 0.276 22 S C 1.140 175.854 174.600 0.190 0.000 1.179 22 S CA -0.785 57.484 58.200 0.116 0.000 0.992 22 S CB 1.421 64.671 63.200 0.082 0.000 1.030 22 S HN 0.530 nan 8.310 nan 0.000 0.554 23 L N 0.369 121.708 121.223 0.192 0.000 2.191 23 L HA -0.076 4.262 4.340 -0.003 0.000 0.212 23 L C 2.218 179.200 176.870 0.186 0.000 1.103 23 L CA 0.933 55.898 54.840 0.209 0.000 0.769 23 L CB -0.775 41.365 42.059 0.135 0.000 0.908 23 L HN 0.685 nan 8.230 nan 0.000 0.438 24 L N -0.574 120.738 121.223 0.149 0.000 2.056 24 L HA -0.180 4.158 4.340 -0.003 0.000 0.207 24 L C 2.444 179.362 176.870 0.080 0.000 1.078 24 L CA 1.287 56.230 54.840 0.170 0.000 0.749 24 L CB -0.514 41.647 42.059 0.171 0.000 0.901 24 L HN 0.268 nan 8.230 nan 0.000 0.433 25 E N -0.549 119.659 120.200 0.013 0.000 2.110 25 E HA -0.239 4.110 4.350 -0.003 0.000 0.193 25 E C 2.083 178.552 176.600 -0.219 0.000 0.988 25 E CA 1.534 57.868 56.400 -0.110 0.000 0.804 25 E CB -0.145 29.492 29.700 -0.104 0.000 0.745 25 E HN 0.471 nan 8.360 nan 0.000 0.458 26 W N 0.606 121.846 121.300 -0.100 0.000 2.409 26 W HA -0.086 4.573 4.660 -0.001 0.000 0.299 26 W C 2.567 179.003 176.519 -0.137 0.000 1.203 26 W CA 0.807 58.055 57.345 -0.162 0.000 1.298 26 W CB -0.095 29.280 29.460 -0.142 0.000 1.127 26 W HN 0.074 nan 8.180 nan 0.000 0.528 27 A N -0.710 122.217 122.820 0.179 0.000 1.908 27 A HA -0.290 4.028 4.320 -0.003 0.000 0.218 27 A C 1.900 179.479 177.584 -0.008 0.000 1.181 27 A CA 1.814 53.986 52.037 0.225 0.000 0.627 27 A CB -1.523 17.671 19.000 0.324 0.000 0.818 27 A HN 0.470 nan 8.150 nan 0.000 0.445 28 c N -1.216 117.024 118.600 -0.599 0.000 2.462 28 c HA -0.028 4.540 4.570 -0.003 0.000 0.278 28 c C 2.657 176.443 174.090 -0.507 0.000 1.253 28 c CA 1.255 56.648 56.329 -1.559 0.000 1.713 28 c CB -1.374 40.131 42.510 -1.675 0.000 2.049 28 c HN 0.404 nan 8.230 nan 0.000 0.477 29 V N 1.515 121.286 119.914 -0.239 0.000 2.287 29 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 29 V C 2.489 178.615 176.094 0.052 0.000 1.053 29 V CA 2.480 64.750 62.300 -0.052 0.000 1.027 29 V CB -0.687 31.005 31.823 -0.218 0.000 0.646 29 V HN 0.621 nan 8.190 nan 0.000 0.447 30 L N -1.437 119.832 121.223 0.077 0.000 2.141 30 L HA -0.151 4.187 4.340 -0.003 0.000 0.209 30 L C 2.340 179.197 176.870 -0.022 0.000 1.094 30 L CA 1.522 56.411 54.840 0.082 0.000 0.763 30 L CB -0.617 41.490 42.059 0.082 0.000 0.908 30 L HN 0.367 nan 8.230 nan 0.000 0.437 31 F N 0.759 120.551 119.950 -0.263 0.000 2.102 31 F HA -0.239 4.286 4.527 -0.003 0.000 0.298 31 F C 2.440 177.987 175.800 -0.422 0.000 1.105 31 F CA 1.860 59.435 58.000 -0.708 0.000 1.239 31 F CB -0.240 38.389 39.000 -0.617 0.000 0.991 31 F HN 0.084 nan 8.300 nan 0.000 0.474 32 H N -1.324 117.691 119.070 -0.092 0.000 2.462 32 H HA -0.050 4.504 4.556 -0.003 0.000 0.292 32 H C 2.134 177.402 175.328 -0.099 0.000 1.049 32 H CA 1.741 57.747 56.048 -0.070 0.000 1.334 32 H CB -0.320 29.468 29.762 0.043 0.000 1.404 32 H HN 0.216 nan 8.280 nan 0.000 0.544 33 T N -1.058 113.528 114.554 0.054 0.000 2.809 33 T HA -0.085 4.263 4.350 -0.003 0.000 0.260 33 T C 1.733 176.435 174.700 0.005 0.000 1.039 33 T CA 1.509 63.668 62.100 0.099 0.000 1.141 33 T CB -0.039 68.984 68.868 0.257 0.000 0.869 33 T HN 0.451 nan 8.240 nan 0.000 0.437 34 S N -0.805 114.845 115.700 -0.083 0.000 2.893 34 S HA 0.461 4.929 4.470 -0.003 0.000 0.258 34 S C 1.460 175.931 174.600 -0.214 0.000 1.034 34 S CA 0.449 58.592 58.200 -0.095 0.000 1.167 34 S CB 0.294 63.494 63.200 -0.001 0.000 1.137 34 S HN 0.648 nan 8.310 