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 3m5k_1_B DATA FIRST_RESID 27 DATA SEQUENCE ENQTLETILN RKSVRKYKDR PVEKEKIDKL IRAGXAAPSS RDRRPWEFII DATA SEQUENCE VTDRKALDTX AEGLPFARXL KETRQAIVVC GDTIKSSNAW FLDCSAASQN DATA SEQUENCE LLLAAESXGL GAVWTAVYPY PDRIEIVRKE LRLPDHIXPL NVIPVGYPXQ DATA SEQUENCE KETPKNKYNV QQIHHNGW 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.600 176.600 -0.001 0.000 1.382 27 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 27 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 28 N N 3.702 122.401 118.700 -0.001 0.000 2.621 28 N HA 0.164 4.904 4.740 -0.000 0.000 0.237 28 N C 0.462 175.973 175.510 0.002 0.000 0.997 28 N CA 0.044 53.094 53.050 0.001 0.000 0.918 28 N CB 1.181 39.668 38.487 0.001 0.000 1.122 28 N HN 0.547 nan 8.380 nan 0.000 0.510 29 Q N 0.787 120.589 119.800 0.002 0.000 2.170 29 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 29 Q C 0.954 176.957 176.000 0.005 0.000 0.976 29 Q CA 1.611 57.416 55.803 0.003 0.000 0.858 29 Q CB 0.259 28.999 28.738 0.003 0.000 0.907 29 Q HN 0.592 nan 8.270 nan 0.000 0.433 30 T N 1.335 115.892 114.554 0.005 0.000 2.708 30 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 30 T C 1.701 176.406 174.700 0.009 0.000 1.037 30 T CA 0.922 63.026 62.100 0.006 0.000 1.146 30 T CB -0.229 68.643 68.868 0.006 0.000 0.865 30 T HN 0.119 nan 8.240 nan 0.000 0.435 31 L N 1.246 122.474 121.223 0.008 0.000 2.141 31 L HA 0.023 4.363 4.340 -0.000 0.000 0.209 31 L C 2.278 179.153 176.870 0.008 0.000 1.094 31 L CA 1.682 56.527 54.840 0.009 0.000 0.763 31 L CB -0.596 41.466 42.059 0.006 0.000 0.908 31 L HN 0.251 nan 8.230 nan 0.000 0.437 32 E N -1.354 118.849 120.200 0.006 0.000 2.106 32 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 32 E C 1.909 178.515 176.600 0.010 0.000 0.984 32 E CA 1.583 57.986 56.400 0.006 0.000 0.806 32 E CB -0.092 29.610 29.700 0.004 0.000 0.750 32 E HN 0.518 nan 8.360 nan 0.000 0.458 33 T N 1.534 116.094 114.554 0.011 0.000 2.720 33 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 33 T C 1.968 176.679 174.700 0.018 0.000 1.037 33 T CA 0.933 63.041 62.100 0.014 0.000 1.144 33 T CB -0.195 68.680 68.868 0.011 0.000 0.864 33 T HN 0.118 nan 8.240 nan 0.000 0.444 34 I N 0.635 121.217 120.570 0.019 0.000 2.208 34 I HA -0.150 4.020 4.170 -0.000 0.000 0.245 34 I C 2.148 178.281 176.117 0.026 0.000 1.097 34 I CA 1.351 62.666 61.300 0.025 0.000 1.363 34 I CB -0.321 37.694 38.000 0.025 0.000 1.051 34 I HN 0.208 nan 8.210 nan 0.000 0.413 35 L N -0.003 121.232 121.223 0.021 0.000 2.313 35 L HA -0.071 4.269 4.340 -0.000 0.000 0.214 35 L C 1.776 178.658 176.870 0.020 0.000 1.119 35 L CA 0.773 55.625 54.840 0.021 0.000 0.809 35 L CB -0.437 41.630 42.059 0.012 0.000 0.933 35 L HN 0.313 nan 8.230 nan 0.000 0.449 36 N N -0.171 118.540 118.700 0.019 0.000 2.299 36 N HA -0.009 4.731 4.740 -0.000 0.000 0.187 36 N C 0.692 176.217 175.510 0.024 0.000 1.099 36 N CA -0.025 53.037 53.050 0.019 0.000 0.867 36 N CB 0.388 38.885 38.487 0.017 0.000 0.974 36 N HN 0.226 nan 8.380 nan 0.000 0.477 37 R N 2.686 123.203 120.500 0.028 0.000 2.585 37 R HA -0.053 4.287 4.340 -0.000 0.000 0.275 37 R C -0.043 176.279 176.300 0.036 0.000 1.018 37 R CA 0.630 56.751 56.100 0.035 0.000 1.072 37 R CB 0.372 30.697 30.300 0.041 0.000 0.953 37 R HN -0.044 nan 8.270 nan 0.000 0.419 38 K N 1.754 122.179 120.400 0.042 0.000 2.512 38 K HA 0.227 4.547 4.320 -0.000 0.000 0.263 38 K C -1.332 175.301 176.600 0.056 0.000 0.966 38 K CA -0.706 55.605 56.287 0.041 0.000 0.851 38 K CB 1.553 34.071 32.500 0.029 0.000 1.395 38 K HN 0.392 nan 8.250 nan 0.000 0.440 39 S N 0.783 116.515 115.700 0.054 0.000 2.488 39 S HA 0.238 4.708 4.470 -0.000 0.000 0.278 39 S C -0.195 174.441 174.600 0.059 0.000 1.259 39 S CA -0.627 57.617 58.200 0.073 0.000 1.061 39 S CB 0.182 63.422 63.200 0.065 0.000 0.910 39 S HN 0.341 nan 8.310 nan 0.000 0.491 40 V N 5.593 125.561 119.914 0.091 0.000 2.384 40 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 40 V C 0.744 176.836 176.094 -0.002 0.000 1.020 40 V CA -0.585 61.745 62.300 0.050 0.000 0.850 40 V CB 1.418 33.307 31.823 0.111 0.000 0.987 40 V HN 0.856 nan 8.190 nan 0.000 0.436 41 R N 2.467 122.844 120.500 -0.204 0.000 2.476 41 R HA 0.342 4.682 4.340 -0.000 0.000 0.276 41 R C -0.092 175.816 176.300 -0.654 0.000 0.941 41 R CA -0.172 55.756 56.100 -0.288 0.000 1.088 41 R CB 0.826 31.074 30.300 -0.086 0.000 1.216 41 R HN 0.492 nan 8.270 nan 0.000 0.533 42 K N 0.813 120.727 120.400 -0.809 0.000 2.471 42 K HA 0.371 4.691 4.320 -0.000 0.000 0.252 42 K C -1.611 174.594 176.600 -0.659 0.000 0.938 42 K CA -0.560 55.356 56.287 -0.619 0.000 0.796 42 K CB 1.926 34.275 32.500 -0.252 0.000 1.161 42 K HN -0.171 nan 8.250 nan 0.000 0.425 43 Y N 0.528 120.856 120.300 0.046 0.000 2.536 43 Y HA 0.334 4.884 4.550 -0.000 0.000 0.347 43 Y C 0.123 176.063 175.900 0.067 0.000 1.000 43 Y CA -1.468 56.668 58.100 0.061 0.000 1.051 43 Y CB 0.878 39.372 38.460 0.057 0.000 1.259 43 Y HN 0.147 nan 8.280 nan 0.000 0.468 44 K N 1.176 121.732 120.400 0.259 0.000 2.485 44 K HA -0.030 4.290 4.320 -0.000 0.000 0.277 44 K C -0.475 176.229 176.600 0.174 0.000 0.990 44 K CA 0.081 56.474 56.287 0.176 0.000 0.994 44 K CB 0.428 33.027 32.500 0.165 0.000 0.906 44 K HN 0.689 nan 