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 3ebk_1_B DATA FIRST_RESID 7 DATA SEQUENCE NEDcFRHESL VPNLDYERFR GSWIIAAGTS EALTQYKcWI DRFSYDDALV DATA SEQUENCE SKYTDSQGKN RTTIRGRTKF EGNKFTIDYN DKGKAFSAPY SVLATDYENY DATA SEQUENCE AIVEGcPAAA NGHVIYVQLR MTLRRFHPKX XXXXXLQHYT LDQVNQNKKA DATA SEQUENCE IEEDLKHFNL KYEDLHSTcH 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.134 175.510 -0.627 0.000 1.280 7 N CA 0.000 52.772 53.050 -0.464 0.000 0.885 7 N CB 0.000 38.335 38.487 -0.254 0.000 1.341 8 E N 0.069 120.037 120.200 -0.385 0.000 2.413 8 E HA 0.132 4.482 4.350 -0.000 0.000 0.203 8 E C -0.114 176.340 176.600 -0.244 0.000 0.957 8 E CA 0.573 56.811 56.400 -0.271 0.000 0.950 8 E CB 0.450 30.078 29.700 -0.120 0.000 0.957 8 E HN 0.210 nan 8.360 nan 0.000 0.497 9 D N -0.028 120.222 120.400 -0.250 0.000 2.392 9 D HA -0.042 4.598 4.640 -0.000 0.000 0.206 9 D C 1.884 178.065 176.300 -0.199 0.000 1.046 9 D CA 0.393 54.292 54.000 -0.169 0.000 0.865 9 D CB 0.192 40.918 40.800 -0.124 0.000 0.969 9 D HN 0.300 nan 8.370 nan 0.000 0.509 10 c N 0.643 119.041 118.600 -0.337 0.000 2.446 10 c HA 0.075 4.645 4.570 -0.000 0.000 0.279 10 c C 1.056 175.071 174.090 -0.125 0.000 1.366 10 c CA -0.496 55.671 56.329 -0.270 0.000 1.763 10 c CB -1.465 40.844 42.510 -0.334 0.000 1.929 10 c HN -0.146 nan 8.230 nan 0.000 0.509 11 F N 1.754 121.689 119.950 -0.025 0.000 2.518 11 F HA 0.381 4.908 4.527 -0.000 0.000 0.359 11 F C 1.669 177.466 175.800 -0.004 0.000 1.118 11 F CA -0.119 57.889 58.000 0.013 0.000 1.287 11 F CB 0.170 39.159 39.000 -0.018 0.000 1.132 11 F HN 0.135 nan 8.300 nan 0.000 0.587 12 R N 0.032 120.680 120.500 0.247 0.000 2.404 12 R HA 0.164 4.504 4.340 -0.000 0.000 0.237 12 R C -0.612 175.565 176.300 -0.204 0.000 0.907 12 R CA -0.132 55.947 56.100 -0.035 0.000 1.063 12 R CB 0.272 30.454 30.300 -0.196 0.000 1.134 12 R HN 0.635 nan 8.270 nan 0.000 0.529 13 H N -0.421 118.693 119.070 0.073 0.000 2.865 13 H HA 0.259 4.815 4.556 -0.000 0.000 0.372 13 H C -1.142 174.225 175.328 0.065 0.000 1.173 13 H CA -0.838 55.261 56.048 0.085 0.000 1.147 13 H CB 1.586 31.351 29.762 0.004 0.000 1.805 13 H HN -0.105 nan 8.280 nan 0.000 0.553 14 E N 0.911 121.292 120.200 0.302 0.000 2.227 14 E HA 0.282 4.632 4.350 -0.000 0.000 0.282 14 E C -0.423 176.314 176.600 0.228 0.000 1.015 14 E CA -0.537 55.983 56.400 0.199 0.000 0.823 14 E CB 0.958 30.767 29.700 0.182 0.000 1.081 14 E HN 0.478 nan 8.360 nan 0.000 0.396 15 S N 3.667 119.408 115.700 0.068 0.000 2.576 15 S HA 0.106 4.575 4.470 -0.000 0.000 0.276 15 S C 0.977 175.613 174.600 0.059 0.000 1.339 15 S CA -0.374 57.841 58.200 0.025 0.000 1.039 15 S CB 0.475 63.619 63.200 -0.093 0.000 0.902 15 S HN 0.645 nan 8.310 nan 0.000 0.516 16 L N 3.819 125.075 121.223 0.055 0.000 2.591 16 L HA 0.176 4.516 4.340 -0.000 0.000 0.228 16 L C 0.301 177.150 176.870 -0.034 0.000 1.133 16 L CA -0.062 54.764 54.840 -0.024 0.000 0.880 16 L CB 0.388 42.394 42.059 -0.088 0.000 1.033 16 L HN 0.669 nan 8.230 nan 0.000 0.450 17 V N -4.189 115.697 119.914 -0.047 0.000 2.502 17 V HA 0.295 4.415 4.120 -0.000 0.000 0.261 17 V C -1.865 174.208 176.094 -0.035 0.000 0.996 17 V CA -1.013 61.258 62.300 -0.049 0.000 1.095 17 V CB 0.408 32.159 31.823 -0.120 0.000 1.325 17 V HN -0.076 nan 8.190 nan 0.000 0.574 18 P HA -0.039 nan 4.420 nan 0.000 0.228 18 P C 0.417 177.729 177.300 0.020 0.000 1.151 18 P CA 0.949 64.047 63.100 -0.002 0.000 0.770 18 P CB 0.222 31.928 31.700 0.011 0.000 0.786 19 N N 0.102 118.822 118.700 0.033 0.000 2.321 19 N HA 0.095 4.835 4.740 -0.000 0.000 0.242 19 N C 0.379 175.938 175.510 0.081 0.000 1.141 19 N CA -0.544 52.537 53.050 0.052 0.000 0.864 19 N CB -0.061 38.455 38.487 0.048 0.000 1.100 19 N HN 0.126 nan 8.380 nan 0.000 0.510 20 L N 1.934 123.203 121.223 0.076 0.000 2.720 20 L HA -0.127 4.212 4.340 -0.000 0.000 0.289 20 L C 0.450 177.412 176.870 0.153 0.000 1.232 20 L CA 0.716 55.629 54.840 0.121 0.000 0.915 20 L CB 0.277 42.336 42.059 0.001 0.000 1.184 20 L HN 0.066 nan 8.230 nan 0.000 0.491 21 D N 3.986 124.527 120.400 0.235 0.000 2.393 21 D HA -0.047 4.593 4.640 -0.000 0.000 0.232 21 D C 0.700 177.035 176.300 0.059 0.000 1.192 21 D CA -0.157 53.870 54.000 0.045 0.000 0.882 21 D CB 0.391 41.063 40.800 -0.213 0.000 1.038 21 D HN 0.619 nan 8.370 nan 0.000 0.499 22 Y N 4.355 124.581 120.300 -0.123 0.000 2.114 22 Y HA -0.221 4.328 4.550 -0.000 0.000 0.282 22 Y C 1.617 177.418 175.900 -0.166 0.000 1.165 22 Y CA 1.931 59.854 58.100 -0.296 0.000 1.148 22 Y CB 0.171 38.348 38.460 -0.471 0.000 0.972 22 Y HN 0.460 nan 8.280 nan 0.000 0.504 23 E N -0.285 119.737 120.200 -0.297 0.000 2.204 23 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 23 E C 2.215 178.628 176.600 -0.311 0.000 0.990 23 E CA 1.101 57.282 56.400 -0.364 0.000 0.821 23 E CB -0.140 29.466 29.700 -0.157 0.000 0.750 23 E HN 0.537 nan 8.360 nan 0.000 0.477 24 R N -0.527 119.826 120.500 -0.245 0.000 2.200 24 R HA -0.005 4.334 4.340 -0.000 0.000 0.208 24 R C 1.942 178.271 176.300 0.050 0.000 1.033 24 R CA 0.381 56.349 56.100 -0.220 0.000 1.000 24 R CB -0.035 29.922 30.300 -0.572 0.000 0.906 24 R HN 0.142 nan 8.270 nan 0.000 0.462 25 F N 1.776 121.706 119.950 -0.033 0.000 2.367 25 F HA 0.081 4.608 4.527 -0.000 0.000 0.298 25 F C 1.067 176.853 175.800 -0.024 0.000 1.094 25 F CA 0.254 58.299 58.000 0.075 0.000 1.409 25 F CB 0.014 38.924 39.000 -0.150 0.000 1.064 25 F HN -0.266 nan 8.300 nan 0.000 0.528 26 R N 0.654 120.938 120.500 -0.359 0.000 2.740 26 R HA 0.348 4.688 4.340 -0.000 0.000 0.263 26 R C 0.296 176.476 176.300 -0.201 0.000 0.997 26 R CA 1.272 57.139 56.100 -0.388 0.000 1.108 26 R CB -0.346 29.613 30.300 -0.568 0.000 0.969 26 R HN 0.571 nan 8.270 nan 0.000 0.431 