nan 0.000 0.650 35 G N 1.293 109.797 108.800 -0.494 0.000 2.187 35 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.261 35 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.261 35 G C 0.375 175.068 174.900 -0.344 0.000 1.000 35 G CA 0.392 45.064 45.100 -0.713 0.000 0.718 35 G HN 0.918 nan 8.290 nan 0.000 0.519 36 Y N -2.191 118.028 120.300 -0.135 0.000 4.729 36 Y HA -0.164 4.385 4.550 -0.003 0.000 0.239 36 Y C 0.799 176.677 175.900 -0.036 0.000 1.043 36 Y CA 0.345 58.416 58.100 -0.050 0.000 2.045 36 Y CB -2.205 36.272 38.460 0.029 0.000 1.599 36 Y HN 0.554 nan 8.280 nan 0.000 0.655 37 D N 0.908 121.354 120.400 0.078 0.000 2.365 37 D HA 0.260 4.898 4.640 -0.003 0.000 0.237 37 D C 1.332 177.669 176.300 0.062 0.000 1.190 37 D CA 0.734 54.767 54.000 0.055 0.000 0.867 37 D CB 0.924 41.732 40.800 0.013 0.000 1.050 37 D HN 0.326 nan 8.370 nan 0.000 0.491 38 T N 0.875 115.469 114.554 0.068 0.000 2.977 38 T HA -0.163 4.186 4.350 -0.003 0.000 0.271 38 T C 1.100 175.852 174.700 0.087 0.000 1.105 38 T CA 1.049 63.195 62.100 0.077 0.000 1.116 38 T CB -0.030 68.878 68.868 0.067 0.000 0.878 38 T HN 0.452 nan 8.240 nan 0.000 0.509 39 Q N 0.605 120.448 119.800 0.072 0.000 2.198 39 Q HA 0.506 4.844 4.340 -0.003 0.000 0.209 39 Q C 0.501 176.540 176.000 0.065 0.000 0.848 39 Q CA -0.362 55.487 55.803 0.077 0.000 0.974 39 Q CB 0.580 29.354 28.738 0.060 0.000 1.115 39 Q HN 0.661 nan 8.270 nan 0.000 0.494 40 A N 1.120 123.972 122.820 0.053 0.000 2.548 40 A HA 0.230 4.548 4.320 -0.003 0.000 0.247 40 A C -0.050 177.528 177.584 -0.011 0.000 1.067 40 A CA 0.254 52.302 52.037 0.018 0.000 0.757 40 A CB 0.317 19.325 19.000 0.013 0.000 0.996 40 A HN 0.126 nan 8.150 nan 0.000 0.504 41 V N 4.580 124.455 119.914 -0.065 0.000 2.409 41 V HA 0.419 4.537 4.120 -0.003 0.000 0.290 41 V C -0.543 175.452 176.094 -0.164 0.000 1.017 41 V CA -0.351 61.837 62.300 -0.187 0.000 0.841 41 V CB 1.514 33.250 31.823 -0.146 0.000 1.003 41 V HN 0.669 nan 8.190 nan 0.000 0.426 42 V N 4.358 124.153 119.914 -0.198 0.000 2.531 42 V HA 0.485 4.604 4.120 -0.003 0.000 0.301 42 V C -0.247 175.772 176.094 -0.125 0.000 1.034 42 V CA -0.928 61.298 62.300 -0.124 0.000 0.865 42 V CB 2.235 34.012 31.823 -0.076 0.000 0.995 42 V HN 0.813 nan 8.190 nan 0.000 0.424 43 N N 3.095 121.745 118.700 -0.083 0.000 2.529 43 N HA 0.315 5.053 4.740 -0.003 0.000 0.278 43 N C -0.017 175.471 175.510 -0.037 0.000 1.146 43 N CA -0.135 52.883 53.050 -0.054 0.000 0.980 43 N CB 1.165 39.633 38.487 -0.031 0.000 1.124 43 N HN 0.810 nan 8.380 nan 0.000 0.458 44 D N 0.128 120.513 120.400 -0.025 0.000 2.540 44 D HA 0.233 4.871 4.640 -0.003 0.000 0.229 44 D C -0.726 175.571 176.300 -0.005 0.000 1.258 44 D CA -0.133 53.853 54.000 -0.022 0.000 1.158 44 D CB 0.691 41.472 40.800 -0.030 0.000 1.178 44 D HN 0.358 nan 8.370 nan 0.000 0.541 45 N N -0.179 118.522 118.700 0.003 0.000 2.699 45 N HA 0.354 5.092 4.740 -0.003 0.000 0.232 45 N C 0.599 176.134 175.510 0.042 0.000 1.027 45 N CA 0.181 53.241 53.050 0.017 0.000 0.920 45 N CB 1.156 39.651 38.487 0.013 0.000 1.148 45 N HN 0.668 nan 8.380 nan 0.000 0.509 46 G N 1.231 110.067 108.800 0.060 0.000 2.284 46 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.230 46 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.230 46 G C 0.224 175.263 174.900 0.231 0.000 1.021 46 G CA 0.431 45.602 45.100 0.119 0.000 0.619 46 G HN 0.635 nan 8.290 nan 0.000 0.510 47 S N -0.746 115.040 115.700 0.143 0.000 2.759 47 S HA 0.862 5.330 4.470 -0.003 0.000 0.310 47 S C -0.558 174.074 174.600 