8.250 nan 0.000 0.488 45 D N 3.748 124.216 120.400 0.113 0.000 2.508 45 D HA 0.036 4.676 4.640 -0.000 0.000 0.224 45 D C -0.308 176.037 176.300 0.074 0.000 1.171 45 D CA -0.139 53.917 54.000 0.094 0.000 1.006 45 D CB -0.111 40.729 40.800 0.068 0.000 1.073 45 D HN 0.456 nan 8.370 nan 0.000 0.513 46 R N 1.259 121.815 120.500 0.093 0.000 2.664 46 R HA 0.513 4.853 4.340 -0.000 0.000 0.266 46 R C -3.207 173.154 176.300 0.102 0.000 1.046 46 R CA -1.413 54.733 56.100 0.078 0.000 0.885 46 R CB 0.913 31.245 30.300 0.055 0.000 1.254 46 R HN -0.043 nan 8.270 nan 0.000 0.465 47 P HA 0.209 nan 4.420 nan 0.000 0.276 47 P C -0.439 176.934 177.300 0.123 0.000 1.244 47 P CA -0.562 62.578 63.100 0.067 0.000 0.801 47 P CB 1.153 32.876 31.700 0.038 0.000 1.006 48 V N 1.682 121.636 119.914 0.067 0.000 2.539 48 V HA 0.137 4.257 4.120 -0.000 0.000 0.292 48 V C 0.551 176.674 176.094 0.048 0.000 1.045 48 V CA -0.513 61.828 62.300 0.069 0.000 0.945 48 V CB 0.664 32.426 31.823 -0.101 0.000 0.993 48 V HN 0.509 nan 8.190 nan 0.000 0.464 49 E N 2.943 123.189 120.200 0.077 0.000 2.465 49 E HA 0.011 4.361 4.350 -0.000 0.000 0.260 49 E C 0.926 177.528 176.600 0.004 0.000 0.980 49 E CA 0.205 56.631 56.400 0.042 0.000 0.927 49 E CB 0.287 30.020 29.700 0.055 0.000 0.934 49 E HN 0.469 nan 8.360 nan 0.000 0.459 50 K N 1.628 122.027 120.400 -0.002 0.000 2.113 50 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 50 K C 2.003 178.588 176.600 -0.026 0.000 1.047 50 K CA 1.532 57.809 56.287 -0.016 0.000 0.928 50 K CB 0.016 32.509 32.500 -0.012 0.000 0.716 50 K HN 0.399 nan 8.250 nan 0.000 0.446 51 E N 1.456 121.646 120.200 -0.018 0.000 2.150 51 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 51 E C 1.614 178.193 176.600 -0.036 0.000 0.985 51 E CA 1.299 57.684 56.400 -0.024 0.000 0.814 51 E CB -0.043 29.649 29.700 -0.013 0.000 0.752 51 E HN 0.367 nan 8.360 nan 0.000 0.466 52 K N -0.276 120.104 120.400 -0.033 0.000 2.057 52 K HA -0.007 4.313 4.320 -0.000 0.000 0.206 52 K C 2.233 178.785 176.600 -0.079 0.000 1.050 52 K CA 1.335 57.590 56.287 -0.053 0.000 0.935 52 K CB -0.251 32.217 32.500 -0.054 0.000 0.715 52 K HN 0.281 nan 8.250 nan 0.000 0.439 53 I N 1.886 122.409 120.570 -0.077 0.000 2.226 53 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 53 I C 2.082 178.135 176.117 -0.107 0.000 1.100 53 I CA 1.621 62.866 61.300 -0.090 0.000 1.374 53 I CB -1.053 36.904 38.000 -0.072 0.000 1.057 53 I HN 0.210 nan 8.210 nan 0.000 0.413 54 D N 0.898 121.244 120.400 -0.090 0.000 2.117 54 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 54 D C 2.194 178.416 176.300 -0.130 0.000 0.987 54 D CA 1.404 55.341 54.000 -0.105 0.000 0.829 54 D CB 0.124 40.879 40.800 -0.074 0.000 0.961 54 D HN 0.203 nan 8.370 nan 0.000 0.460 55 K N -0.391 119.945 120.400 -0.106 0.000 2.097 55 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 55 K C 2.244 178.760 176.600 -0.140 0.000 1.049 55 K CA 0.622 56.845 56.287 -0.107 0.000 0.933 55 K CB -0.089 32.365 32.500 -0.077 0.000 0.717 55 K HN 0.219 nan 8.250 nan 0.000 0.442 56 L N 0.732 121.869 121.223 -0.145 0.000 2.013 56 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 56 L C 2.336 179.047 176.870 -0.266 0.000 1.073 56 L CA 1.450 56.191 54.840 -0.167 0.000 0.753 56 L CB -0.502 41.471 42.059 -0.142 0.000 0.890 56 L HN 0.211 nan 8.230 nan 0.000 0.432 57 I N -0.885 119.479 120.570 -0.344 0.000 2.286 57 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 57 I C 2.746 178.517 176.117 -0.577 0.000 1.104 57 I CA 0.918 61.836 61.300 -0.637 0.000 1.397 57 I CB -0.277 37.372 38.000 -0.585 0.000 1.072 57 I HN 0.184 nan 8.210 nan 0.000 0.417 58 R N 0.916 121.216 120.500 -0.333 0.000 2.091 58 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 58 R C 2.453 178.616 176.300 -0.228 0.000 1.136 58 R CA 1.578 57.536 56.100 -0.236 0.000 0.959 58 R CB -0.530 29.682 30.300 -0.146 0.000 0.856 58 R HN 0.370 nan 8.270 nan 0.000 0.437 59 A N 1.342 124.032 122.820 -0.217 0.000 1.877 59 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 59 A C 1.574 179.020 177.584 -0.231 0.000 1.186 59 A CA 1.382 53.313 52.037 -0.176 0.000 0.620 59 A CB -1.098 17.820 19.000 -0.137 0.000 0.822 59 A HN 0.430 nan 8.150 nan 0.000 0.443 63 A N 1.800 124.504 122.820 -0.193 0.000 2.448 63 A HA 0.551 4.871 4.320 -0.000 0.000 0.239 63 A C -1.575 176.127 177.584 0.196 0.000 1.080 63 A CA -0.258 51.744 52.037 -0.059 0.000 0.779 63 A CB -0.528 18.361 19.000 -0.185 0.000 1.026 63 A HN 0.330 nan 8.150 nan 0.000 0.499 64 P HA 0.276 nan 4.420 nan 0.000 0.272 64 P C -0.492 176.980 177.300 0.288 0.000 1.240 64 P CA -0.087 63.131 63.100 0.196 0.000 0.791 64 P CB 1.122 32.889 31.700 0.111 0.000 0.978 65 S N -0.003 115.804 115.700 0.178 0.000 2.614 65 S HA 0.300 4.770 4.470 -0.000 0.000 0.275 65 S C -0.538 174.061 174.600 -0.003 0.000 1.161 65 S CA -0.597 57.648 58.200 0.075 0.000 0.969 65 S CB 0.752 63.905 63.200 -0.078 0.000 1.059 65 S HN 0.525 nan 8.310 nan 0.000 0.482 66 S N 3.752 119.431 115.700 -0.035 0.000 2.596 66 S HA 0.149 4.619 4.470 -0.000 0.000 0.298 66 S C 0.869 175.436 174.600 -0.055 0.000 1.255 66 S CA 0.556 58.727 58.200 -0.048 0.000 1.083 66 S CB -0.444 62.712 63.200 -0.073 0.000 0.837 66 S HN 0.894 nan 8.310 nan 0.000 0.499 67 R N 2.496 122.974 120.500 -0.037 0.000 3.741 67 R HA -0.213 4.127 4.340 -0.000 0.000 0.292 67 R C -0.014 176.260 176.300 -0.044 0.000 1.176 67 R CA 0.777 56.856 56.100 -0.035 0.000 0.794 67 R CB -2.469 27.809 30.300 -0.037 0.000 1.213 67 R HN 0.898 nan 8.270 nan 0.000 0.494 68 D N -0.140 120.235 120.400 -0.042 0.000 2.702 68 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 68 D C 1.005 177.241 176.300 -0.106 0.000 1.164 68 D CA 1.204 55.173 54.000 -0.051 0.000 0.638 68 D CB -0.033 40.758 40.800 -0.014 0.000 1.041 68 D HN 0.367 nan 8.370 nan 0.000 0.422 69 R N 0.383 120.790 120.500 -0.155 0.000 2.193 69 R HA 0.083 4.423 4.340 -0.000 0.000 0.213 69 R C 0.838 176.945 176.300 -0.323 0.000 1.055 69 R CA 0.616 56.605 56.100 -0.186 0.000 0.995 69 R CB -0.206 30.001 30.300 -0.155 0.000 0.893 69 R HN 0.419 nan 8.270 nan 0.000 0.459 70 R N 0.414 120.581 120.500 -0.554 0.000 3.127 70 R HA -0.104 4.236 4.340 -0.000 0.000 0.247 70 R C -1.886 173.787 176.300 -1.046 0.000 0.896 70 R CA 0.319 55.742 56.100 -1.127 0.000 0.624 70 R CB -1.258 28.692 30.300 -0.584 0.000 1.154 70 R HN 0.294 nan 8.270 nan 0.000 0.474 71 P HA -0.092 nan 4.420 nan 0.000 0.249 71 P C -0.012 177.132 177.300 -0.260 0.000 1.229 71 P CA 0.352 63.222 63.100 -0.383 0.000 0.788 71 P CB 0.032 31.630 31.700 -0.170 0.000 1.072 72 W N 1.191 122.463 121.300 -0.045 0.000 2.170 72 W HA 0.534 5.194 4.660 -0.000 0.000 0.336 72 W C 0.008 176.385 176.519 -0.237 0.000 1.283 72 W CA -0.462 56.761 57.345 -0.203 0.000 1.224 72 W CB -0.051 29.249 29.460 -0.267 0.000 1.132 72 W HN -0.192 nan 8.180 nan 0.000 0.571 73 E N 1.843 121.944 120.200 -0.165 0.000 2.292 73 E HA 0.398 4.748 4.350 -0.000 0.000 0.272 73 E C -1.744 174.634 176.600 -0.370 0.000 0.881 73 E CA -1.052 55.270 56.400 -0.130 0.000 0.754 73 E CB 2.116 31.764 29.700 -0.087 0.000 1.201 73 E HN 0.381 nan 8.360 nan 0.000 0.425 74 F N 2.118 122.096 119.950 0.046 0.000 2.467 74 F HA 0.421 4.948 4.527 -0.000 0.000 0.336 74 F C 0.156 175.950 175.800 -0.010 0.000 1.123 74 F CA -0.964 57.037 58.000 0.002 0.000 0.964 74 F CB 1.263 40.253 39.000 -0.017 0.000 1.136 74 F HN 0.191 nan 8.300 nan 0.000 0.447 75 I N 5.138 125.777 120.570 0.114 0.000 2.354 75 I HA 0.319 4.489 4.170 -0.000 0.000 0.286 75 I C -0.063 176.088 176.117 0.056 0.000 1.007 75 I CA -0.793 60.543 61.300 0.060 0.000 1.167 75 I CB 1.000 39.008 38.000 0.014 0.000 1.320 75 I HN 0.509 nan 8.210 nan 0.000 0.458 76 I N 6.501 127.098 120.570 0.046 0.000 2.379 76 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 76 I C -0.002 176.119 176.117 0.007 0.000 1.063 76 I CA -0.344 60.967 61.300 0.018 0.000 1.351 76 I CB 0.821 38.824 38.000 0.005 0.000 1.410 76 I HN 0.196 nan 8.210 nan 0.000 0.505 77 V N 5.690 125.604 119.914 -0.000 0.000 2.334 77 V HA 0.209 4.329 4.120 -0.000 0.000 0.281 77 V C 0.856 176.945 176.094 -0.008 0.000 1.016 77 V CA -0.285 62.014 62.300 -0.002 0.000 0.832 77 V CB 1.098 32.922 31.823 0.001 0.000 0.999 77 V HN 0.923 nan 8.190 nan 0.000 0.439 78 T N -0.750 113.801 114.554 -0.005 0.000 2.975 78 T HA 0.115 4.465 4.350 -0.000 0.000 0.257 78 T C 0.426 175.126 174.700 -0.000 0.000 1.003 78 T CA -0.070 62.026 62.100 -0.006 0.000 0.932 78 T CB -0.016 68.849 68.868 -0.006 0.000 1.087 78 T HN 0.542 nan 8.240 nan 0.000 0.512 79 D N 1.442 121.843 120.400 0.001 0.000 2.434 79 D HA 0.189 4.829 4.640 -0.000 0.000 0.252 79 D C 1.461 177.764 176.300 0.006 0.000 1.185 79 D CA -0.216 53.786 54.000 0.004 0.000 0.886 79 D CB 0.987 41.790 40.800 0.004 0.000 1.148 79 D HN 0.027 nan 8.370 nan 0.000 0.483 80 R N 3.509 124.013 120.500 0.007 0.000 2.083 80 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 80 R C 1.643 177.950 176.300 0.010 0.000 1.137 80 R CA 1.722 57.828 56.100 0.010 0.000 0.951 80 R CB -0.171 30.135 30.300 0.011 0.000 0.851 80 R HN 0.353 nan 8.270 nan 0.000 0.434 81 K N 0.096 120.501 120.400 0.008 0.000 2.057 81 K HA 0.013 4.333 4.320 -0.000 0.000 0.207 81 K C 1.756 178.361 176.600 0.008 0.000 1.049 81 K CA 1.775 58.067 56.287 0.008 0.000 0.931 81 K CB -0.619 31.884 32.500 0.006 0.000 0.714 81 K HN 0.241 nan 8.250 nan 0.000 0.440 82 A N 0.642 123.467 122.820 0.007 0.000 1.877 82 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 82 A C 2.265 179.856 177.584 0.011 0.000 1.186 82 A CA 1.708 53.750 52.037 0.008 0.000 0.620 82 A CB -0.733 18.270 19.000 0.006 0.000 0.822 82 A HN 0.318 nan 8.150 nan 0.000 0.443 83 L N -0.536 120.694 121.223 0.012 0.000 2.017 83 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 83 L C 2.083 178.966 176.870 0.021 0.000 1.073 83 L CA 1.490 56.340 54.840 0.017 0.000 0.745 83 L CB -0.640 41.429 42.059 0.017 0.000 0.894 83 L HN 0.300 nan 8.230 nan 0.000 0.432 84 D N -0.711 119.700 120.400 0.018 0.000 2.144 84 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 84 D C 1.208 177.515 176.300 0.013 0.000 0.978 84 D CA 0.736 54.747 54.000 0.017 0.000 0.833 84 D CB -0.296 40.513 40.800 0.015 0.000 0.961 84 D HN 0.253 nan 8.370 nan 0.000 0.470 88 E N 0.454 120.652 120.200 -0.004 0.000 2.318 88 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 88 E C 1.794 178.377 176.600 -0.028 0.000 0.998 88 E CA 0.996 57.386 56.400 -0.017 0.000 0.859 88 E CB 0.135 29.828 29.700 -0.011 0.000 0.812 88 E HN 0.560 nan 8.360 nan 0.000 0.492 89 G N 0.635 109.423 