27 G N 0.539 109.298 108.800 -0.069 0.000 2.316 27 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.349 27 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.349 27 G C -1.415 173.450 174.900 -0.059 0.000 1.274 27 G CA -0.577 44.435 45.100 -0.146 0.000 1.018 27 G HN 0.590 nan 8.290 nan 0.000 0.486 28 S N -0.432 115.118 115.700 -0.249 0.000 2.489 28 S HA 0.763 5.233 4.470 -0.000 0.000 0.291 28 S C -1.246 173.150 174.600 -0.341 0.000 1.151 28 S CA -0.119 57.996 58.200 -0.141 0.000 1.082 28 S CB 0.992 64.114 63.200 -0.130 0.000 1.019 28 S HN 0.538 nan 8.310 nan 0.000 0.492 29 W N 1.903 123.253 121.300 0.083 0.000 2.998 29 W HA 0.608 5.267 4.660 -0.000 0.000 0.335 29 W C -0.679 175.947 176.519 0.179 0.000 1.110 29 W CA -0.571 56.850 57.345 0.126 0.000 1.230 29 W CB 1.037 30.593 29.460 0.159 0.000 1.405 29 W HN 0.491 nan 8.180 nan 0.000 0.493 30 I N 4.156 124.978 120.570 0.420 0.000 2.377 30 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 30 I C -0.490 175.852 176.117 0.375 0.000 0.987 30 I CA -0.714 60.791 61.300 0.343 0.000 1.185 30 I CB 0.687 38.846 38.000 0.264 0.000 1.341 30 I HN 0.325 nan 8.210 nan 0.000 0.455 31 I N 8.514 129.290 120.570 0.343 0.000 2.322 31 I HA 0.223 4.392 4.170 -0.000 0.000 0.292 31 I C 1.166 177.440 176.117 0.261 0.000 1.060 31 I CA -0.023 61.449 61.300 0.287 0.000 1.309 31 I CB 1.369 39.419 38.000 0.084 0.000 1.415 31 I HN 0.787 nan 8.210 nan 0.000 0.492 32 A N 5.604 128.598 122.820 0.290 0.000 1.935 32 A HA 0.562 4.882 4.320 -0.000 0.000 0.214 32 A C 1.017 178.752 177.584 0.253 0.000 1.178 32 A CA 1.044 53.249 52.037 0.281 0.000 0.640 32 A CB 0.143 19.335 19.000 0.321 0.000 0.825 32 A HN 0.780 nan 8.150 nan 0.000 0.447 33 A N -3.063 119.890 122.820 0.222 0.000 2.586 33 A HA 0.645 4.964 4.320 -0.000 0.000 0.291 33 A C -0.236 177.418 177.584 0.117 0.000 1.062 33 A CA 0.022 52.123 52.037 0.107 0.000 0.666 33 A CB 0.182 19.120 19.000 -0.104 0.000 1.281 33 A HN 1.626 nan 8.150 nan 0.000 0.421 34 G N -1.413 107.442 108.800 0.091 0.000 2.600 34 G HA2 0.588 4.548 3.960 -0.000 0.000 0.293 34 G HA3 0.588 4.548 3.960 -0.000 0.000 0.293 34 G C 0.329 175.310 174.900 0.135 0.000 1.408 34 G CA 0.790 45.966 45.100 0.127 0.000 0.782 34 G HN 1.678 nan 8.290 nan 0.000 0.482 35 T N -2.593 112.044 114.554 0.137 0.000 3.100 35 T HA 0.278 4.628 4.350 -0.000 0.000 0.253 35 T C 1.154 175.989 174.700 0.224 0.000 1.118 35 T CA 0.928 63.129 62.100 0.169 0.000 1.058 35 T CB 0.179 69.126 68.868 0.133 0.000 0.953 35 T HN 0.798 nan 8.240 nan 0.000 0.515 36 S N 1.718 117.507 115.700 0.148 0.000 2.438 36 S HA 0.208 4.678 4.470 -0.000 0.000 0.293 36 S C 1.236 175.757 174.600 -0.133 0.000 1.141 36 S CA -0.666 57.562 58.200 0.047 0.000 1.080 36 S CB 1.066 64.279 63.200 0.020 0.000 0.978 36 S HN 0.598 nan 8.310 nan 0.000 0.479 37 E N 4.747 124.786 120.200 -0.268 0.000 2.208 37 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 37 E C 1.728 178.163 176.600 -0.275 0.000 0.988 37 E CA 1.024 57.086 56.400 -0.564 0.000 0.828 37 E CB -0.266 29.202 29.700 -0.387 0.000 0.763 37 E HN 0.675 nan 8.360 nan 0.000 0.478 38 A N 1.852 124.589 122.820 -0.139 0.000 1.969 38 A HA -0.013 4.306 4.320 -0.000 0.000 0.218 38 A C 2.239 179.784 177.584 -0.064 0.000 1.169 38 A CA 0.748 52.732 52.037 -0.088 0.000 0.635 38 A CB -0.550 18.431 19.000 -0.032 0.000 0.810 38 A HN 0.270 nan 8.150 nan 0.000 0.445 39 L N 0.506 121.730 121.223 0.002 0.000 2.456 39 L HA -0.101 4.238 4.340 -0.000 0.000 0.224 39 L C 2.630 179.506 176.870 0.010 0.000 1.148 39 L CA 1.362 56.285 54.840 0.139 0.000 0.825 39 L CB -0.810 41.307 42.059 0.097 0.000 0.937 39 L HN 0.639 nan 8.230 nan 0.000 0.450 40 T N -3.821 110.672 114.554 -0.103 0.000 3.025 40 T HA -0.197 4.153 4.350 -0.000 0.000 0.270 40 T C 1.610 176.217 174.700 -0.155 0.000 1.126 40 T CA 0.814 62.870 62.100 -0.074 0.000 1.105 40 T CB -0.149 68.673 68.868 -0.077 0.000 0.884 40 T HN 0.418 nan 8.240 nan 0.000 0.522 41 Q N 0.024 119.593 119.800 -0.386 0.000 2.224 41 Q HA 0.003 4.343 4.340 -0.000 0.000 0.203 41 Q C -0.387 175.270 176.000 -0.572 0.000 0.970 41 Q CA 0.773 56.232 55.803 -0.574 0.000 0.865 41 Q CB -0.090 28.071 28.738 -0.961 0.000 0.922 41 Q HN 0.728 nan 8.270 nan 0.000 0.445 42 Y N 0.889 121.213 120.300 0.039 0.000 2.504 42 Y HA 0.345 4.895 4.550 -0.000 0.000 0.339 42 Y C -0.269 175.707 175.900 0.126 0.000 0.974 42 Y CA -0.796 57.326 58.100 0.037 0.000 1.232 42 Y CB 0.534 38.929 38.460 -0.109 0.000 1.108 42 Y HN -0.258 nan 8.280 nan 0.000 0.509 43 K N 0.996 121.526 120.400 0.217 0.000 2.118 43 K HA 0.391 4.711 4.320 -0.000 0.000 0.267 43 K C -0.049 176.657 176.600 0.177 0.000 0.991 43 K CA -0.530 55.841 56.287 0.140 0.000 0.916 43 K CB 0.881 33.382 32.500 0.001 0.000 1.041 43 K HN 0.829 nan 8.250 nan 0.000 0.455 44 c N 2.863 121.559 118.600 0.160 0.000 3.899 44 c HA -0.125 4.444 4.570 -0.000 0.000 0.297 44 c C 0.148 174.361 174.090 0.205 0.000 1.371 44 c CA -0.151 56.275 56.329 0.160 0.000 2.088 44 c CB -1.790 40.771 42.510 0.085 0.000 1.346 44 c HN 0.708 nan 8.230 nan 0.000 0.658 45 W N 1.701 123.048 121.300 0.079 0.000 2.308 45 W HA 0.539 5.198 4.660 -0.000 0.000 0.324 45 W C -0.228 176.327 176.519 0.060 0.000 1.387 45 W CA -0.215 57.169 57.345 0.065 0.000 1.250 45 W CB 0.288 29.733 29.460 -0.026 0.000 1.257 45 W HN 0.449 nan 8.180 nan 0.000 0.554 46 I N 6.437 127.075 120.570 0.113 0.000 2.418 46 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 46 I C -0.475 175.746 176.117 0.174 0.000 1.008 46 I CA -0.662 60.743 61.300 0.176 0.000 1.104 46 I CB 1.740 39.745 38.000 0.007 0.000 1.264 46 I HN 0.103 nan 8.210 nan 0.000 0.438 47 D N 5.878 126.487 120.400 0.347 0.000 2.193 47 D HA 0.328 4.968 4.640 -0.000 0.000 0.244 