0.053 0.000 1.123 47 S CA 0.082 58.357 58.200 0.126 0.000 0.959 47 S CB 2.302 65.413 63.200 -0.149 0.000 1.172 47 S HN 0.682 nan 8.310 nan 0.000 0.539 48 T N 1.114 115.700 114.554 0.053 0.000 2.893 48 T HA 0.514 4.863 4.350 -0.003 0.000 0.293 48 T C -1.187 173.460 174.700 -0.088 0.000 1.027 48 T CA -0.612 61.448 62.100 -0.067 0.000 0.988 48 T CB 1.534 70.336 68.868 -0.110 0.000 1.043 48 T HN 0.638 nan 8.240 nan 0.000 0.461 49 E N 1.281 121.362 120.200 -0.199 0.000 2.183 49 E HA 0.488 4.837 4.350 -0.003 0.000 0.271 49 E C -1.364 175.110 176.600 -0.210 0.000 0.919 49 E CA -0.719 55.654 56.400 -0.044 0.000 0.781 49 E CB 1.562 31.275 29.700 0.020 0.000 1.140 49 E HN 0.527 nan 8.360 nan 0.000 0.402 50 Y N 0.664 121.031 120.300 0.112 0.000 2.409 50 Y HA 0.506 5.056 4.550 -0.000 0.000 0.343 50 Y C 0.818 176.798 175.900 0.134 0.000 0.973 50 Y CA -0.153 58.011 58.100 0.106 0.000 1.064 50 Y CB 2.118 40.633 38.460 0.091 0.000 1.207 50 Y HN 0.802 nan 8.280 nan 0.000 0.452 51 G N 1.408 110.362 108.800 0.257 0.000 2.697 51 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.240 51 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.240 51 G C 0.495 175.509 174.900 0.189 0.000 1.346 51 G CA 0.007 45.233 45.100 0.210 0.000 0.887 51 G HN 0.865 nan 8.290 nan 0.000 0.569 52 L N -0.879 120.442 121.223 0.163 0.000 2.021 52 L HA 0.022 4.360 4.340 -0.003 0.000 0.215 52 L C 2.500 179.384 176.870 0.022 0.000 1.074 52 L CA 3.115 57.989 54.840 0.056 0.000 0.760 52 L CB -0.623 41.420 42.059 -0.027 0.000 0.889 52 L HN 0.547 nan 8.230 nan 0.000 0.433 53 F N -1.044 119.019 119.950 0.188 0.000 2.789 53 F HA 0.120 4.646 4.527 -0.001 0.000 0.300 53 F C 0.949 177.051 175.800 0.503 0.000 1.132 53 F CA -0.052 58.166 58.000 0.363 0.000 1.404 53 F CB -0.008 39.168 39.000 0.294 0.000 1.114 53 F HN 0.064 nan 8.300 nan 0.000 0.584 54 Q N 1.040 121.109 119.800 0.448 0.000 2.453 54 Q HA -0.202 4.136 4.340 -0.003 0.000 0.330 54 Q C -0.358 175.861 176.000 0.364 0.000 1.417 54 Q CA 0.579 56.578 55.803 0.327 0.000 0.902 54 Q CB -1.963 26.920 28.738 0.242 0.000 1.154 54 Q HN 0.456 nan 8.270 nan 0.000 0.395 55 I N 0.457 121.231 120.570 0.340 0.000 2.496 55 I HA 0.088 4.256 4.170 -0.003 0.000 0.285 55 I C 1.117 177.430 176.117 0.327 0.000 1.080 55 I CA 0.054 61.488 61.300 0.224 0.000 1.404 55 I CB 1.220 39.287 38.000 0.113 0.000 1.403 55 I HN 0.150 nan 8.210 nan 0.000 0.539 56 S N 3.822 119.741 115.700 0.364 0.000 2.562 56 S HA 0.081 4.549 4.470 -0.003 0.000 0.275 56 S C 0.828 175.569 174.600 0.235 0.000 1.281 56 S CA -0.817 57.573 58.200 0.316 0.000 1.045 56 S CB 0.838 64.210 63.200 0.287 0.000 0.962 56 S HN 0.700 nan 8.310 nan 0.000 0.503 57 D N 3.761 124.256 120.400 0.158 0.000 2.363 57 D HA -0.060 4.579 4.640 -0.003 0.000 0.226 57 D C 1.509 177.605 176.300 -0.341 0.000 1.020 57 D CA 0.253 54.276 54.000 0.037 0.000 0.892 57 D CB -0.193 40.731 40.800 0.205 0.000 0.900 57 D HN 0.612 nan 8.370 nan 0.000 0.531 58 R N -0.596 119.499 120.500 -0.676 0.000 2.066 58 R HA -0.072 4.267 4.340 -0.003 0.000 0.232 58 R C 0.747 176.420 176.300 -1.046 0.000 1.131 58 R CA 1.374 56.616 56.100 -1.430 0.000 0.955 58 R CB -0.036 29.343 30.300 -1.535 0.000 0.851 58 R HN 0.217 nan 8.270 nan 0.000 0.432 59 F N -3.545 116.164 119.950 -0.403 0.000 2.784 59 F HA 0.229 4.754 4.527 -0.004 0.000 0.316 59 F C 1.105 176.523 175.800 -0.637 0.000 1.026 59 F CA -0.710 56.935 58.000 -0.592 0.000 1.188 59 F CB -0.228 38.199 39.000 -0.955 0.000 0.999 59 F HN -0.027 nan 8.300 nan 0.000 0.605 60 W N 0.397 121.736 