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 2qzb_1_B DATA FIRST_RESID 39 DATA SEQUENCE TKVSEQGVGE LTASTPLQEQ AIADALXXXY RLRSGMKTAN GNVVRFFEVM DATA SEQUENCE KGDNVAMVIN GDXGTISRID VLDSDIPADT GVKIGTPFSD LYSKAFGNcQ DATA SEQUENCE KADGXXNRAV EcKAEGSQHI SYQFSGEWRG PEGLMPSDDT LKNWKVSKII DATA SEQUENCE WRR 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 39 T HA 0.000 nan 4.350 nan 0.000 0.228 39 T C 0.000 174.706 174.700 0.010 0.000 1.109 39 T CA 0.000 62.108 62.100 0.014 0.000 1.349 39 T CB 0.000 68.894 68.868 0.043 0.000 0.612 40 K N 1.267 121.660 120.400 -0.011 0.000 2.512 40 K HA 0.725 4.994 4.320 -0.085 0.000 0.263 40 K C -0.905 175.681 176.600 -0.024 0.000 0.966 40 K CA -1.045 55.240 56.287 -0.003 0.000 0.851 40 K CB 2.693 35.195 32.500 0.003 0.000 1.395 40 K HN 0.309 nan 8.250 nan 0.000 0.440 41 V N 2.284 122.204 119.914 0.011 0.000 2.488 41 V HA 0.172 4.241 4.120 -0.085 0.000 0.277 41 V C 0.274 176.376 176.094 0.014 0.000 1.046 41 V CA -0.041 62.264 62.300 0.009 0.000 0.986 41 V CB 0.618 32.499 31.823 0.097 0.000 0.989 41 V HN 0.927 nan 8.190 nan 0.000 0.475 42 S N 2.597 118.263 115.700 -0.057 0.000 2.745 42 S HA 0.502 4.921 4.470 -0.085 0.000 0.306 42 S C 0.696 175.312 174.600 0.027 0.000 1.137 42 S CA -0.454 57.737 58.200 -0.016 0.000 0.900 42 S CB 1.794 64.960 63.200 -0.055 0.000 1.176 42 S HN 0.560 nan 8.310 nan 0.000 0.520 43 E N 0.143 120.394 120.200 0.084 0.000 2.160 43 E HA -0.096 4.203 4.350 -0.085 0.000 0.195 43 E C 1.065 177.813 176.600 0.248 0.000 0.991 43 E CA 1.648 58.172 56.400 0.207 0.000 0.810 43 E CB -0.042 29.755 29.700 0.161 0.000 0.742 43 E HN 0.560 nan 8.360 nan 0.000 0.466 44 Q N -0.770 119.027 119.800 -0.005 0.000 2.155 44 Q HA 0.376 4.665 4.340 -0.085 0.000 0.220 44 Q C 0.001 175.644 176.000 -0.594 0.000 0.819 44 Q CA 0.458 56.209 55.803 -0.087 0.000 1.032 44 Q CB 1.584 30.280 28.738 -0.069 0.000 1.151 44 Q HN 0.219 nan 8.270 nan 0.000 0.487 45 G N -0.757 107.375 108.800 -1.114 0.000 2.333 45 G HA2 0.230 4.139 3.960 -0.085 0.000 0.288 45 G HA3 0.230 4.139 3.960 -0.085 0.000 0.288 45 G C -1.794 172.592 174.900 -0.858 0.000 1.286 45 G CA -0.594 43.652 45.100 -1.423 0.000 0.865 45 G HN -0.104 nan 8.290 nan 0.000 0.506 46 V N 1.743 121.311 119.914 -0.577 0.000 2.357 46 V HA 0.655 4.724 4.120 -0.085 0.000 0.281 46 V C 1.265 177.230 176.094 -0.216 0.000 1.015 46 V CA 0.963 63.080 62.300 -0.304 0.000 