47 D C -0.353 176.037 176.300 0.150 0.000 1.064 47 D CA -0.289 53.849 54.000 0.229 0.000 0.845 47 D CB 1.981 42.949 40.800 0.279 0.000 1.148 47 D HN 0.357 nan 8.370 nan 0.000 0.464 48 R N 3.723 124.212 120.500 -0.019 0.000 2.358 48 R HA 0.270 4.610 4.340 -0.000 0.000 0.309 48 R C -1.116 175.169 176.300 -0.024 0.000 1.026 48 R CA -0.562 55.556 56.100 0.028 0.000 0.909 48 R CB 0.092 30.390 30.300 -0.002 0.000 1.153 48 R HN 0.198 nan 8.270 nan 0.000 0.515 49 F N 2.543 122.563 119.950 0.117 0.000 2.420 49 F HA 0.312 4.839 4.527 -0.000 0.000 0.352 49 F C 0.673 176.495 175.800 0.037 0.000 1.108 49 F CA 0.128 58.210 58.000 0.137 0.000 1.162 49 F CB 1.753 40.849 39.000 0.160 0.000 1.118 49 F HN 0.479 nan 8.300 nan 0.000 0.510 50 S N 2.043 117.886 115.700 0.238 0.000 2.579 50 S HA 0.741 5.211 4.470 -0.000 0.000 0.272 50 S C -0.914 173.780 174.600 0.156 0.000 1.141 50 S CA -0.783 57.436 58.200 0.033 0.000 0.843 50 S CB 1.474 64.662 63.200 -0.020 0.000 1.122 50 S HN 0.651 nan 8.310 nan 0.000 0.468 51 Y N 0.396 120.781 120.300 0.142 0.000 2.896 51 Y HA -0.322 4.228 4.550 -0.000 0.000 0.466 51 Y C 1.452 177.504 175.900 0.254 0.000 1.196 51 Y CA 1.568 59.756 58.100 0.148 0.000 2.514 51 Y CB -1.676 36.846 38.460 0.103 0.000 1.231 51 Y HN 0.779 nan 8.280 nan 0.000 0.632 52 D N -0.065 120.558 120.400 0.370 0.000 2.162 52 D HA 0.038 4.678 4.640 -0.000 0.000 0.203 52 D C 0.824 177.200 176.300 0.126 0.000 0.967 52 D CA 1.973 56.109 54.000 0.227 0.000 0.840 52 D CB -0.207 40.676 40.800 0.139 0.000 0.972 52 D HN 0.647 nan 8.370 nan 0.000 0.482 53 D N -1.273 119.251 120.400 0.206 0.000 3.091 53 D HA 0.203 4.843 4.640 -0.000 0.000 0.306 53 D C -0.513 175.921 176.300 0.222 0.000 1.660 53 D CA -0.412 53.698 54.000 0.184 0.000 0.795 53 D CB -0.700 40.165 40.800 0.109 0.000 1.331 53 D HN 0.030 nan 8.370 nan 0.000 0.490 54 A N 0.407 123.385 122.820 0.264 0.000 2.303 54 A HA 0.759 5.078 4.320 -0.000 0.000 0.317 54 A C -0.891 176.792 177.584 0.165 0.000 1.149 54 A CA -0.716 51.441 52.037 0.200 0.000 0.822 54 A CB 1.067 20.202 19.000 0.225 0.000 1.131 54 A HN 0.333 nan 8.150 nan 0.000 0.493 55 L N 2.457 123.717 121.223 0.061 0.000 2.464 55 L HA 0.683 5.023 4.340 -0.000 0.000 0.266 55 L C -1.424 175.438 176.870 -0.014 0.000 0.965 55 L CA -0.256 54.542 54.840 -0.070 0.000 0.833 55 L CB 2.236 44.173 42.059 -0.203 0.000 1.296 55 L HN 0.424 nan 8.230 nan 0.000 0.405 56 V N 3.625 123.521 119.914 -0.030 0.000 2.444 56 V HA 0.677 4.797 4.120 -0.000 0.000 0.294 56 V C -0.361 175.717 176.094 -0.026 0.000 1.022 56 V CA -0.374 61.925 62.300 -0.002 0.000 0.850 56 V CB 1.841 33.655 31.823 -0.015 0.000 0.992 56 V HN 0.859 nan 8.190 nan 0.000 0.426 57 S N 4.837 120.526 115.700 -0.018 0.000 2.473 57 S HA 0.691 5.160 4.470 -0.000 0.000 0.307 57 S C -0.659 173.674 174.600 -0.444 0.000 1.094 57 S CA -0.918 57.193 58.200 -0.148 0.000 1.070 57 S CB 1.532 64.784 63.200 0.087 0.000 1.019 57 S HN 0.672 nan 8.310 nan 0.000 0.480 58 K N 1.945 121.990 120.400 -0.591 0.000 2.427 58 K HA 0.620 4.940 4.320 -0.000 0.000 0.252 58 K C -1.562 174.663 176.600 -0.625 0.000 0.931 58 K CA -0.780 55.155 56.287 -0.588 0.000 0.793 58 K CB 1.989 34.282 32.500 -0.345 0.000 1.211 58 K HN 0.759 nan 8.250 nan 0.000 0.426 59 Y N -2.054 117.885 120.300 -0.601 0.000 2.670 59 Y HA 0.636 5.186 4.550 -0.000 0.000 0.334 59 Y C -0.579 175.210 175.900 -0.185 0.000 1.185 59 Y CA -1.111 56.757 58.100 -0.386 0.000 1.053 59 Y CB 1.144 39.334 38.460 -0.450 0.000 1.298 59 Y HN 0.613 nan 8.280 nan 0.000 0.459 60 T N -2.528 112.120 114.554 0.156 0.000 2.773 60 T HA 0.397 4.747 4.350 -0.000 0.000 0.278 60 T C -0.995 173.817 174.700 0.186 0.000 1.011 60 T CA -0.800 61.350 62.100 0.082 0.000 1.014 60 T CB 2.017 70.892 68.868 0.011 0.000 1.293 60 T HN 0.742 nan 8.240 nan 0.000 0.554 61 D N -0.233 120.221 120.400 0.090 0.000 2.398 61 D HA 0.303 4.943 4.640 -0.000 0.000 0.247 61 D C 1.075 177.386 176.300 0.018 0.000 1.227 61 D CA -0.298 53.741 54.000 0.064 0.000 0.980 61 D CB 1.461 42.281 40.800 0.033 0.000 1.106 61 D HN 0.523 nan 8.370 nan 0.000 0.493 62 S N 0.048 115.740 115.700 -0.013 0.000 2.603 62 S HA -0.089 4.380 4.470 -0.000 0.000 0.229 62 S C 1.141 175.716 174.600 -0.041 0.000 0.972 62 S CA 0.628 58.798 58.200 -0.050 0.000 0.935 62 S CB 0.051 63.222 63.200 -0.049 0.000 0.769 62 S HN 0.405 nan 8.310 nan 0.000 0.536 63 Q N -0.357 119.432 119.800 -0.018 0.000 2.172 63 Q HA 0.305 4.645 4.340 -0.000 0.000 0.217 63 Q C 1.140 177.134 176.000 -0.010 0.000 0.832 63 Q CA 0.097 55.893 55.803 -0.012 0.000 1.010 63 Q CB 0.820 29.556 28.738 -0.003 0.000 1.133 63 Q HN 0.519 nan 8.270 nan 0.000 0.489 64 G N 1.452 110.245 108.800 -0.013 0.000 2.184 64 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 64 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 64 G C 0.205 175.097 174.900 -0.013 0.000 0.975 64 G CA 0.554 45.647 45.100 -0.011 0.000 0.642 64 G HN 0.254 nan 8.290 nan 0.000 0.536 65 K N -0.687 119.708 120.400 -0.009 0.000 2.240 65 K HA 0.563 4.883 4.320 -0.000 0.000 0.237 65 K C 0.839 177.430 176.600 -0.015 0.000 1.027 65 K CA -0.320 55.959 56.287 -0.013 0.000 0.937 65 K CB 0.455 32.951 32.500 -0.006 0.000 1.171 65 K HN 0.262 nan 8.250 nan 0.000 0.479 66 N N 1.018 119.703 118.700 -0.024 0.000 2.783 66 N HA -0.172 4.568 4.740 -0.000 0.000 0.247 66 N C -1.156 174.297 175.510 -0.096 0.000 1.089 66 N CA 0.240 53.271 53.050 -0.033 0.000 0.690 66 N CB -0.659 37.838 38.487 0.016 0.000 0.991 66 N HN 0.437 nan 8.380 nan 0.000 0.552 67 R N 0.607 121.037 120.500 -0.116 0.000 2.485 67 R HA 0.022 4.361 4.340 -0.000 0.000 0.304 67 R C -0.429 175.700 176.300 -0.285 0.000 0.934 67 R CA 1.084 57.071 56.100 -0.188 0.000 1.102 67 R CB -0.074 30.142 