108.800 -0.020 0.000 2.545 89 G HA2 0.079 4.039 3.960 -0.000 0.000 0.212 89 G HA3 0.079 4.039 3.960 -0.000 0.000 0.212 89 G C 0.843 175.720 174.900 -0.038 0.000 1.144 89 G CA -0.193 44.892 45.100 -0.024 0.000 0.813 89 G HN 0.023 nan 8.290 nan 0.000 0.531 90 L N 2.561 123.766 121.223 -0.030 0.000 2.326 90 L HA 0.324 4.664 4.340 -0.000 0.000 0.278 90 L C -1.870 174.931 176.870 -0.116 0.000 1.092 90 L CA -1.946 52.871 54.840 -0.038 0.000 0.810 90 L CB 1.431 43.502 42.059 0.019 0.000 1.153 90 L HN 0.013 nan 8.230 nan 0.000 0.439 91 P HA 0.116 nan 4.420 nan 0.000 0.274 91 P C -0.357 176.717 177.300 -0.376 0.000 1.231 91 P CA -0.245 62.532 63.100 -0.538 0.000 0.790 91 P CB 0.452 31.667 31.700 -0.809 0.000 0.951 92 F N -1.101 118.846 119.950 -0.004 0.000 3.093 92 F HA -0.204 4.323 4.527 -0.000 0.000 0.287 92 F C 0.921 176.745 175.800 0.039 0.000 0.882 92 F CA 0.890 58.898 58.000 0.013 0.000 1.063 92 F CB -2.786 36.219 39.000 0.008 0.000 1.097 92 F HN 0.468 nan 8.300 nan 0.000 0.604 93 A N -1.537 121.350 122.820 0.112 0.000 2.610 93 A HA 0.456 4.776 4.320 -0.000 0.000 0.291 93 A C 1.172 178.805 177.584 0.083 0.000 1.116 93 A CA -0.479 51.623 52.037 0.109 0.000 0.963 93 A CB 0.319 19.368 19.000 0.083 0.000 1.220 93 A HN 0.040 nan 8.150 nan 0.000 0.530 97 K N 0.987 121.434 120.400 0.077 0.000 2.280 97 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 97 K C 0.667 177.316 176.600 0.081 0.000 1.047 97 K CA 0.952 57.277 56.287 0.064 0.000 0.942 97 K CB 0.209 32.740 32.500 0.050 0.000 0.739 97 K HN 0.233 nan 8.250 nan 0.000 0.457 98 E N 0.153 120.430 120.200 0.128 0.000 2.501 98 E HA 0.041 4.391 4.350 -0.000 0.000 0.200 98 E C 0.156 176.893 176.600 0.229 0.000 1.016 98 E CA 0.136 56.637 56.400 0.168 0.000 0.921 98 E CB 0.969 30.775 29.700 0.178 0.000 1.034 98 E HN 0.006 nan 8.360 nan 0.000 0.468 99 T N -0.323 114.309 114.554 0.131 0.000 2.924 99 T HA 0.339 4.689 4.350 -0.000 0.000 0.291 99 T C 0.704 175.399 174.700 -0.009 0.000 1.045 99 T CA -0.586 61.513 62.100 -0.002 0.000 1.015 99 T CB 1.242 69.992 68.868 -0.197 0.000 1.103 99 T HN -0.216 nan 8.240 nan 0.000 0.496 100 R N 1.328 121.807 120.500 -0.034 0.000 2.246 100 R HA 0.177 4.517 4.340 -0.000 0.000 0.199 100 R C 0.424 176.703 176.300 -0.034 0.000 0.984 100 R CA 0.381 56.470 56.100 -0.018 0.000 1.015 100 R CB -0.104 30.193 30.300 -0.004 0.000 0.930 100 R HN 0.740 nan 8.270 nan 0.000 0.475 101 Q N -0.422 119.336 119.800 -0.070 0.000 2.353 101 Q HA 0.683 5.023 4.340 -0.000 0.000 0.275 101 Q C -1.750 174.198 176.000 -0.087 0.000 1.029 101 Q CA -0.872 54.892 55.803 -0.064 0.000 0.848 101 Q CB 2.076 30.779 28.738 -0.058 0.000 1.390 101 Q HN -0.063 nan 8.270 nan 0.000 0.401 102 A N 2.661 125.448 122.820 -0.054 0.000 2.454 102 A HA 0.851 5.171 4.320 -0.000 0.000 0.302 102 A C -1.016 176.552 177.584 -0.026 0.000 1.079 102 A CA -0.858 51.151 52.037 -0.046 0.000 0.731 102 A CB 1.373 20.360 19.000 -0.021 0.000 1.299 102 A HN 0.680 nan 8.150 nan 0.000 0.413 103 I N 1.467 122.025 120.570 -0.020 0.000 2.378 103 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 103 I C -0.830 175.293 176.117 0.010 0.000 0.992 103 I CA -0.871 60.437 61.300 0.013 0.000 1.154 103 I CB 1.935 39.952 38.000 0.027 0.000 1.315 103 I HN 0.282 nan 8.210 nan 0.000 0.448 104 V N 7.314 127.238 119.914 0.017 0.000 2.350 104 V HA 0.270 4.390 4.120 -0.000 0.000 0.276 104 V C 0.135 176.201 176.094 -0.047 0.000 1.028 104 V CA -0.657 61.631 62.300 -0.020 0.000 0.860 104 V CB 1.610 33.425 31.823 -0.014 0.000 0.990 104 V HN 0.385 nan 8.190 nan 0.000 0.453 105 V N 4.742 124.590 119.914 -0.111 0.000 2.432 105 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 105 V C 0.148 176.138 176.094 -0.173 0.000 1.043 105 V CA -0.205 61.959 62.300 -0.227 0.000 0.925 105 V CB 1.106 32.783 31.823 -0.243 0.000 0.985 105 V HN 0.999 nan 8.190 nan 0.000 0.466 106 C N 3.193 122.360 119.300 -0.223 0.000 2.779 106 C HA 0.947 5.407 4.460 -0.000 0.000 0.314 106 C C 0.672 175.586 174.990 -0.127 0.000 1.231 106 C CA -0.759 58.167 59.018 -0.153 0.000 1.652 106 C CB 1.682 29.311 27.740 -0.184 0.000 2.198 106 C HN 1.045 nan 8.230 nan 0.000 0.483 107 G N 0.219 108.904 108.800 -0.192 0.000 2.495 107 G HA2 0.541 4.501 3.960 -0.000 0.000 0.318 107 G HA3 0.541 4.501 3.960 -0.000 0.000 0.318 107 G C -1.704 172.933 174.900 -0.438 0.000 1.257 107 G CA 0.006 45.009 45.100 -0.162 0.000 0.962 107 G HN 0.702 nan 8.290 nan 0.000 0.483 108 D N 1.370 121.618 120.400 -0.253 0.000 2.380 108 D HA 0.201 4.841 4.640 -0.000 0.000 0.230 108 D C 1.774 177.956 176.300 -0.197 0.000 1.154 108 D CA -0.237 53.640 54.000 -0.205 0.000 0.859 108 D CB 1.307 42.066 40.800 -0.069 0.000 1.045 108 D HN 0.322 nan 8.370 nan 0.000 0.495 109 T N 1.252 115.630 114.554 -0.293 0.000 3.035 109 T HA -0.022 4.328 4.350 -0.000 0.000 0.268 109 T C 2.084 176.764 174.700 -0.034 0.000 1.109 109 T CA 0.385 62.358 62.100 -0.213 0.000 1.119 109 T CB -0.078 68.636 68.868 -0.256 0.000 0.900 109 T HN 0.434 nan 8.240 nan 0.000 0.503 110 I N 0.703 121.264 120.570 -0.015 0.000 2.333 110 I HA -0.026 4.144 4.170 -0.000 0.000 0.246 110 I C 2.645 178.744 176.117 -0.029 0.000 1.106 110 I CA 1.061 62.344 61.300 -0.029 0.000 1.411 110 I CB -0.119 37.825 38.000 -0.093 0.000 1.082 110 I HN 0.191 nan 8.210 