121.300 0.065 0.000 2.588 60 W HA 0.259 4.916 4.660 -0.005 0.000 0.277 60 W C 0.862 177.362 176.519 -0.032 0.000 1.221 60 W CA 0.170 57.514 57.345 -0.002 0.000 1.355 60 W CB -0.271 29.154 29.460 -0.060 0.000 1.083 60 W HN -0.019 nan 8.180 nan 0.000 0.581 61 c N -0.535 118.158 118.600 0.156 0.000 2.848 61 c HA 0.740 5.308 4.570 -0.003 0.000 0.317 61 c C -0.390 173.699 174.090 -0.000 0.000 1.260 61 c CA -1.708 54.648 56.329 0.046 0.000 1.656 61 c CB 1.321 43.825 42.510 -0.009 0.000 2.174 61 c HN 0.129 nan 8.230 nan 0.000 0.479 62 K N 1.499 121.883 120.400 -0.026 0.000 2.213 62 K HA 0.629 4.948 4.320 -0.003 0.000 0.270 62 K C 0.207 176.782 176.600 -0.042 0.000 1.002 62 K CA 0.147 56.428 56.287 -0.010 0.000 0.868 62 K CB 1.108 33.607 32.500 -0.002 0.000 1.093 62 K HN 1.072 nan 8.250 nan 0.000 0.454 63 S N 1.415 117.122 115.700 0.013 0.000 2.798 63 S HA 0.183 4.651 4.470 -0.003 0.000 0.312 63 S C 0.857 175.488 174.600 0.051 0.000 1.122 63 S CA -0.611 57.595 58.200 0.010 0.000 0.949 63 S CB 1.300 64.562 63.200 0.104 0.000 1.235 63 S HN 0.531 nan 8.310 nan 0.000 0.552 64 S N -0.599 115.136 115.700 0.058 0.000 2.489 64 S HA 0.028 4.496 4.470 -0.003 0.000 0.228 64 S C 1.242 175.868 174.600 0.043 0.000 0.995 64 S CA 1.036 59.262 58.200 0.044 0.000 0.934 64 S CB -0.592 62.632 63.200 0.041 0.000 0.771 64 S HN 0.680 nan 8.310 nan 0.000 0.522 65 E N -0.356 119.891 120.200 0.079 0.000 2.216 65 E HA 0.291 4.639 4.350 -0.003 0.000 0.192 65 E C -0.250 176.330 176.600 -0.034 0.000 0.973 65 E CA 0.372 56.791 56.400 0.032 0.000 0.851 65 E CB 0.100 29.840 29.700 0.067 0.000 0.804 65 E HN 0.458 nan 8.360 nan 0.000 0.477 66 F N 0.733 120.683 119.950 0.001 0.000 2.441 66 F HA 0.282 4.807 4.527 -0.004 0.000 0.337 66 F C -1.874 173.912 175.800 -0.023 0.000 1.182 66 F CA -2.365 55.622 58.000 -0.021 0.000 1.279 66 F CB 1.175 40.152 39.000 -0.038 0.000 1.614 66 F HN 0.000 nan 8.300 nan 0.000 0.574 67 P HA -0.197 nan 4.420 nan 0.000 0.222 67 P C 1.289 178.630 177.300 0.067 0.000 1.147 67 P CA 1.041 64.169 63.100 0.046 0.000 0.790 67 P CB 0.153 31.851 31.700 -0.003 0.000 0.780 68 E N -0.704 119.556 120.200 0.101 0.000 2.489 68 E HA 0.012 4.360 4.350 -0.003 0.000 0.193 68 E C 0.395 177.083 176.600 0.146 0.000 1.057 68 E CA 0.059 56.524 56.400 0.108 0.000 0.866 68 E CB -0.413 29.344 29.700 0.095 0.000 0.916 68 E HN -0.003 nan 8.360 nan 0.000 0.500 69 S N 0.957 116.766 115.700 0.182 0.000 2.552 69 S HA -0.036 4.432 4.470 -0.003 0.000 0.289 69 S C 0.636 175.256 174.600 0.033 0.000 1.304 69 S CA -0.183 58.063 58.200 0.077 0.000 1.063 69 S CB 0.794 64.017 63.200 0.039 0.000 0.848 69 S HN 0.146 nan 8.310 nan 0.000 0.499 70 E N 2.979 123.181 120.200 0.003 0.000 2.347 70 E HA -0.037 4.312 4.350 -0.003 0.000 0.196 70 E C 0.763 177.337 176.600 -0.044 0.000 1.008 70 E CA 0.444 56.826 56.400 -0.031 0.000 0.852 70 E CB -0.419 29.231 29.700 -0.083 0.000 0.783 70 E HN 0.863 nan 8.360 nan 0.000 0.505 71 N N 0.496 119.172 118.700 -0.040 0.000 2.686 71 N HA -0.258 4.480 4.740 -0.003 0.000 0.261 71 N C 0.359 175.862 175.510 -0.012 0.000 1.001 71 N CA -0.138 52.904 53.050 -0.012 0.000 0.764 71 N CB -0.733 37.754 38.487 0.000 0.000 0.898 71 N HN 0.219 nan 8.380 nan 0.000 0.544 72 I N -0.555 119.984 120.570 -0.051 0.000 2.248 72 I HA -0.341 3.827 4.170 -0.003 0.000 0.248 72 I C 2.091 178.259 176.117 0.085 0.000 1.107 72 I CA 1.283 62.568 61.300 -0.026 0.000 1.373 72 I CB -0.306 37.596 38.000 -0.163 0.000 1.055 72 I HN 0.555 nan 8.210 nan 0.000 0.418 73 c N 1.117 119.804 118.600 0.145 