30.300 -0.140 0.000 0.906 67 R HN 0.293 nan 8.270 nan 0.000 0.407 68 T N 2.065 116.311 114.554 -0.513 0.000 2.886 68 T HA 0.330 4.680 4.350 -0.000 0.000 0.292 68 T C -0.609 173.658 174.700 -0.721 0.000 1.012 68 T CA -0.504 61.206 62.100 -0.650 0.000 0.982 68 T CB 2.214 70.505 68.868 -0.963 0.000 1.018 68 T HN 0.369 nan 8.240 nan 0.000 0.451 69 T N 3.525 117.807 114.554 -0.454 0.000 2.848 69 T HA 0.719 5.068 4.350 -0.000 0.000 0.285 69 T C -0.422 174.131 174.700 -0.244 0.000 0.995 69 T CA -0.677 61.209 62.100 -0.357 0.000 0.970 69 T CB 0.613 69.349 68.868 -0.219 0.000 0.976 69 T HN 0.654 nan 8.240 nan 0.000 0.441 70 I N 0.003 120.450 120.570 -0.205 0.000 2.647 70 I HA 0.796 4.966 4.170 -0.000 0.000 0.295 70 I C -0.823 175.358 176.117 0.106 0.000 1.078 70 I CA -1.305 59.958 61.300 -0.062 0.000 1.048 70 I CB 2.224 40.126 38.000 -0.165 0.000 1.239 70 I HN 0.352 nan 8.210 nan 0.000 0.421 71 R N 3.228 123.843 120.500 0.193 0.000 2.740 71 R HA 0.894 5.234 4.340 -0.000 0.000 0.282 71 R C -0.290 176.160 176.300 0.250 0.000 0.969 71 R CA -0.850 55.366 56.100 0.194 0.000 0.918 71 R CB 2.334 32.688 30.300 0.091 0.000 1.175 71 R HN 1.004 nan 8.270 nan 0.000 0.464 72 G N 0.503 109.363 108.800 0.100 0.000 2.749 72 G HA2 0.476 4.436 3.960 -0.000 0.000 0.300 72 G HA3 0.476 4.436 3.960 -0.000 0.000 0.300 72 G C -1.695 173.189 174.900 -0.026 0.000 1.352 72 G CA -0.706 44.377 45.100 -0.029 0.000 0.789 72 G HN 0.424 nan 8.290 nan 0.000 0.509 73 R N -0.393 120.090 120.500 -0.028 0.000 2.686 73 R HA 0.673 5.013 4.340 -0.000 0.000 0.286 73 R C -0.303 176.037 176.300 0.067 0.000 0.969 73 R CA -0.288 55.838 56.100 0.043 0.000 0.898 73 R CB 1.883 32.216 30.300 0.055 0.000 1.183 73 R HN 0.805 nan 8.270 nan 0.000 0.456 74 T N 0.254 114.904 114.554 0.160 0.000 2.948 74 T HA 0.548 4.897 4.350 -0.000 0.000 0.285 74 T C -0.683 174.139 174.700 0.204 0.000 1.019 74 T CA -0.856 61.390 62.100 0.243 0.000 1.013 74 T CB 1.656 70.823 68.868 0.497 0.000 1.117 74 T HN 0.455 nan 8.240 nan 0.000 0.533 75 K N 0.723 121.234 120.400 0.186 0.000 2.656 75 K HA 0.517 4.837 4.320 -0.000 0.000 0.253 75 K C -2.260 174.414 176.600 0.124 0.000 1.002 75 K CA -0.684 55.691 56.287 0.146 0.000 0.880 75 K CB 0.575 33.126 32.500 0.086 0.000 1.232 75 K HN 0.651 nan 8.250 nan 0.000 0.456 76 F N 2.043 121.993 119.950 -0.000 0.000 2.450 76 F HA 0.466 4.993 4.527 -0.000 0.000 0.332 76 F C 0.302 176.112 175.800 0.017 0.000 1.093 76 F CA -0.382 57.634 58.000 0.027 0.000 1.003 76 F CB 2.040 40.991 39.000 -0.082 0.000 1.151 76 F HN 0.399 nan 8.300 nan 0.000 0.474 77 E N 2.438 122.758 120.200 0.200 0.000 2.580 77 E HA 0.403 4.753 4.350 -0.000 0.000 0.248 77 E C 0.353 177.028 176.600 0.124 0.000 1.018 77 E CA -0.320 56.157 56.400 0.129 0.000 0.775 77 E CB 1.348 31.099 29.700 0.086 0.000 1.378 77 E HN 0.871 nan 8.360 nan 0.000 0.401 78 G N 3.797 112.679 108.800 0.137 0.000 2.556 78 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.283 78 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.283 78 G C 0.797 175.769 174.900 0.120 0.000 1.177 78 G CA 0.441 45.603 45.100 0.103 0.000 0.978 78 G HN 0.628 nan 8.290 nan 0.000 0.554 79 N N 1.352 120.070 118.700 0.030 0.000 2.459 79 N HA -0.036 4.704 4.740 -0.000 0.000 0.181 79 N C 0.623 176.108 175.510 -0.043 0.000 1.046 79 N CA 1.271 54.297 53.050 -0.041 0.000 0.904 79 N CB -0.010 38.403 38.487 -0.124 0.000 0.964 79 N HN 0.742 nan 8.380 nan 0.000 0.444 80 K N 0.672 121.054 120.400 -0.029 0.000 2.174 80 K HA 0.317 4.637 4.320 -0.000 0.000 0.275 80 K C -0.791 175.778 176.600 -0.052 0.000 1.015 80 K CA -0.460 55.781 56.287 -0.076 0.000 0.933 80 K CB 0.793 33.306 32.500 0.021 0.000 1.025 80 K HN 0.169 nan 8.250 nan 0.000 0.463 81 F N -1.869 117.871 119.950 -0.350 0.000 2.628 81 F HA 0.406 4.933 4.527 -0.000 0.000 0.309 81 F C -0.709 174.994 175.800 -0.162 0.000 1.108 81 F CA -1.079 56.570 58.000 -0.584 0.000 0.971 81 F CB 1.134 39.095 39.000 -1.731 0.000 1.279 81 F HN 0.446 nan 8.300 nan 0.000 0.441 82 T N 0.961 115.528 114.554 0.022 0.000 2.925 82 T HA 0.829 5.179 4.350 -0.000 0.000 0.285 82 T C -0.659 174.151 174.700 0.183 0.000 1.021 82 T CA -0.676 61.467 62.100 0.073 0.000 1.042 82 T CB 1.876 70.769 68.868 0.042 0.000 1.037 82 T HN 0.718 nan 8.240 nan 0.000 0.481 83 I N 1.737 122.425 120.570 0.197 0.000 2.465 83 I HA 0.374 4.543 4.170 -0.000 0.000 0.291 83 I C -0.929 175.193 176.117 0.007 0.000 1.014 83 I CA -0.780 60.561 61.300 0.068 0.000 1.093 83 I CB 2.005 39.978 38.000 -0.046 0.000 1.267 83 I HN 0.657 nan 8.210 nan 0.000 0.431 84 D N 6.026 126.395 120.400 -0.052 0.000 2.461 84 D HA 0.285 4.925 4.640 -0.000 0.000 0.240 84 D C -1.047 175.249 176.300 -0.007 0.000 1.094 84 D CA -0.192 53.820 54.000 0.020 0.000 0.868 84 D CB 0.589 41.415 40.800 0.044 0.000 1.062 84 D HN 0.138 nan 8.370 nan 0.000 0.530 85 Y N 2.021 122.410 120.300 0.148 0.000 2.316 85 Y HA 0.247 4.797 4.550 -0.000 0.000 0.324 85 Y C 1.254 177.218 175.900 0.106 0.000 1.267 85 Y CA -0.462 57.721 58.100 0.139 0.000 1.311 85 Y CB 0.654 39.226 38.460 0.187 0.000 1.267 85 Y HN 0.324 nan 8.280 nan 0.000 0.516 86 N N 0.057 118.924 118.700 0.278 0.000 2.263 86 N HA -0.028 4.712 4.740 -0.000 0.000 0.239 86 N C 0.595 176.199 175.510 0.156 0.000 1.317 86 N CA -0.071 53.079 53.050 0.167 0.000 0.909 86 N CB 0.217 38.779 38.487 0.126 0.000 1.171 86 N HN 0.682 nan 8.380 nan 0.000 0.492 87 D N -0.213 120.250 120.400 0.106 0.000 2.200 87 D HA -0.269 4.371 4.640 -0.000 0.000 0.192 87 D C 0.058 176.415 176.300 0.095 0.000 1.008 87 D CA 1.422 55.474 54.000 0.088 0.000 0.872 87 D CB 0.090 40.926 40.800 0.061 0.000 0.923 87 D HN 0.432 nan 8.370 nan 0.000 0.447 88 K N -1.009 119.447 120.400 0.093 0.000 2.310 88 K HA 