nan 0.000 0.420 111 K N -0.400 119.980 120.400 -0.033 0.000 2.217 111 K HA 0.012 4.332 4.320 -0.000 0.000 0.202 111 K C 0.827 177.405 176.600 -0.037 0.000 1.051 111 K CA 0.720 56.977 56.287 -0.050 0.000 0.952 111 K CB 0.103 32.555 32.500 -0.080 0.000 0.736 111 K HN 0.040 nan 8.250 nan 0.000 0.453 112 S N 0.290 115.995 115.700 0.008 0.000 2.356 112 S HA 0.095 4.565 4.470 -0.000 0.000 0.171 112 S C 0.504 175.206 174.600 0.170 0.000 1.399 112 S CA -0.603 57.628 58.200 0.052 0.000 1.225 112 S CB 0.499 63.716 63.200 0.028 0.000 1.271 112 S HN 0.254 nan 8.310 nan 0.000 0.427 113 S N 3.219 118.996 115.700 0.129 0.000 2.423 113 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 113 S C 1.345 176.092 174.600 0.245 0.000 1.014 113 S CA 1.087 59.406 58.200 0.198 0.000 0.965 113 S CB -0.351 62.917 63.200 0.114 0.000 0.785 113 S HN 0.636 nan 8.310 nan 0.000 0.495 114 N N 1.813 120.583 118.700 0.118 0.000 2.336 114 N HA 0.356 5.096 4.740 -0.000 0.000 0.177 114 N C 1.261 176.681 175.510 -0.149 0.000 1.018 114 N CA 1.134 54.211 53.050 0.045 0.000 0.878 114 N CB -0.113 38.374 38.487 0.001 0.000 0.997 114 N HN 0.581 nan 8.380 nan 0.000 0.433 115 A N -0.163 122.517 122.820 -0.233 0.000 2.551 115 A HA 0.125 4.444 4.320 -0.000 0.000 0.252 115 A C 1.290 178.546 177.584 -0.546 0.000 1.199 115 A CA -0.570 51.163 52.037 -0.507 0.000 0.972 115 A CB -0.676 18.157 19.000 -0.278 0.000 1.153 115 A HN 0.457 nan 8.150 nan 0.000 0.559 116 W N 0.901 122.029 121.300 -0.287 0.000 2.321 116 W HA -0.280 4.379 4.660 -0.000 0.000 0.306 116 W C 1.335 177.769 176.519 -0.142 0.000 1.217 116 W CA 1.730 58.974 57.345 -0.170 0.000 1.257 116 W CB -1.472 27.936 29.460 -0.087 0.000 1.145 116 W HN 0.533 nan 8.180 nan 0.000 0.509 117 F N 0.234 119.465 119.950 -1.199 0.000 2.407 117 F HA 0.101 4.628 4.527 -0.000 0.000 0.299 117 F C 2.195 177.778 175.800 -0.362 0.000 1.097 117 F CA 0.847 58.181 58.000 -1.110 0.000 1.422 117 F CB -1.429 36.552 39.000 -1.697 0.000 1.067 117 F HN -0.188 nan 8.300 nan 0.000 0.539 118 L N 0.452 121.306 121.223 -0.614 0.000 2.023 118 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 118 L C 2.216 179.055 176.870 -0.052 0.000 1.073 118 L CA 1.270 55.957 54.840 -0.255 0.000 0.745 118 L CB -0.877 40.968 42.059 -0.358 0.000 0.900 118 L HN -0.001 nan 8.230 nan 0.000 0.435 119 D N -0.011 120.366 120.400 -0.039 0.000 2.116 119 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 119 D C 2.242 178.728 176.300 0.310 0.000 0.998 119 D CA 1.446 55.556 54.000 0.183 0.000 0.836 119 D CB -0.452 40.443 40.800 0.159 0.000 0.951 119 D HN 0.330 nan 8.370 nan 0.000 0.449 120 C N 0.126 119.567 119.300 0.235 0.000 2.432 120 C HA -0.001 4.459 4.460 -0.000 0.000 0.280 120 C C 2.891 177.949 174.990 0.113 0.000 1.353 120 C CA 0.458 59.604 59.018 0.213 0.000 1.766 120 C CB -0.821 27.048 27.740 0.214 0.000 1.924 120 C HN 0.280 nan 8.230 nan 0.000 0.509 121 S N 1.036 116.836 115.700 0.167 0.000 2.371 121 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 121 S C 2.223 176.965 174.600 0.236 0.000 1.029 121 S CA 1.219 59.600 58.200 0.301 0.000 0.978 121 S CB -0.390 63.048 63.200 0.397 0.000 0.833 121 S HN 0.708 nan 8.310 nan 0.000 0.466 122 A N 1.781 124.699 122.820 0.163 0.000 1.902 122 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 122 A C 2.358 179.974 177.584 0.053 0.000 1.181 122 A CA 1.753 53.860 52.037 0.116 0.000 0.623 122 A CB -1.144 17.924 19.000 0.112 0.000 0.818 122 A HN 0.506 nan 8.150 nan 0.000 0.443 123 A N -0.481 122.344 122.820 0.007 0.000 1.883 123 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 123 A C 2.453 180.022 177.584 -0.026 0.000 1.186 123 A CA 2.190 54.156 52.037 -0.118 0.000 0.624 123 A CB -0.988 17.883 19.000 -0.215 0.000 0.822 123 A HN 0.465 nan 8.150 nan 0.000 0.444 124 S N -0.740 114.955 115.700 -0.009 0.000 2.370 124 S HA -0.214 4.256 4.470 -0.000 0.000 0.226 124 S C 2.148 176.789 174.600 0.068 0.000 1.033 124 S CA 1.708 59.878 58.200 -0.049 0.000 1.011 124 S CB -0.306 62.693 63.200 -0.334 0.000 0.852 124 S HN 0.674 nan 8.310 nan 0.000 0.457 125 Q N 1.989 121.876 119.800 0.145 0.000 2.079 125 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 125 Q C 1.698 177.738 176.000 0.066 0.000 0.974 125 Q CA 1.443 57.335 55.803 0.148 0.000 0.840 125 Q CB -0.514 28.317 28.738 0.155 0.000 0.898 125 Q HN 0.342 nan 8.270 nan 0.000 0.430 126 N N 0.074 118.788 118.700 0.022 0.000 2.104 126 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 126 N C 1.624 177.114 175.510 -0.033 0.000 1.024 126 N CA 1.285 54.323 53.050 -0.021 0.000 0.853 126 N CB -0.430 38.015 38.487 -0.070 0.000 1.008 126 N HN 0.347 nan 8.380 nan 0.000 0.424 127 L N 0.532 121.733 121.223 -0.037 0.000 2.017 127 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 127 L C 1.940 178.800 176.870 -0.017 0.000 1.073 127 L CA 0.996 55.807 54.840 -0.050 0.000 0.745 127 L CB -0.204 41.829 42.059 -0.043 0.000 0.894 127 L HN 0.133 nan 8.230 nan 0.000 0.432 128 L N -0.668 120.571 121.223 0.027 0.000 2.046 128 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 128 L C 2.519 179.407 176.870 0.031 0.000 1.077 128 L CA 1.299 56.169 54.840 0.050 0.000 0.747 128 L CB -0.608 41.518 42.059 0.111 0.000 0.896 128 L HN 0.323 nan 8.230 nan 0.000 0.432 129 L N -0.408 120.830 