0.000 2.539 73 c HA 0.208 4.776 4.570 -0.003 0.000 0.271 73 c C 1.762 175.874 174.090 0.037 0.000 1.412 73 c CA 0.355 56.745 56.329 0.100 0.000 1.729 73 c CB -1.633 40.938 42.510 0.102 0.000 1.739 73 c HN 0.776 nan 8.230 nan 0.000 0.570 74 G N 1.353 110.169 108.800 0.026 0.000 2.338 74 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.296 74 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.296 74 G C -0.374 174.524 174.900 -0.003 0.000 1.040 74 G CA 0.665 45.769 45.100 0.006 0.000 1.004 74 G HN 0.639 nan 8.290 nan 0.000 0.509 75 I N -0.848 119.720 120.570 -0.004 0.000 2.841 75 I HA 0.570 4.739 4.170 -0.003 0.000 0.298 75 I C 0.288 176.383 176.117 -0.036 0.000 1.304 75 I CA -0.796 60.493 61.300 -0.020 0.000 1.019 75 I CB 1.982 39.968 38.000 -0.024 0.000 1.282 75 I HN 0.239 nan 8.210 nan 0.000 0.432 76 S N 4.011 119.682 115.700 -0.049 0.000 2.549 76 S HA 0.085 4.553 4.470 -0.003 0.000 0.279 76 S C 1.131 175.648 174.600 -0.139 0.000 1.321 76 S CA -0.443 57.710 58.200 -0.078 0.000 1.054 76 S CB 0.773 63.935 63.200 -0.062 0.000 0.899 76 S HN 0.788 nan 8.310 nan 0.000 0.497 77 c N 3.566 122.016 118.600 -0.250 0.000 2.410 77 c HA -0.052 4.516 4.570 -0.003 0.000 0.281 77 c C 2.100 175.935 174.090 -0.425 0.000 1.318 77 c CA 0.392 56.422 56.329 -0.497 0.000 1.776 77 c CB -1.282 40.555 42.510 -1.122 0.000 1.942 77 c HN 0.844 nan 8.230 nan 0.000 0.508 78 D N 0.697 120.943 120.400 -0.255 0.000 2.310 78 D HA -0.083 4.555 4.640 -0.003 0.000 0.212 78 D C 1.998 178.272 176.300 -0.045 0.000 0.965 78 D CA 1.015 54.954 54.000 -0.103 0.000 0.879 78 D CB -0.277 40.495 40.800 -0.047 0.000 0.921 78 D HN 0.324 nan 8.370 nan 0.000 0.510 79 K N 0.122 120.487 120.400 -0.058 0.000 2.439 79 K HA 0.106 4.424 4.320 -0.003 0.000 0.197 79 K C 1.568 178.168 176.600 -0.001 0.000 1.041 79 K CA 0.136 56.408 56.287 -0.024 0.000 0.970 79 K CB -0.094 32.387 32.500 -0.031 0.000 0.773 79 K HN 0.200 nan 8.250 nan 0.000 0.479 80 L N -0.235 120.990 121.223 0.003 0.000 2.607 80 L HA 0.172 4.511 4.340 -0.003 0.000 0.228 80 L C 0.780 177.722 176.870 0.120 0.000 1.123 80 L CA 0.087 54.968 54.840 0.069 0.000 0.890 80 L CB 0.153 42.269 42.059 0.095 0.000 1.103 80 L HN 0.014 nan 8.230 nan 0.000 0.468 81 L N -0.162 121.119 121.223 0.097 0.000 2.769 81 L HA 0.148 4.487 4.340 -0.003 0.000 0.240 81 L C 0.187 177.105 176.870 0.079 0.000 1.163 81 L CA -0.325 54.586 54.840 0.118 0.000 0.962 81 L CB -0.118 42.027 42.059 0.143 0.000 1.258 81 L HN 0.278 nan 8.230 nan 0.000 0.513 82 D N -2.989 117.448 120.400 0.061 0.000 2.588 82 D HA 0.129 4.767 4.640 -0.003 0.000 0.268 82 D C 0.207 176.534 176.300 0.046 0.000 1.176 82 D CA -0.575 53.453 54.000 0.046 0.000 1.080 82 D CB 0.614 41.432 40.800 0.031 0.000 1.186 82 D HN -0.260 nan 8.370 nan 0.000 0.619 83 D N -1.622 118.798 120.400 0.035 0.000 2.339 83 D HA 0.067 4.705 4.640 -0.003 0.000 0.217 83 D C -0.336 175.981 176.300 0.028 0.000 1.050 83 D CA 0.280 54.300 54.000 0.032 0.000 0.856 83 D CB 0.038 40.852 40.800 0.025 0.000 0.922 83 D HN 0.265 nan 8.370 nan 0.000 0.518 84 E N 0.739 120.954 120.200 0.024 0.000 1.893 84 E HA 0.093 4.441 4.350 -0.003 0.000 0.269 84 E C 0.531 177.142 176.600 0.018 0.000 1.129 84 E CA -0.143 56.267 56.400 0.016 0.000 0.904 84 E CB 0.352 30.056 29.700 0.008 0.000 1.077 84 E HN -0.081 nan 8.360 nan 0.000 0.407 85 L N 2.724 123.961 121.223 0.023 0.000 2.551 85 L HA -0.050 4.288 4.340 -0.003 0.000 0.228 85 L C 1.105 177.966 176.870 -0.015 0.000 1.153 85 L CA 0.918 55.778 54.840 0.033 0.000 0.851 85 L CB -0.537 