0.319 4.639 4.320 -0.000 0.000 0.290 88 K C 0.329 176.990 176.600 0.102 0.000 1.077 88 K CA 0.557 56.894 56.287 0.082 0.000 0.922 88 K CB 0.222 32.754 32.500 0.053 0.000 1.057 88 K HN 0.295 nan 8.250 nan 0.000 0.479 89 G N 3.822 112.689 108.800 0.111 0.000 2.168 89 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.197 89 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.197 89 G C 0.690 175.706 174.900 0.193 0.000 0.997 89 G CA 0.241 45.407 45.100 0.111 0.000 0.658 89 G HN 0.732 nan 8.290 nan 0.000 0.513 90 K N 0.611 121.110 120.400 0.166 0.000 2.160 90 K HA 0.065 4.385 4.320 -0.000 0.000 0.206 90 K C 2.675 179.326 176.600 0.085 0.000 1.047 90 K CA 1.972 58.352 56.287 0.155 0.000 0.930 90 K CB -0.336 32.220 32.500 0.093 0.000 0.720 90 K HN 0.768 nan 8.250 nan 0.000 0.450 91 A N -0.148 122.644 122.820 -0.046 0.000 2.178 91 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 91 A C 1.304 178.635 177.584 -0.421 0.000 1.157 91 A CA 0.962 52.829 52.037 -0.283 0.000 0.689 91 A CB -0.383 18.329 19.000 -0.480 0.000 0.787 91 A HN 0.361 nan 8.150 nan 0.000 0.465 92 F N -0.337 119.638 119.950 0.042 0.000 2.704 92 F HA 0.194 4.721 4.527 -0.000 0.000 0.304 92 F C 0.946 177.014 175.800 0.447 0.000 1.094 92 F CA -0.133 57.957 58.000 0.150 0.000 1.275 92 F CB 0.128 39.101 39.000 -0.045 0.000 1.073 92 F HN -0.115 nan 8.300 nan 0.000 0.586 93 S N 1.454 117.474 115.700 0.534 0.000 2.510 93 S HA 0.645 5.114 4.470 -0.000 0.000 0.279 93 S C 0.214 174.937 174.600 0.205 0.000 1.284 93 S CA -0.010 58.440 58.200 0.416 0.000 1.059 93 S CB 0.499 63.869 63.200 0.283 0.000 0.901 93 S HN 0.343 nan 8.310 nan 0.000 0.491 94 A N 4.790 127.710 122.820 0.166 0.000 2.490 94 A HA 0.683 5.003 4.320 -0.000 0.000 0.292 94 A C -3.407 174.061 177.584 -0.193 0.000 1.047 94 A CA -1.324 50.652 52.037 -0.102 0.000 0.632 94 A CB 0.329 19.147 19.000 -0.303 0.000 1.323 94 A HN 0.488 nan 8.150 nan 0.000 0.448 95 P HA 0.644 nan 4.420 nan 0.000 0.284 95 P C -1.382 175.699 177.300 -0.364 0.000 1.253 95 P CA 0.222 63.191 63.100 -0.219 0.000 0.800 95 P CB 0.280 31.799 31.700 -0.301 0.000 0.961 96 Y N -0.404 119.716 120.300 -0.300 0.000 2.609 96 Y HA 0.647 5.197 4.550 -0.000 0.000 0.342 96 Y C 0.194 175.596 175.900 -0.829 0.000 1.058 96 Y CA -0.663 57.069 58.100 -0.612 0.000 1.055 96 Y CB 2.279 39.939 38.460 -1.334 0.000 1.292 96 Y HN 0.214 nan 8.280 nan 0.000 0.476 97 S N 0.748 116.076 115.700 -0.620 0.000 2.614 97 S HA 0.555 5.025 4.470 -0.000 0.000 0.275 97 S C -1.812 172.548 174.600 -0.399 0.000 1.161 97 S CA -0.647 57.148 58.200 -0.676 0.000 0.969 97 S CB 0.721 63.161 63.200 -1.266 0.000 1.059 97 S HN 0.424 nan 8.310 nan 0.000 0.482 98 V N 7.302 127.059 119.914 -0.263 0.000 2.439 98 V HA 0.207 4.327 4.120 -0.000 0.000 0.271 98 V C 1.237 177.137 176.094 -0.324 0.000 1.040 98 V CA 0.063 62.175 62.300 -0.313 0.000 1.002 98 V CB 0.524 32.078 31.823 -0.447 0.000 1.000 98 V HN 0.938 nan 8.190 nan 0.000 0.477 99 L N 3.870 124.878 121.223 -0.359 0.000 2.249 99 L HA 0.406 4.746 4.340 -0.000 0.000 0.207 99 L C 0.957 177.756 176.870 -0.119 0.000 1.090 99 L CA 0.993 55.619 54.840 -0.357 0.000 0.802 99 L CB 0.021 41.599 42.059 -0.803 0.000 0.947 99 L HN 0.781 nan 8.230 nan 0.000 0.453 100 A N -1.288 121.455 122.820 -0.128 0.000 2.594 100 A HA 0.650 4.970 4.320 -0.000 0.000 0.296 100 A C -0.737 176.729 177.584 -0.197 0.000 1.061 100 A CA -0.244 51.759 52.037 -0.056 0.000 0.689 100 A CB 1.908 21.009 19.000 0.169 0.000 1.280 100 A HN -0.122 nan 8.150 nan 0.000 0.406 101 T N -0.211 114.138 114.554 -0.342 0.000 2.831 101 T HA 0.472 4.822 4.350 -0.000 0.000 0.333 101 T C -1.613 172.711 174.700 -0.626 0.000 1.684 101 T CA 0.372 62.096 62.100 -0.626 0.000 1.049 101 T CB 1.374 69.890 68.868 -0.587 0.000 1.518 101 T HN 1.121 nan 8.240 nan 0.000 0.491 102 D N 1.267 121.270 120.400 -0.661 0.000 2.479 102 D HA 0.163 4.802 4.640 -0.000 0.000 0.218 102 D C 0.951 177.264 176.300 0.022 0.000 1.177 102 D CA -0.111 53.741 54.000 -0.247 0.000 0.830 102 D CB -0.418 40.291 40.800 -0.152 0.000 1.014 102 D HN 0.719 nan 8.370 nan 0.000 0.503 103 Y N 0.431 120.720 120.300 -0.019 0.000 2.832 103 Y HA -0.390 4.160 4.550 -0.000 0.000 0.490 103 Y C 1.769 177.730 175.900 0.103 0.000 1.101 103 Y CA 2.060 60.234 58.100 0.123 0.000 2.919 103 Y CB -1.248 37.245 38.460 0.056 0.000 0.865 103 Y HN 0.108 nan 8.280 nan 0.000 0.549 104 E N 0.062 120.372 120.200 0.184 0.000 2.158 104 E HA -0.024 4.325 4.350 -0.000 0.000 0.191 104 E C 1.022 177.633 176.600 0.018 0.000 0.982 104 E CA 1.603 58.039 56.400 0.060 0.000 0.823 104 E CB -0.262 29.471 29.700 0.056 0.000 0.766 104 E HN 0.813 nan 8.360 nan 0.000 0.468 105 N N -1.366 117.397 118.700 0.105 0.000 2.529 105 N HA 0.070 4.810 4.740 -0.000 0.000 0.231 105 N C 0.008 175.747 175.510 0.383 0.000 1.072 105 N CA 0.041 53.194 53.050 0.173 0.000 0.854 105 N CB 0.605 39.236 38.487 0.240 0.000 1.465 105 N HN 0.119 nan 8.380 nan 0.000 0.452 106 Y N -0.793 119.721 120.300 0.357 0.000 2.655 106 Y HA 0.889 5.439 4.550 -0.000 0.000 0.336 106 Y C -1.844 174.182 175.900 0.209 0.000 1.154 106 Y CA -1.790 56.547 58.100 0.397 0.000 1.055 106 Y CB 1.112 39.683 38.460 0.185 0.000 1.295 106 Y HN -0.063 nan 8.280 nan 0.000 0.465 107 A N 1.505 124.379 122.820 0.090 0.000 2.604 107 A HA 0.762 5.082 4.320 -0.000 0.000 0.295 107 A C -2.064 175.512 177.584 -0.013 0.000 1.067 107 A CA -0.772 51.157 52.037 -0.179 0.000 0.683 107 A CB 1.249 19.954 19.000 -0.492 0.000 1.281 107 A HN 0.764 nan 8.150 nan 0.000 0.407 108 I N 1.467 121.991 120.570 -0.077 0.000 2.406 108 I HA 0.567 4.737 4.170 -0.000 0.000 0.290 108 I C -0.825 175.077 176.117 -0.358 0.000 0.999 108 I CA -0.898 60.315 61.300 -0.145 0.000 1.124 108 I CB 