121.223 0.026 0.000 2.056 129 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 129 L C 2.937 179.804 176.870 -0.004 0.000 1.078 129 L CA 1.068 55.917 54.840 0.015 0.000 0.749 129 L CB -0.754 41.315 42.059 0.016 0.000 0.901 129 L HN 0.236 nan 8.230 nan 0.000 0.433 130 A N 0.258 123.065 122.820 -0.021 0.000 1.883 130 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 130 A C 2.559 180.119 177.584 -0.040 0.000 1.186 130 A CA 2.000 54.014 52.037 -0.039 0.000 0.624 130 A CB -0.835 18.127 19.000 -0.064 0.000 0.822 130 A HN 0.413 nan 8.150 nan 0.000 0.444 131 A N -0.278 122.517 122.820 -0.041 0.000 1.873 131 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 131 A C 1.997 179.562 177.584 -0.033 0.000 1.193 131 A CA 2.377 54.384 52.037 -0.050 0.000 0.629 131 A CB -0.696 18.279 19.000 -0.041 0.000 0.826 131 A HN 0.592 nan 8.150 nan 0.000 0.447 132 E N 0.983 121.179 120.200 -0.007 0.000 2.085 132 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 132 E C 1.515 178.117 176.600 0.003 0.000 0.994 132 E CA 1.126 57.530 56.400 0.007 0.000 0.801 132 E CB -0.381 29.331 29.700 0.020 0.000 0.743 132 E HN 0.715 nan 8.360 nan 0.000 0.453 136 L N 0.835 122.002 121.223 -0.093 0.000 2.416 136 L HA 0.784 5.124 4.340 -0.000 0.000 0.262 136 L C 0.898 177.743 176.870 -0.041 0.000 1.093 136 L CA -0.800 53.935 54.840 -0.175 0.000 0.801 136 L CB 1.530 43.438 42.059 -0.251 0.000 1.191 136 L HN 0.093 nan 8.230 nan 0.000 0.459 137 G N -0.081 108.723 108.800 0.007 0.000 2.416 137 G HA2 0.751 4.711 3.960 -0.000 0.000 0.329 137 G HA3 0.751 4.711 3.960 -0.000 0.000 0.329 137 G C -1.376 173.605 174.900 0.135 0.000 1.173 137 G CA -0.256 44.920 45.100 0.126 0.000 0.929 137 G HN 0.804 nan 8.290 nan 0.000 0.475 138 A N 0.100 123.011 122.820 0.153 0.000 2.609 138 A HA 0.849 5.169 4.320 -0.000 0.000 0.291 138 A C -1.568 176.120 177.584 0.174 0.000 1.096 138 A CA -0.643 51.474 52.037 0.132 0.000 0.684 138 A CB 1.974 21.003 19.000 0.048 0.000 1.282 138 A HN 1.993 nan 8.150 nan 0.000 0.412 139 V N 1.060 121.086 119.914 0.187 0.000 2.851 139 V HA 0.643 4.763 4.120 -0.000 0.000 0.307 139 V C -1.823 174.425 176.094 0.258 0.000 1.129 139 V CA -0.562 61.866 62.300 0.212 0.000 0.932 139 V CB 1.856 33.800 31.823 0.202 0.000 1.024 139 V HN 1.211 nan 8.190 nan 0.000 0.426 140 W N 5.892 127.238 121.300 0.077 0.000 2.419 140 W HA 0.493 5.153 4.660 -0.000 0.000 0.312 140 W C -0.530 176.046 176.519 0.094 0.000 1.323 140 W CA 0.060 57.455 57.345 0.084 0.000 1.293 140 W CB 0.788 30.294 29.460 0.077 0.000 1.324 140 W HN 0.667 nan 8.180 nan 0.000 0.512 141 T N 6.175 120.985 114.554 0.427 0.000 2.758 141 T HA 0.516 4.866 4.350 -0.000 0.000 0.285 141 T C 0.266 175.223 174.700 0.427 0.000 0.981 141 T CA -0.478 61.840 62.100 0.363 0.000 0.965 141 T CB 1.109 70.108 68.868 0.217 0.000 0.927 141 T HN 0.526 nan 8.240 nan 0.000 0.448 142 A N 3.264 126.355 122.820 0.451 0.000 2.520 142 A HA 0.464 4.784 4.320 -0.000 0.000 0.245 142 A C 0.840 178.643 177.584 0.365 0.000 1.072 142 A CA -0.244 52.077 52.037 0.474 0.000 0.761 142 A CB 0.063 19.294 19.000 0.384 0.000 1.004 142 A HN 0.757 nan 8.150 nan 0.000 0.499 143 V N 2.111 122.264 119.914 0.398 0.000 3.449 143 V HA 0.092 4.212 4.120 -0.000 0.000 0.208 143 V C 0.535 176.884 176.094 0.425 0.000 1.269 143 V CA 0.226 62.728 62.300 0.337 0.000 1.301 143 V CB -1.174 30.795 31.823 0.244 0.000 1.306 143 V HN 0.781 nan 8.190 nan 0.000 0.531 144 Y N 5.066 125.528 120.300 0.270 0.000 2.497 144 Y HA 0.294 4.844 4.550 -0.000 0.000 0.334 144 Y C -1.869 174.082 175.900 0.086 0.000 1.199 144 Y CA -1.776 56.432 58.100 0.180 0.000 1.425 144 Y CB 1.038 39.630 38.460 0.220 0.000 1.291 144 Y HN 0.163 nan 8.280 nan 0.000 0.562 145 P HA 0.126 nan 4.420 nan 0.000 0.240 145 P C -1.742 175.131 177.300 -0.711 0.000 1.854 145 P CA 0.049 62.453 63.100 -1.161 0.000 1.081 145 P CB -0.482 30.426 31.700 -1.320 0.000 1.646 146 Y N 0.569 120.798 120.300 -0.119 0.000 2.385 146 Y HA 0.296 4.846 4.550 -0.000 0.000 0.341 146 Y C -1.258 174.638 175.900 -0.008 0.000 0.965 146 Y CA -2.515 55.556 58.100 -0.048 0.000 1.180 146 Y CB 0.846 39.309 38.460 0.004 0.000 1.139 146 Y HN 0.016 nan 8.280 nan 0.000 0.502 147 P HA -0.226 nan 4.420 nan 0.000 0.216 147 P C 1.275 178.627 177.300 0.087 0.000 1.153 147 P CA 1.992 65.136 63.100 0.074 0.000 0.858 147 P CB 0.312 32.037 31.700 0.041 0.000 0.789 148 D N -0.253 120.202 120.400 0.091 0.000 2.144 148 D HA -0.189 4.451 4.640 -0.000 0.000 0.199 148 D C 1.720 178.061 176.300 0.069 0.000 0.984 148 D CA 1.195 55.233 54.000 0.064 0.000 0.834 148 D CB -0.622 40.205 40.800 0.046 0.000 0.955 148 D HN 0.192 nan 8.370 nan 0.000 0.465 149 R N 0.250 120.814 120.500 0.106 0.000 2.066 149 R HA 0.071 4.411 4.340 -0.000 0.000 0.232 149 R C 2.836 179.206 176.300 0.116 0.000 1.131 149 R CA 0.870 57.035 56.100 0.110 0.000 0.955 149 R CB -0.342 30.052 30.300 0.157 0.000 0.851 149 R HN 0.234 nan 8.270 nan 0.000 0.432 150 I N 1.089 121.743 120.570 0.140 0.000 2.208 150 I HA -0.299 3.870 4.170 -0.000 0.000 0.245 150 I C 2.656 178.818 176.117 0.075 0.000 1.097 150 I CA 1.471 62.848 61.300 0.128 0.000 1.363 150 I CB -0.284 37.806 38.000 0.150 0.000 1.051 150 I HN 0.281 nan 8.210 nan 0.000 0.413 151 E N 1.349 121.587 120.200 0.062 0.000 2.077 151 