41.559 42.059 0.061 0.000 0.959 85 L HN 0.478 nan 8.230 nan 0.000 0.451 86 D N 0.621 121.001 120.400 -0.033 0.000 2.123 86 D HA -0.206 4.432 4.640 -0.003 0.000 0.196 86 D C 1.543 177.784 176.300 -0.098 0.000 0.992 86 D CA 1.639 55.597 54.000 -0.069 0.000 0.833 86 D CB 0.109 40.877 40.800 -0.053 0.000 0.954 86 D HN 0.500 nan 8.370 nan 0.000 0.455 87 D N 0.441 120.797 120.400 -0.074 0.000 2.183 87 D HA -0.133 4.506 4.640 -0.003 0.000 0.203 87 D C 1.255 177.478 176.300 -0.129 0.000 0.969 87 D CA 0.723 54.670 54.000 -0.088 0.000 0.842 87 D CB -0.651 40.117 40.800 -0.055 0.000 0.957 87 D HN 0.088 nan 8.370 nan 0.000 0.484 88 D N 0.662 120.994 120.400 -0.114 0.000 2.117 88 D HA -0.075 4.563 4.640 -0.003 0.000 0.197 88 D C 2.152 178.161 176.300 -0.485 0.000 0.987 88 D CA 0.817 54.714 54.000 -0.171 0.000 0.829 88 D CB -0.226 40.593 40.800 0.032 0.000 0.961 88 D HN 0.275 nan 8.370 nan 0.000 0.460 89 I N 0.906 121.208 120.570 -0.448 0.000 2.179 89 I HA -0.269 3.899 4.170 -0.003 0.000 0.242 89 I C 2.395 178.210 176.117 -0.504 0.000 1.088 89 I CA 1.074 62.011 61.300 -0.605 0.000 1.357 89 I CB -0.272 37.513 38.000 -0.358 0.000 1.051 89 I HN -0.017 nan 8.210 nan 0.000 0.409 90 A N -0.435 122.186 122.820 -0.331 0.000 1.933 90 A HA -0.284 4.035 4.320 -0.003 0.000 0.218 90 A C 2.511 179.945 177.584 -0.250 0.000 1.175 90 A CA 1.913 53.794 52.037 -0.261 0.000 0.628 90 A CB -1.273 17.626 19.000 -0.168 0.000 0.814 90 A HN 0.624 nan 8.150 nan 0.000 0.444 91 c N -0.886 117.559 118.600 -0.259 0.000 2.466 91 c HA 0.180 4.748 4.570 -0.003 0.000 0.278 91 c C 3.169 177.061 174.090 -0.329 0.000 1.288 91 c CA 1.015 57.211 56.329 -0.220 0.000 1.722 91 c CB -1.295 41.113 42.510 -0.169 0.000 2.017 91 c HN 0.680 nan 8.230 nan 0.000 0.488 92 A N 0.436 122.966 122.820 -0.484 0.000 1.908 92 A HA -0.203 4.115 4.320 -0.003 0.000 0.218 92 A C 2.218 179.647 177.584 -0.258 0.000 1.181 92 A CA 1.895 53.676 52.037 -0.427 0.000 0.627 92 A CB -0.620 17.754 19.000 -1.043 0.000 0.818 92 A HN 0.762 nan 8.150 nan 0.000 0.445 93 K N -0.236 119.964 120.400 -0.334 0.000 2.103 93 K HA -0.141 4.177 4.320 -0.003 0.000 0.207 93 K C 2.015 178.548 176.600 -0.112 0.000 1.048 93 K CA 1.546 57.691 56.287 -0.237 0.000 0.930 93 K CB -0.158 32.129 32.500 -0.354 0.000 0.716 93 K HN 0.436 nan 8.250 nan 0.000 0.444 94 K N 0.607 120.934 120.400 -0.123 0.000 2.097 94 K HA -0.065 4.253 4.320 -0.003 0.000 0.205 94 K C 2.115 178.674 176.600 -0.068 0.000 1.050 94 K CA 1.009 57.280 56.287 -0.026 0.000 0.938 94 K CB -0.093 32.438 32.500 0.051 0.000 0.718 94 K HN 0.137 nan 8.250 nan 0.000 0.442 95 I N 1.234 121.588 120.570 -0.359 0.000 2.252 95 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 95 I C 2.221 178.251 176.117 -0.145 0.000 1.102 95 I CA 1.079 61.974 61.300 -0.676 0.000 1.385 95 I CB -0.201 37.094 38.000 -1.175 0.000 1.064 95 I HN 0.092 nan 8.210 nan 0.000 0.414 96 L N 0.415 121.662 121.223 0.041 0.000 2.046 96 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 96 L C 2.729 179.665 176.870 0.111 0.000 1.077 96 L CA 1.387 56.322 54.840 0.159 0.000 0.747 96 L CB -0.609 41.566 42.059 0.193 0.000 0.896 96 L HN 0.245 nan 8.230 nan 0.000 0.432 97 A N -0.598 122.274 122.820 0.087 0.000 2.016 97 A HA -0.026 4.292 4.320 -0.003 0.000 0.217 97 A C 2.109 179.748 177.584 0.091 0.000 1.162 97 A CA 1.092 53.184 52.037 0.091 0.000 0.662 97 A CB -0.271 18.780 19.000 0.085 0.000 0.812 97 A HN 0.375 nan 8.150 nan 0.000 0.450 98 I N -1.874 118.764 120.570 0.113 0.000 2.899 98 I HA 0.038 4.207 4.170 -0.003 