1.978 39.962 38.000 -0.027 0.000 1.289 108 I HN 0.365 nan 8.210 nan 0.000 0.441 109 V N 5.268 124.830 119.914 -0.587 0.000 2.823 109 V HA 0.452 4.571 4.120 -0.000 0.000 0.312 109 V C -0.400 175.362 176.094 -0.553 0.000 1.072 109 V CA -0.680 61.233 62.300 -0.644 0.000 0.937 109 V CB 2.199 33.496 31.823 -0.875 0.000 1.013 109 V HN 0.794 nan 8.190 nan 0.000 0.430 110 E N 1.910 121.892 120.200 -0.364 0.000 2.244 110 E HA 0.814 5.164 4.350 -0.000 0.000 0.266 110 E C -0.409 176.134 176.600 -0.095 0.000 0.914 110 E CA -0.396 55.861 56.400 -0.239 0.000 0.794 110 E CB 2.352 31.922 29.700 -0.217 0.000 1.210 110 E HN 0.935 nan 8.360 nan 0.000 0.414 111 G N 0.534 109.263 108.800 -0.119 0.000 2.576 111 G HA2 0.353 4.313 3.960 -0.000 0.000 0.290 111 G HA3 0.353 4.313 3.960 -0.000 0.000 0.290 111 G C -1.158 173.561 174.900 -0.301 0.000 1.442 111 G CA -0.568 44.383 45.100 -0.249 0.000 0.792 111 G HN 0.577 nan 8.290 nan 0.000 0.491 112 c N 2.008 120.364 118.600 -0.407 0.000 2.814 112 c HA 0.427 4.997 4.570 -0.000 0.000 0.242 112 c C -1.962 171.989 174.090 -0.232 0.000 1.704 112 c CA -1.245 54.946 56.329 -0.231 0.000 1.608 112 c CB -0.425 41.981 42.510 -0.172 0.000 2.939 112 c HN 0.566 nan 8.230 nan 0.000 0.512 113 P HA 0.199 nan 4.420 nan 0.000 0.275 113 P C 0.639 177.852 177.300 -0.144 0.000 1.228 113 P CA 0.505 63.521 63.100 -0.141 0.000 0.786 113 P CB 1.277 32.963 31.700 -0.023 0.000 0.927 114 A N 3.499 126.227 122.820 -0.153 0.000 2.019 114 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 114 A C 2.218 179.691 177.584 -0.185 0.000 1.164 114 A CA 1.939 53.891 52.037 -0.142 0.000 0.644 114 A CB -1.465 17.459 19.000 -0.126 0.000 0.805 114 A HN 0.601 nan 8.150 nan 0.000 0.449 115 A N -0.549 122.073 122.820 -0.331 0.000 2.019 115 A HA 0.229 4.549 4.320 -0.000 0.000 0.219 115 A C 1.993 179.480 177.584 -0.162 0.000 1.164 115 A CA 1.663 53.461 52.037 -0.398 0.000 0.644 115 A CB -0.541 17.804 19.000 -1.092 0.000 0.805 115 A HN 1.138 nan 8.150 nan 0.000 0.449 116 A N -0.949 121.801 122.820 -0.117 0.000 2.507 116 A HA 0.359 4.678 4.320 -0.000 0.000 0.270 116 A C 0.523 178.092 177.584 -0.026 0.000 1.318 116 A CA 0.056 52.068 52.037 -0.042 0.000 0.924 116 A CB -0.366 18.617 19.000 -0.028 0.000 1.061 116 A HN 0.437 nan 8.150 nan 0.000 0.516 117 N N -1.069 117.605 118.700 -0.044 0.000 2.754 117 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 117 N C 1.004 176.509 175.510 -0.008 0.000 1.093 117 N CA 1.599 54.633 53.050 -0.026 0.000 0.699 117 N CB -1.514 36.968 38.487 -0.008 0.000 1.016 117 N HN 1.431 nan 8.380 nan 0.000 0.552 118 G N -1.054 107.729 108.800 -0.027 0.000 2.253 118 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.251 118 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.251 118 G C -0.131 174.802 174.900 0.055 0.000 0.998 118 G CA 1.087 46.180 45.100 -0.012 0.000 0.621 118 G HN 0.964 nan 8.290 nan 0.000 0.524 119 H N -1.672 117.380 119.070 -0.031 0.000 3.085 119 H HA 0.694 5.249 4.556 -0.000 0.000 0.356 119 H C -1.273 174.077 175.328 0.038 0.000 1.178 119 H CA 0.119 56.166 56.048 -0.001 0.000 1.214 119 H CB 2.306 32.076 29.762 0.013 0.000 1.881 119 H HN 0.820 nan 8.280 nan 0.000 0.538 120 V N 5.871 125.421 119.914 -0.607 0.000 3.098 120 V HA 0.507 4.627 4.120 -0.000 0.000 0.294 120 V C -1.560 174.375 176.094 -0.265 0.000 1.351 120 V CA -0.526 61.629 62.300 -0.243 0.000 0.999 120 V CB 1.964 33.783 31.823 -0.007 0.000 1.104 120 V HN 0.784 nan 8.190 nan 0.000 0.438 121 I N 6.739 127.279 120.570 -0.050 0.000 2.466 121 I HA 0.594 4.764 4.170 -0.000 0.000 0.289 121 I C -1.160 175.014 176.117 0.096 0.000 1.026 121 I CA -0.605 60.661 61.300 -0.057 0.000 1.078 121 I CB 1.802 39.754 38.000 -0.081 0.000 1.249 121 I HN 0.807 nan 8.210 nan 0.000 0.429 122 Y N 4.558 124.836 120.300 -0.038 0.000 2.605 122 Y HA 0.854 5.404 4.550 -0.000 0.000 0.343 122 Y C -1.291 174.638 175.900 0.049 0.000 1.036 122 Y CA -1.350 56.757 58.100 0.010 0.000 1.065 122 Y CB 1.093 39.560 38.460 0.011 0.000 1.288 122 Y HN 0.115 nan 8.280 nan 0.000 0.481 123 V N 2.984 123.080 119.914 0.303 0.000 2.495 123 V HA 0.433 4.553 4.120 -0.000 0.000 0.298 123 V C -0.808 175.509 176.094 0.373 0.000 1.031 123 V CA -0.670 61.793 62.300 0.271 0.000 0.871 123 V CB 1.295 33.316 31.823 0.330 0.000 0.988 123 V HN 0.888 nan 8.190 nan 0.000 0.432 124 Q N 4.906 124.913 119.800 0.346 0.000 2.394 124 Q HA 0.759 5.099 4.340 -0.000 0.000 0.273 124 Q C -1.952 174.368 176.000 0.533 0.000 1.089 124 Q CA -0.990 55.076 55.803 0.437 0.000 0.812 124 Q CB 2.808 31.818 28.738 0.453 0.000 1.353 124 Q HN 0.414 nan 8.270 nan 0.000 0.438 125 L N 1.692 123.234 121.223 0.531 0.000 2.342 125 L HA 0.542 4.882 4.340 -0.000 0.000 0.271 125 L C 0.114 177.198 176.870 0.357 0.000 1.008 125 L CA -0.740 54.370 54.840 0.452 0.000 0.818 125 L CB 1.704 43.887 42.059 0.206 0.000 1.296 125 L HN 0.825 nan 8.230 nan 0.000 0.427 126 R N 2.185 122.673 120.500 -0.020 0.000 2.522 126 R HA 0.132 4.471 4.340 -0.000 0.000 0.284 126 R C -0.310 175.918 176.300 -0.119 0.000 1.032 126 R CA -0.318 55.446 56.100 -0.560 0.000 1.049 126 R CB 0.511 30.353 30.300 -0.763 0.000 0.956 126 R HN 0.482 nan 8.270 nan 0.000 0.422 127 M N 4.234 123.733 119.600 -0.169 0.000 2.088 127 M HA 0.238 4.718 4.480 -0.000 0.000 0.346 127 M C -1.211 174.990 176.300 -0.165 0.000 1.111 127 M CA 0.249 55.511 55.300 -0.063 0.000 1.017 127 M CB 1.567 34.089 32.600 -0.131 0.000 1.568 127 M HN 0.569 nan 8.290 nan 0.000 0.445 128 T N 4.623 119.120 114.554 -0.094 0.000 3.041 128 T HA 0.432 4.782 4.350 -0.000 0.000 0.321 128 T C 0.544 175.242 174.700 -0.005 0.000 1.184 128 T CA -0.710 61.344 62.100 -0.076 0.000 1.050 128 T CB 0.760 69.590 68.868 -0.064 0.000 1.159 128 T