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 151 E C 2.304 178.922 176.600 0.029 0.000 0.989 151 E CA 1.356 57.779 56.400 0.038 0.000 0.800 151 E CB -0.044 29.676 29.700 0.034 0.000 0.746 151 E HN 0.438 nan 8.360 nan 0.000 0.452 152 I N 0.328 120.919 120.570 0.034 0.000 2.127 152 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 152 I C 2.347 178.478 176.117 0.023 0.000 1.075 152 I CA 1.042 62.357 61.300 0.025 0.000 1.334 152 I CB -0.202 37.813 38.000 0.026 0.000 1.040 152 I HN 0.088 nan 8.210 nan 0.000 0.405 153 V N 0.597 120.531 119.914 0.033 0.000 2.358 153 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 153 V C 2.570 178.669 176.094 0.008 0.000 1.047 153 V CA 1.923 64.238 62.300 0.025 0.000 1.035 153 V CB -0.855 30.991 31.823 0.039 0.000 0.658 153 V HN 0.419 nan 8.190 nan 0.000 0.452 154 R N 0.573 121.078 120.500 0.007 0.000 2.083 154 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 154 R C 2.325 178.619 176.300 -0.011 0.000 1.137 154 R CA 1.916 58.009 56.100 -0.011 0.000 0.951 154 R CB -0.173 30.120 30.300 -0.010 0.000 0.851 154 R HN 0.446 nan 8.270 nan 0.000 0.434 155 K N -0.361 120.038 120.400 -0.001 0.000 2.116 155 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 155 K C 2.014 178.613 176.600 -0.002 0.000 1.052 155 K CA 1.239 57.525 56.287 -0.002 0.000 0.952 155 K CB 0.014 32.516 32.500 0.003 0.000 0.729 155 K HN 0.090 nan 8.250 nan 0.000 0.446 156 E N 1.168 121.368 120.200 0.001 0.000 2.106 156 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 156 E C 1.232 177.831 176.600 -0.003 0.000 0.984 156 E CA 1.180 57.581 56.400 0.001 0.000 0.806 156 E CB 0.099 29.802 29.700 0.005 0.000 0.750 156 E HN 0.200 nan 8.360 nan 0.000 0.458 157 L N -0.346 120.873 121.223 -0.007 0.000 2.728 157 L HA 0.348 4.688 4.340 -0.000 0.000 0.238 157 L C 0.035 176.893 176.870 -0.020 0.000 1.143 157 L CA -0.131 54.702 54.840 -0.012 0.000 0.937 157 L CB 0.034 42.084 42.059 -0.015 0.000 1.225 157 L HN 0.012 nan 8.230 nan 0.000 0.507 158 R N 0.794 121.283 120.500 -0.019 0.000 3.333 158 R HA -0.152 4.188 4.340 -0.000 0.000 0.256 158 R C -0.473 175.803 176.300 -0.039 0.000 1.010 158 R CA 0.284 56.370 56.100 -0.023 0.000 0.680 158 R CB -2.064 28.227 30.300 -0.015 0.000 1.102 158 R HN 0.311 nan 8.270 nan 0.000 0.440 159 L N 1.455 122.646 121.223 -0.053 0.000 2.319 159 L HA 0.284 4.624 4.340 -0.000 0.000 0.280 159 L C -1.489 175.318 176.870 -0.105 0.000 1.099 159 L CA -1.996 52.788 54.840 -0.092 0.000 0.828 159 L CB 0.353 42.348 42.059 -0.106 0.000 1.150 159 L HN -0.159 nan 8.230 nan 0.000 0.442 160 P HA -0.007 nan 4.420 nan 0.000 0.268 160 P C 0.071 177.277 177.300 -0.157 0.000 1.208 160 P CA -0.231 62.796 63.100 -0.120 0.000 0.777 160 P CB 0.618 32.233 31.700 -0.142 0.000 0.875 161 D N 0.330 120.703 120.400 -0.046 0.000 2.158 161 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 161 D C 1.514 177.778 176.300 -0.060 0.000 0.995 161 D CA 1.469 55.448 54.000 -0.035 0.000 0.846 161 D CB -0.471 40.337 40.800 0.015 0.000 0.941 161 D HN 0.629 nan 8.370 nan 0.000 0.456 162 H N -0.671 118.337 119.070 -0.102 0.000 2.556 162 H HA 0.056 4.612 4.556 -0.000 0.000 0.268 162 H C 0.750 175.946 175.328 -0.220 0.000 0.996 162 H CA 0.067 56.029 56.048 -0.143 0.000 1.157 162 H CB 0.240 29.933 29.762 -0.114 0.000 1.355 162 H HN 0.061 nan 8.280 nan 0.000 0.597 166 L N 2.054 123.365 121.223 0.148 0.000 2.084 166 L HA 0.205 4.545 4.340 -0.000 0.000 0.202 166 L C 0.418 177.390 176.870 0.169 0.000 1.074 166 L CA 2.039 57.008 54.840 0.216 0.000 0.757 166 L CB -0.123 42.009 42.059 0.122 0.000 0.918 166 L HN 0.779 nan 8.230 nan 0.000 0.444 167 N N -2.858 115.833 118.700 -0.015 0.000 3.106 167 N HA 0.417 5.157 4.740 -0.000 0.000 0.253 167 N C -1.605 173.866 175.510 -0.065 0.000 1.506 167 N CA -0.641 52.362 53.050 -0.079 0.000 0.876 167 N CB 1.457 39.585 38.487 -0.599 0.000 1.452 167 N HN -0.243 nan 8.380 nan 0.000 0.542 168 V N 0.257 120.154 119.914 -0.027 0.000 2.531 168 V HA 0.522 4.642 4.120 -0.000 0.000 0.301 168 V C -0.542 175.546 176.094 -0.011 0.000 1.034 168 V CA -0.576 61.719 62.300 -0.009 0.000 0.865 168 V CB 1.291 33.137 31.823 0.039 0.000 0.995 168 V HN 0.645 nan 8.190 nan 0.000 0.424 169 I N 6.971 127.523 120.570 -0.030 0.000 2.460 169 I HA 0.334 4.504 4.170 -0.000 0.000 0.277 169 I C -2.402 173.708 176.117 -0.011 0.000 1.057 169 I CA -1.911 59.383 61.300 -0.009 0.000 1.179 169 I CB 1.922 39.897 38.000 -0.043 0.000 1.329 169 I HN 0.399 nan 8.210 nan 0.000 0.478 170 P HA 0.105 nan 4.420 nan 0.000 0.271 170 P C -0.610 176.590 177.300 -0.167 0.000 1.216 170 P CA -0.001 63.059 63.100 -0.067 0.000 0.776 170 P CB 1.193 32.913 31.700 0.033 0.000 0.881 171 V N 0.086 119.809 119.914 -0.318 0.000 2.709 171 V HA 1.015 5.135 4.120 -0.000 0.000 0.308 171 V C -0.194 175.555 176.094 -0.575 0.000 1.062 171 V CA -0.581 61.502 62.300 -0.361 0.000 0.901 171 V CB 1.777 33.474 31.823 -0.211 0.000 1.003 171 V HN 0.817 nan 8.190 nan 0.000 0.425 172 G N 1.740 110.187 108.800 -0.587 0.000 2.608 172 G HA2 0.550 4.510 3.960 -0.000 0.000 0.291 172 G HA3 0.550 4.510 3.960 -0.000 0.000 0.291 172 G C -2.019 172.783 174.900 -0.163 0.000 1.425 172 G CA -0.917 43.938 45.100 -0.409 0.000 0.787 172 G HN 0.704 nan 8.290 nan 0.000 0.484 173 Y N 1.373 121.713 