0.000 0.257 98 I C 2.272 178.472 176.117 0.138 0.000 1.115 98 I CA 1.274 62.659 61.300 0.141 0.000 1.451 98 I CB 0.116 38.265 38.000 0.249 0.000 1.251 98 I HN 0.205 nan 8.210 nan 0.000 0.456 99 K N 1.016 121.510 120.400 0.157 0.000 2.214 99 K HA 0.306 4.624 4.320 -0.003 0.000 0.201 99 K C 0.570 177.242 176.600 0.120 0.000 1.049 99 K CA 1.070 57.445 56.287 0.146 0.000 0.978 99 K CB 0.304 32.925 32.500 0.202 0.000 0.842 99 K HN 0.347 nan 8.250 nan 0.000 0.474 100 G N 0.088 108.962 108.800 0.123 0.000 2.603 100 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.686 100 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.686 100 G C 0.286 175.318 174.900 0.221 0.000 1.286 100 G CA -0.324 44.861 45.100 0.143 0.000 0.871 100 G HN 0.215 nan 8.290 nan 0.000 0.568 101 I N 0.164 120.830 120.570 0.160 0.000 2.399 101 I HA -0.056 4.112 4.170 -0.003 0.000 0.254 101 I C 1.973 178.237 176.117 0.246 0.000 1.146 101 I CA 2.400 63.779 61.300 0.132 0.000 1.412 101 I CB -0.122 37.643 38.000 -0.392 0.000 1.076 101 I HN 0.500 nan 8.210 nan 0.000 0.432 102 D N -0.992 119.519 120.400 0.186 0.000 2.378 102 D HA -0.215 4.423 4.640 -0.003 0.000 0.222 102 D C 1.795 178.162 176.300 0.112 0.000 0.980 102 D CA 0.641 54.743 54.000 0.170 0.000 0.907 102 D CB -0.283 40.593 40.800 0.127 0.000 0.899 102 D HN 0.533 nan 8.370 nan 0.000 0.527 103 Y N 0.392 120.667 120.300 -0.041 0.000 2.207 103 Y HA -0.182 4.367 4.550 -0.001 0.000 0.287 103 Y C 0.550 176.243 175.900 -0.345 0.000 1.156 103 Y CA 1.001 58.925 58.100 -0.293 0.000 1.182 103 Y CB -0.055 37.978 38.460 -0.712 0.000 0.979 103 Y HN -0.058 nan 8.280 nan 0.000 0.521 104 W N 3.294 124.646 121.300 0.085 0.000 2.507 104 W HA 0.151 4.808 4.660 -0.005 0.000 0.334 104 W C 0.830 177.345 176.519 -0.007 0.000 1.165 104 W CA -0.559 56.804 57.345 0.030 0.000 1.460 104 W CB 0.534 30.061 29.460 0.111 0.000 1.404 104 W HN 0.227 nan 8.180 nan 0.000 0.435 105 K N 2.152 122.569 120.400 0.028 0.000 2.280 105 K HA -0.126 4.193 4.320 -0.003 0.000 0.202 105 K C 2.003 178.635 176.600 0.053 0.000 1.047 105 K CA 1.210 57.510 56.287 0.020 0.000 0.942 105 K CB 0.159 32.630 32.500 -0.048 0.000 0.739 105 K HN 0.366 nan 8.250 nan 0.000 0.457 106 A N 0.518 123.396 122.820 0.096 0.000 2.067 106 A HA -0.136 4.183 4.320 -0.003 0.000 0.217 106 A C 1.858 179.444 177.584 0.003 0.000 1.156 106 A CA 0.589 52.639 52.037 0.021 0.000 0.683 106 A CB -0.479 18.560 19.000 0.064 0.000 0.808 106 A HN 0.351 nan 8.150 nan 0.000 0.455 107 Y N 0.898 121.173 120.300 -0.042 0.000 2.053 107 Y HA -0.283 4.266 4.550 -0.002 0.000 0.277 107 Y C 2.336 178.176 175.900 -0.099 0.000 1.159 107 Y CA 2.461 60.502 58.100 -0.099 0.000 1.125 107 Y CB -0.373 38.038 38.460 -0.081 0.000 0.969 107 Y HN 0.262 nan 8.280 nan 0.000 0.492 108 K N -0.229 120.060 120.400 -0.184 0.000 1.985 108 K HA -0.141 4.177 4.320 -0.003 0.000 0.210 108 K C -0.465 175.995 176.600 -0.234 0.000 1.047 108 K CA 1.699 57.812 56.287 -0.290 0.000 0.932 108 K CB -1.186 31.256 32.500 -0.098 0.000 0.716 108 K HN 0.334 nan 8.250 nan 0.000 0.439 109 P HA -0.130 nan 4.420 nan 0.000 0.217 109 P C 1.090 178.291 177.300 -0.166 0.000 1.151 109 P CA 1.386 64.405 63.100 -0.134 0.000 0.828 109 P CB 0.098 31.739 31.700 -0.098 0.000 0.788 110 M N -1.426 118.033 119.600 -0.235 0.000 2.516 110 M HA 0.099 4.578 4.480 -0.003 0.000 0.259 110 M C 1.147 177.332 176.300 -0.192 0.000 1.146 110 M CA 0.510 55.630 55.300 -0.299 0.000 1.122 110 M CB -1.054 31.091 32.600 -0.760 0.000 1.341 110 M HN -0.029 nan 8.290 nan 0.000 0.478 111 