HN 0.733 nan 8.240 nan 0.000 0.469 129 L N 3.027 124.250 121.223 0.001 0.000 2.450 129 L HA 0.099 4.439 4.340 -0.000 0.000 0.224 129 L C 2.667 179.561 176.870 0.039 0.000 1.149 129 L CA 0.726 55.598 54.840 0.054 0.000 0.816 129 L CB -0.262 41.812 42.059 0.025 0.000 0.932 129 L HN 0.633 nan 8.230 nan 0.000 0.449 130 R N 0.293 120.809 120.500 0.027 0.000 2.189 130 R HA -0.063 4.277 4.340 -0.000 0.000 0.218 130 R C 1.878 178.220 176.300 0.071 0.000 1.074 130 R CA 0.994 57.108 56.100 0.024 0.000 0.991 130 R CB 0.193 30.496 30.300 0.004 0.000 0.883 130 R HN 0.298 nan 8.270 nan 0.000 0.457 131 R N -2.073 118.514 120.500 0.144 0.000 2.469 131 R HA 0.107 4.447 4.340 -0.000 0.000 0.250 131 R C -0.625 175.892 176.300 0.362 0.000 0.909 131 R CA -0.269 55.984 56.100 0.255 0.000 1.050 131 R CB 0.645 31.156 30.300 0.352 0.000 1.256 131 R HN -0.044 nan 8.270 nan 0.000 0.550 132 F N 2.221 122.176 119.950 0.008 0.000 2.334 132 F HA 0.280 4.807 4.527 -0.000 0.000 0.367 132 F C -0.507 175.297 175.800 0.006 0.000 1.115 132 F CA -1.247 56.657 58.000 -0.159 0.000 1.116 132 F CB 0.455 39.113 39.000 -0.570 0.000 1.230 132 F HN -0.067 nan 8.300 nan 0.000 0.484 133 H N 7.291 126.061 119.070 -0.500 0.000 2.673 133 H HA 0.467 5.023 4.556 -0.000 0.000 0.293 133 H C -2.664 172.298 175.328 -0.610 0.000 1.065 133 H CA -3.219 52.574 56.048 -0.425 0.000 1.236 133 H CB 0.792 30.437 29.762 -0.195 0.000 1.389 133 H HN 0.337 nan 8.280 nan 0.000 0.481 134 P HA 0.006 nan 4.420 nan 0.000 0.259 134 P C -0.176 176.851 177.300 -0.455 0.000 1.211 134 P CA -0.131 62.660 63.100 -0.516 0.000 0.810 134 P CB 0.289 31.861 31.700 -0.213 0.000 0.815 143 Q N 0.093 119.913 119.800 0.033 0.000 2.124 143 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 143 Q C 1.910 177.926 176.000 0.026 0.000 0.977 143 Q CA 2.264 58.057 55.803 -0.016 0.000 0.850 143 Q CB -0.461 28.186 28.738 -0.152 0.000 0.901 143 Q HN 0.618 nan 8.270 nan 0.000 0.429 144 H N -1.264 117.921 119.070 0.190 0.000 2.357 144 H HA -0.127 4.428 4.556 -0.000 0.000 0.301 144 H C 1.769 177.222 175.328 0.208 0.000 1.082 144 H CA 1.484 57.631 56.048 0.166 0.000 1.342 144 H CB -0.634 29.212 29.762 0.140 0.000 1.389 144 H HN 0.339 nan 8.280 nan 0.000 0.511 145 Y N 2.307 122.786 120.300 0.298 0.000 2.128 145 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 145 Y C 2.451 178.464 175.900 0.189 0.000 1.154 145 Y CA 2.097 60.367 58.100 0.283 0.000 1.149 145 Y CB -0.553 38.166 38.460 0.431 0.000 0.976 145 Y HN 0.062 nan 8.280 nan 0.000 0.505 146 T N 1.297 115.930 114.554 0.133 0.000 2.684 146 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 146 T C 1.807 176.508 174.700 0.002 0.000 1.036 146 T CA 1.592 63.709 62.100 0.027 0.000 1.148 146 T CB -0.806 68.155 68.868 0.155 0.000 0.863 146 T HN 0.315 nan 8.240 nan 0.000 0.436 147 L N 1.778 123.042 121.223 0.067 0.000 2.042 147 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 147 L C 1.874 178.744 176.870 -0.001 0.000 1.076 147 L CA 1.874 56.749 54.840 0.057 0.000 0.749 147 L CB -0.866 41.256 42.059 0.104 0.000 0.893 147 L HN 0.129 nan 8.230 nan 0.000 0.432 148 D N -0.996 119.402 120.400 -0.004 0.000 2.117 148 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 148 D C 2.131 178.372 176.300 -0.099 0.000 0.987 148 D CA 1.018 54.998 54.000 -0.034 0.000 0.829 148 D CB -0.004 40.795 40.800 -0.001 0.000 0.961 148 D HN 0.445 nan 8.370 nan 0.000 0.460 149 Q N 0.430 120.112 119.800 -0.198 0.000 2.119 149 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 149 Q C 2.550 178.482 176.000 -0.113 0.000 0.972 149 Q CA 0.354 56.040 55.803 -0.195 0.000 0.847 149 Q CB -0.395 28.136 28.738 -0.344 0.000 0.903 149 Q HN 0.217 nan 8.270 nan 0.000 0.433 150 V N 1.794 121.642 119.914 -0.109 0.000 2.295 150 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 150 V C 1.842 177.823 176.094 -0.188 0.000 1.049 150 V CA 1.967 64.172 62.300 -0.159 0.000 1.024 150 V CB -0.727 30.983 31.823 -0.187 0.000 0.648 150 V HN 0.433 nan 8.190 nan 0.000 0.447 151 N N -0.414 118.206 118.700 -0.133 0.000 2.120 151 N HA -0.232 4.507 4.740 -0.000 0.000 0.188 151 N C 1.917 177.373 175.510 -0.091 0.000 1.024 151 N CA 1.229 54.213 53.050 -0.110 0.000 0.852 151 N CB -0.165 38.285 38.487 -0.062 0.000 1.003 151 N HN 0.562 nan 8.380 nan 0.000 0.424 152 Q N 0.166 119.923 119.800 -0.071 0.000 2.226 152 Q HA -0.012 4.328 4.340 -0.000 0.000 0.204 152 Q C 0.506 176.477 176.000 -0.048 0.000 0.975 152 Q CA 0.807 56.582 55.803 -0.046 0.000 0.866 152 Q CB 0.107 28.828 28.738 -0.029 0.000 0.915 152 Q HN 0.455 nan 8.270 nan 0.000 0.440 153 N N -0.046 118.606 118.700 -0.079 0.000 2.235 153 N HA 0.017 4.757 4.740 -0.000 0.000 0.231 153 N C 0.771 176.159 175.510 -0.203 0.000 1.177 153 N CA -0.011 52.979 53.050 -0.100 0.000 0.874 153 N CB 0.614 39.070 38.487 -0.051 0.000 1.097 153 N HN -0.017 nan 8.380 nan 0.000 0.518 154 K N 2.388 122.676 120.400 -0.186 0.000 2.034 154 K HA -0.134 4.185 4.320 -0.000 0.000 0.214 154 K C 1.906 178.399 176.600 -0.178 0.000 1.051 154 K CA 1.563 57.719 56.287 -0.218 0.000 0.931 154 K CB -0.069 32.325 32.500 -0.175 0.000 0.715 154 K HN 0.042 nan 8.250 nan 0.000 0.446 155 K N -0.761 119.567 120.400 -0.120 0.000 2.032 155 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 155 K C 1.954 178.493 176.600 -0.101 0.000 1.048 155 K CA 1.601 57.837 56.287 -0.084 0.000 0.927 155 K CB -0.357 32.115 32.500 -0.048 0.000 0.712 155 K HN 0.249 nan 8.250 nan 0.000 0.441 156 A N 0.946 123.684 122.820 -0.137 0.000 1.877 156 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 156 A C 2.110 179.505 177.584 -0.314 0.000 1.186 156 A CA 1.554 53.500 52.037 -0.151 0.000 0.620 156 A CB -0.622 18.332 19.000 -0.076 0.000 0.822 156 A HN 