120.300 0.067 0.000 2.544 173 Y HA 0.281 4.831 4.550 -0.000 0.000 0.330 173 Y C -1.436 174.578 175.900 0.191 0.000 1.136 173 Y CA -0.816 57.347 58.100 0.104 0.000 1.417 173 Y CB 0.563 39.062 38.460 0.064 0.000 1.229 173 Y HN 0.237 nan 8.280 nan 0.000 0.532 177 K N 1.348 121.760 120.400 0.020 0.000 2.451 177 K HA 0.284 4.604 4.320 -0.000 0.000 0.280 177 K C -0.356 176.252 176.600 0.013 0.000 1.020 177 K CA 0.250 56.549 56.287 0.020 0.000 1.008 177 K CB 0.221 32.731 32.500 0.017 0.000 0.917 177 K HN 0.468 nan 8.250 nan 0.000 0.478 178 E N 0.872 121.082 120.200 0.016 0.000 2.277 178 E HA 0.454 4.804 4.350 -0.000 0.000 0.266 178 E C -0.811 175.796 176.600 0.012 0.000 0.901 178 E CA -0.875 55.531 56.400 0.010 0.000 0.782 178 E CB 2.222 31.929 29.700 0.012 0.000 1.228 178 E HN 0.638 nan 8.360 nan 0.000 0.424 179 T N 3.134 117.694 114.554 0.009 0.000 2.771 179 T HA 0.425 4.775 4.350 -0.000 0.000 0.281 179 T C -2.198 172.508 174.700 0.011 0.000 0.982 179 T CA -1.353 60.753 62.100 0.009 0.000 0.978 179 T CB 1.281 70.153 68.868 0.006 0.000 0.930 179 T HN 0.221 nan 8.240 nan 0.000 0.447 180 P HA 0.310 nan 4.420 nan 0.000 0.274 180 P C -0.657 176.651 177.300 0.013 0.000 1.231 180 P CA -0.670 62.440 63.100 0.015 0.000 0.790 180 P CB 0.959 32.669 31.700 0.017 0.000 0.951 181 K N 1.650 122.059 120.400 0.014 0.000 2.174 181 K HA 0.220 4.540 4.320 -0.000 0.000 0.275 181 K C 0.377 176.990 176.600 0.022 0.000 1.015 181 K CA -0.463 55.832 56.287 0.014 0.000 0.933 181 K CB 0.365 32.870 32.500 0.009 0.000 1.025 181 K HN 0.335 nan 8.250 nan 0.000 0.463 182 N N 2.520 121.236 118.700 0.026 0.000 2.462 182 N HA 0.052 4.792 4.740 -0.000 0.000 0.242 182 N C -0.376 175.168 175.510 0.057 0.000 1.010 182 N CA -0.120 52.956 53.050 0.043 0.000 0.939 182 N CB 0.673 39.184 38.487 0.040 0.000 1.127 182 N HN 0.424 nan 8.380 nan 0.000 0.509 183 K N 2.531 122.971 120.400 0.067 0.000 2.374 183 K HA -0.003 4.317 4.320 -0.000 0.000 0.196 183 K C -0.212 176.433 176.600 0.075 0.000 1.023 183 K CA -0.343 55.975 56.287 0.052 0.000 1.103 183 K CB 0.176 32.693 32.500 0.027 0.000 0.848 183 K HN 0.492 nan 8.250 nan 0.000 0.528 184 Y N 2.752 123.047 120.300 -0.009 0.000 2.721 184 Y HA -0.069 4.481 4.550 -0.000 0.000 0.329 184 Y C -0.186 175.704 175.900 -0.016 0.000 1.211 184 Y CA 0.242 58.335 58.100 -0.012 0.000 1.512 184 Y CB 0.220 38.674 38.460 -0.011 0.000 1.249 184 Y HN -0.001 nan 8.280 nan 0.000 0.549 185 N N 4.734 123.123 118.700 -0.518 0.000 2.549 185 N HA 0.131 4.871 4.740 -0.000 0.000 0.290 185 N C -0.318 174.859 175.510 -0.554 0.000 1.122 185 N CA -0.464 52.362 53.050 -0.374 0.000 0.885 185 N CB 1.305 39.680 38.487 -0.188 0.000 1.455 185 N HN 0.474 nan 8.380 nan 0.000 0.521 186 V N 2.496 122.141 119.914 -0.448 0.000 2.720 186 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 186 V C 1.795 177.717 176.094 -0.286 0.000 1.082 186 V CA 1.525 63.625 62.300 -0.333 0.000 1.101 186 V CB -0.277 31.491 31.823 -0.091 0.000 0.693 186 V HN 0.663 nan 8.190 nan 0.000 0.479 187 Q N -0.575 119.074 119.800 -0.251 0.000 2.436 187 Q HA -0.117 4.223 4.340 -0.000 0.000 0.209 187 Q C 1.834 177.631 176.000 -0.338 0.000 0.965 187 Q CA 0.882 56.523 55.803 -0.269 0.000 0.910 187 Q CB -0.156 28.479 28.738 -0.172 0.000 0.980 187 Q HN 0.690 nan 8.270 nan 0.000 0.491 188 Q N -0.080 119.557 119.800 -0.272 0.000 2.320 188 Q HA 0.231 4.571 4.340 -0.000 0.000 0.201 188 Q C -0.131 175.765 176.000 -0.173 0.000 0.910 188 Q CA -0.035 55.670 55.803 -0.163 0.000 0.946 188 Q CB 0.567 29.247 28.738 -0.096 0.000 1.062 188 Q HN 0.275 nan 8.270 nan 0.000 0.503 189 I N 0.939 121.294 120.570 -0.359 0.000 2.404 189 I HA 0.318 4.488 4.170 -0.000 0.000 0.293 189 I C -0.235 175.548 176.117 -0.556 0.000 0.992 189 I CA -0.690 60.421 61.300 -0.315 0.000 1.149 189 I CB 1.139 38.984 38.000 -0.257 0.000 1.315 189 I HN 0.085 nan 8.210 nan 0.000 0.446 190 H N 4.634 123.490 119.070 -0.357 0.000 2.690 190 H HA 0.473 5.029 4.556 -0.000 0.000 0.368 190 H C -1.024 174.076 175.328 -0.380 0.000 1.150 190 H CA -0.766 55.094 56.048 -0.313 0.000 1.174 190 H CB 2.405 31.997 29.762 -0.283 0.000 1.684 190 H HN 0.527 nan 8.280 nan 0.000 0.538 191 H N 2.403 121.487 119.070 0.024 0.000 2.587 191 H HA 0.083 4.639 4.556 -0.000 0.000 0.325 191 H C 0.260 175.610 175.328 0.036 0.000 1.012 191 H CA -0.472 55.589 56.048 0.020 0.000 1.213 191 H CB 1.157 30.914 29.762 -0.008 0.000 1.431 191 H HN 0.709 nan 8.280 nan 0.000 0.492 192 N N 1.508 120.277 118.700 0.116 0.000 2.778 192 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 192 N C 0.562 176.124 175.510 0.086 0.000 1.069 192 N CA 1.570 54.674 53.050 0.089 0.000 0.831 192 N CB -0.728 37.811 38.487 0.086 0.000 1.142 192 N HN 1.037 nan 8.380 nan 0.000 0.573 193 G N -2.115 106.746 108.800 0.101 0.000 2.359 193 G HA2 0.116 4.076 3.960 -0.000 0.000 0.293 193 G HA3 0.116 4.076 3.960 -0.000 0.000 0.293 193 G C -0.981 174.026 174.900 0.178 0.000 1.300 193 G CA -0.294 44.882 45.100 0.127 0.000 0.888 193 G HN 0.148 nan 8.290 nan 0.000 0.541 194 W N 0.000 121.293 121.300 -0.011 0.000 2.388 194 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 194 W CA 0.000 57.334 57.345 -0.018 0.000 1.226 194 W CB 0.000 29.422 29.460 -0.063 0.000 1.126 194 W HN 0.000 nan 8.180 nan 0.000 0.535