c N 0.106 118.561 118.600 -0.242 0.000 2.859 111 c HA 0.345 4.914 4.570 -0.003 0.000 0.256 111 c C 1.679 175.593 174.090 -0.292 0.000 1.660 111 c CA -0.386 55.812 56.329 -0.218 0.000 1.755 111 c CB -1.082 41.299 42.510 -0.216 0.000 3.127 111 c HN 0.363 nan 8.230 nan 0.000 0.494 112 S N 1.614 117.156 115.700 -0.262 0.000 2.575 112 S HA 0.090 4.558 4.470 -0.003 0.000 0.215 112 S C 0.504 175.040 174.600 -0.106 0.000 0.966 112 S CA 0.119 58.170 58.200 -0.248 0.000 0.911 112 S CB -0.066 62.992 63.200 -0.236 0.000 0.780 112 S HN 0.936 nan 8.310 nan 0.000 0.514 113 E N -0.398 119.778 120.200 -0.041 0.000 2.439 113 E HA 0.434 4.782 4.350 -0.003 0.000 0.279 113 E C -1.407 175.244 176.600 0.084 0.000 1.077 113 E CA -1.265 55.144 56.400 0.014 0.000 0.849 113 E CB 0.356 30.057 29.700 0.003 0.000 1.408 113 E HN -0.144 nan 8.360 nan 0.000 0.457 114 K N 0.905 121.354 120.400 0.081 0.000 3.419 114 K HA -0.194 4.124 4.320 -0.003 0.000 0.272 114 K C 0.457 177.184 176.600 0.212 0.000 0.973 114 K CA 0.637 56.986 56.287 0.104 0.000 0.749 114 K CB -1.575 30.975 32.500 0.083 0.000 1.403 114 K HN 0.534 nan 8.250 nan 0.000 0.456 115 L N -0.252 121.093 121.223 0.203 0.000 2.307 115 L HA -0.085 4.253 4.340 -0.003 0.000 0.211 115 L C 2.379 179.405 176.870 0.260 0.000 1.099 115 L CA 0.641 55.668 54.840 0.312 0.000 0.816 115 L CB -0.167 41.999 42.059 0.180 0.000 0.952 115 L HN 0.275 nan 8.230 nan 0.000 0.455 116 E N 1.327 121.604 120.200 0.127 0.000 2.160 116 E HA -0.278 4.071 4.350 -0.003 0.000 0.195 116 E C 2.139 178.753 176.600 0.023 0.000 0.991 116 E CA 1.555 57.998 56.400 0.072 0.000 0.810 116 E CB -0.108 29.612 29.700 0.033 0.000 0.742 116 E HN 0.616 nan 8.360 nan 0.000 0.466 117 Q N -1.231 118.531 119.800 -0.063 0.000 2.364 117 Q HA -0.155 4.183 4.340 -0.003 0.000 0.209 117 Q C 1.186 177.001 176.000 -0.308 0.000 0.977 117 Q CA 1.315 56.974 55.803 -0.240 0.000 0.885 117 Q CB -0.636 27.857 28.738 -0.409 0.000 0.941 117 Q HN 0.389 nan 8.270 nan 0.000 0.464 118 W N 1.799 123.110 121.300 0.019 0.000 3.256 118 W HA 0.233 4.892 4.660 -0.002 0.000 0.269 118 W C 0.730 177.277 176.519 0.047 0.000 1.310 118 W CA -0.741 56.628 57.345 0.040 0.000 1.673 118 W CB 0.408 29.911 29.460 0.071 0.000 1.115 118 W HN 0.026 nan 8.180 nan 0.000 0.686 119 R N 1.167 121.769 120.500 0.169 0.000 2.490 119 R HA 0.243 4.582 4.340 -0.003 0.000 0.280 119 R C -0.070 176.280 176.300 0.082 0.000 1.077 119 R CA -0.523 55.651 56.100 0.124 0.000 1.065 119 R CB 0.630 30.980 30.300 0.083 0.000 1.003 119 R HN 0.039 nan 8.270 nan 0.000 0.470 120 c N 5.590 124.238 118.600 0.080 0.000 2.540 120 c HA 0.198 4.767 4.570 -0.003 0.000 0.377 120 c C 1.131 175.242 174.090 0.035 0.000 1.274 120 c CA -0.622 55.739 56.329 0.053 0.000 1.718 120 c CB -0.151 42.390 42.510 0.052 0.000 2.391 120 c HN 0.926 nan 8.230 nan 0.000 0.565 121 E N 2.169 122.380 120.200 0.018 0.000 2.158 121 E HA -0.002 4.347 4.350 -0.003 0.000 0.191 121 E C 0.933 177.539 176.600 0.011 0.000 0.982 121 E CA 0.508 56.914 56.400 0.011 0.000 0.823 121 E CB -0.304 29.395 29.700 -0.003 0.000 0.766 121 E HN 0.628 nan 8.360 nan 0.000 0.468 122 K N 2.665 123.071 120.400 0.009 0.000 2.464 122 K HA -0.096 4.223 4.320 -0.003 0.000 0.265 122 K C -2.014 174.593 176.600 0.011 0.000 1.055 122 K CA -0.177 56.114 56.287 0.007 0.000 1.161 122 K CB -0.552 31.951 32.500 0.005 0.000 0.804 122 K HN -0.046 nan 8.250 nan 0.000 0.486 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.105 63.100 0.009 0.000 0.800 123 P CB 0.000 31.703 31.700 0.005 0.000 0.726