0.314 nan 8.150 nan 0.000 0.443 157 I N -0.268 119.975 120.570 -0.544 0.000 2.127 157 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 157 I C 2.533 178.566 176.117 -0.140 0.000 1.075 157 I CA 1.548 62.568 61.300 -0.467 0.000 1.334 157 I CB -0.414 37.339 38.000 -0.411 0.000 1.040 157 I HN 0.339 nan 8.210 nan 0.000 0.405 158 E N 0.357 120.495 120.200 -0.104 0.000 2.118 158 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 158 E C 1.993 178.595 176.600 0.003 0.000 0.992 158 E CA 1.334 57.726 56.400 -0.014 0.000 0.804 158 E CB -0.214 29.473 29.700 -0.023 0.000 0.741 158 E HN 0.422 nan 8.360 nan 0.000 0.458 159 E N 1.224 121.413 120.200 -0.018 0.000 2.051 159 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 159 E C 1.544 178.163 176.600 0.031 0.000 0.991 159 E CA 1.388 57.792 56.400 0.007 0.000 0.799 159 E CB -0.074 29.629 29.700 0.005 0.000 0.748 159 E HN 0.118 nan 8.360 nan 0.000 0.449 160 D N -0.471 119.959 120.400 0.051 0.000 2.149 160 D HA -0.110 4.529 4.640 -0.000 0.000 0.201 160 D C 1.810 178.198 176.300 0.147 0.000 0.972 160 D CA 0.427 54.482 54.000 0.091 0.000 0.835 160 D CB -0.200 40.725 40.800 0.208 0.000 0.966 160 D HN 0.151 nan 8.370 nan 0.000 0.476 161 L N 1.328 122.648 121.223 0.162 0.000 2.042 161 L HA -0.150 4.189 4.340 -0.000 0.000 0.210 161 L C 2.197 179.151 176.870 0.140 0.000 1.076 161 L CA 1.560 56.519 54.840 0.198 0.000 0.749 161 L CB -0.687 41.461 42.059 0.148 0.000 0.893 161 L HN -0.024 nan 8.230 nan 0.000 0.432 162 K N -1.691 118.750 120.400 0.069 0.000 2.097 162 K HA -0.249 4.071 4.320 -0.000 0.000 0.206 162 K C 2.307 178.886 176.600 -0.036 0.000 1.049 162 K CA 1.162 57.463 56.287 0.024 0.000 0.933 162 K CB -0.259 32.246 32.500 0.007 0.000 0.717 162 K HN 0.393 nan 8.250 nan 0.000 0.442 163 H N -0.563 118.380 119.070 -0.212 0.000 2.489 163 H HA -0.129 4.427 4.556 -0.000 0.000 0.293 163 H C 0.164 175.154 175.328 -0.562 0.000 1.066 163 H CA 1.237 57.020 56.048 -0.442 0.000 1.305 163 H CB 0.174 29.535 29.762 -0.667 0.000 1.386 163 H HN 0.165 nan 8.280 nan 0.000 0.551 164 F N 0.258 120.302 119.950 0.157 0.000 2.772 164 F HA 0.210 4.736 4.527 -0.000 0.000 0.302 164 F C 0.412 176.280 175.800 0.114 0.000 1.136 164 F CA -0.340 57.738 58.000 0.130 0.000 1.322 164 F CB -0.514 38.428 39.000 -0.098 0.000 0.967 164 F HN 0.007 nan 8.300 nan 0.000 0.513 165 N N 0.682 119.474 118.700 0.153 0.000 2.735 165 N HA -0.213 4.527 4.740 -0.000 0.000 0.248 165 N C -0.816 174.765 175.510 0.119 0.000 1.083 165 N CA 0.183 53.301 53.050 0.114 0.000 0.703 165 N CB -1.341 37.220 38.487 0.124 0.000 1.005 165 N HN 0.306 nan 8.380 nan 0.000 0.550 166 L N -0.598 120.696 121.223 0.119 0.000 2.303 166 L HA 0.597 4.937 4.340 -0.000 0.000 0.256 166 L C -0.131 176.785 176.870 0.078 0.000 1.034 166 L CA -0.887 54.010 54.840 0.095 0.000 0.832 166 L CB 2.015 44.138 42.059 0.106 0.000 1.403 166 L HN -0.025 nan 8.230 nan 0.000 0.419 167 K N -0.327 120.108 120.400 0.058 0.000 2.464 167 K HA 0.223 4.543 4.320 -0.000 0.000 0.253 167 K C -0.249 176.393 176.600 0.071 0.000 0.933 167 K CA -0.744 55.584 56.287 0.069 0.000 0.801 167 K CB 2.509 35.037 32.500 0.046 0.000 1.271 167 K HN 0.388 nan 8.250 nan 0.000 0.430 168 Y N 2.914 123.220 120.300 0.009 0.000 2.207 168 Y HA -0.269 4.280 4.550 -0.000 0.000 0.287 168 Y C 2.110 178.011 175.900 0.001 0.000 1.156 168 Y CA 2.373 60.478 58.100 0.008 0.000 1.182 168 Y CB 0.259 38.719 38.460 -0.001 0.000 0.979 168 Y HN 0.755 nan 8.280 nan 0.000 0.521 169 E N -1.136 119.107 120.200 0.072 0.000 2.268 169 E HA -0.198 4.151 4.350 -0.000 0.000 0.195 169 E C 0.881 177.422 176.600 -0.098 0.000 0.995 169 E CA 1.423 57.824 56.400 0.001 0.000 0.836 169 E CB -0.325 29.402 29.700 0.044 0.000 0.763 169 E HN 0.445 nan 8.360 nan 0.000 0.491 170 D N 0.831 121.170 120.400 -0.102 0.000 2.349 170 D HA 0.131 4.770 4.640 -0.000 0.000 0.224 170 D C 0.462 176.640 176.300 -0.202 0.000 1.029 170 D CA 0.298 54.223 54.000 -0.125 0.000 0.879 170 D CB 0.178 40.939 40.800 -0.065 0.000 0.906 170 D HN 0.238 nan 8.370 nan 0.000 0.528 171 L N 0.685 121.752 121.223 -0.261 0.000 2.379 171 L HA 0.219 4.559 4.340 -0.000 0.000 0.269 171 L C 0.740 177.441 176.870 -0.282 0.000 1.084 171 L CA -0.695 53.988 54.840 -0.263 0.000 0.802 171 L CB 1.052 42.923 42.059 -0.314 0.000 1.175 171 L HN -0.028 nan 8.230 nan 0.000 0.448 172 H N 0.924 119.940 119.070 -0.090 0.000 2.722 172 H HA 0.054 4.609 4.556 -0.000 0.000 0.328 172 H C -0.016 175.281 175.328 -0.051 0.000 1.067 172 H CA -0.103 55.910 56.048 -0.058 0.000 1.447 172 H CB 1.692 31.447 29.762 -0.011 0.000 1.469 172 H HN 0.492 nan 8.280 nan 0.000 0.544 173 S N 1.598 117.334 115.700 0.060 0.000 2.549 173 S HA 0.046 4.515 4.470 -0.000 0.000 0.279 173 S C 0.927 175.677 174.600 0.249 0.000 1.321 173 S CA -0.321 57.943 58.200 0.106 0.000 1.054 173 S CB 0.210 63.435 63.200 0.040 0.000 0.899 173 S HN 0.812 nan 8.310 nan 0.000 0.497 174 T N 1.147 115.850 114.554 0.249 0.000 3.252 174 T HA 0.343 4.693 4.350 -0.000 0.000 0.286 174 T C -0.093 174.731 174.700 0.207 0.000 1.013 174 T CA -0.548 61.691 62.100 0.231 0.000 0.914 174 T CB -0.629 68.333 68.868 0.158 0.000 1.131 174 T HN 0.489 nan 8.240 nan 0.000 0.529 175 c N 3.749 122.505 118.600 0.260 0.000 3.102 175 c HA 0.661 5.231 4.570 -0.000 0.000 0.363 175 c C -1.051 173.160 174.090 0.201 0.000 1.048 175 c CA -0.381 56.040 56.329 0.153 0.000 1.330 175 c CB -0.445 42.167 42.510 0.170 0.000 1.771 175 c HN 0.865 nan 8.230 nan 0.000 0.526 176 H N 0.000 119.105 119.070 0.059 0.000 2.539 176 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 176 H CA 0.000 56.068 56.048 0.034 0.000 1.023 176 H CB 0.000 29.792 29.762 0.050 0.000 1.292 176 H HN 0.000 nan 8.280 nan 0.000 0.496