0.827 46 V CB 0.168 31.866 31.823 -0.207 0.000 1.018 46 V HN 2.592 nan 8.190 nan 0.000 0.432 47 G N 4.778 113.482 108.800 -0.161 0.000 2.629 47 G HA2 -0.275 3.634 3.960 -0.085 0.000 0.313 47 G HA3 -0.275 3.634 3.960 -0.085 0.000 0.313 47 G C 0.667 175.480 174.900 -0.145 0.000 1.217 47 G CA 0.719 45.748 45.100 -0.118 0.000 0.994 47 G HN 0.581 nan 8.290 nan 0.000 0.549 48 E N 0.753 120.880 120.200 -0.122 0.000 2.479 48 E HA 0.198 4.497 4.350 -0.085 0.000 0.193 48 E C 1.076 177.589 176.600 -0.146 0.000 1.049 48 E CA 0.003 56.332 56.400 -0.118 0.000 0.870 48 E CB 0.064 29.715 29.700 -0.082 0.000 0.944 48 E HN 0.478 nan 8.360 nan 0.000 0.492 49 L N 2.090 123.205 121.223 -0.181 0.000 2.369 49 L HA 0.135 4.424 4.340 -0.085 0.000 0.279 49 L C 0.838 177.521 176.870 -0.313 0.000 1.108 49 L CA -0.039 54.682 54.840 -0.198 0.000 0.852 49 L CB 0.389 42.341 42.059 -0.178 0.000 1.169 49 L HN -0.045 nan 8.230 nan 0.000 0.452 50 T N -0.730 113.686 114.554 -0.230 0.000 2.831 50 T HA 0.552 4.851 4.350 -0.085 0.000 0.287 50 T C 0.902 175.590 174.700 -0.020 0.000 1.070 50 T CA -0.139 61.806 62.100 -0.258 0.000 1.010 50 T CB 1.685 70.455 68.868 -0.163 0.000 1.264 50 T HN 0.383 nan 8.240 nan 0.000 0.532 51 A N 0.359 123.270 122.820 0.151 0.000 2.125 51 A HA 0.112 4.381 4.320 -0.085 0.000 0.219 51 A C 2.260 179.912 177.584 0.114 0.000 1.156 51 A CA 1.654 53.840 52.037 0.249 0.000 0.671 51 A CB -1.250 17.921 19.000 0.284 0.000 0.794 51 A HN 0.730 nan 8.150 nan 0.000 0.459 52 S N -0.494 115.239 115.700 0.055 0.000 2.501 52 S HA 0.023 4.442 4.470 -0.085 0.000 0.220 52 S C 0.731 175.339 174.600 0.014 0.000 0.997 52 S CA 0.304 58.520 58.200 0.028 0.000 0.919 52 S CB -0.073 63.132 63.200 0.007 0.000 0.778 52 S HN 0.596 nan 8.310 nan 0.000 0.523 53 T N 4.872 119.428 114.554 0.003 0.000 2.817 53 T HA 0.185 4.484 4.350 -0.085 0.000 0.295 53 T C -2.588 172.113 174.700 0.002 0.000 0.958 53 T CA -0.889 61.201 62.100 -0.017 0.000 1.157 53 T CB 0.609 69.451 68.868 -0.044 0.000 0.898 53 T HN 0.072 nan 8.240 nan 0.000 0.536 54 P HA 0.105 nan 4.420 nan 0.000 0.268 54 P C -0.177 177.124 177.300 0.001 0.000 1.205 54 P CA -0.633 62.472 63.100 0.008 0.000 0.771 54 P CB 0.419 32.118 31.700 -0.001 0.000 0.858 55 L N 4.338 125.595 121.223 0.058 0.000 2.382 55 L HA 0.131 4.421 4.340 -0.085 0.000 0.259 55 L C -0.343 176.615 176.870 0.148 0.000 1.291 55 L CA 0.941 55.853 54.840 0.120 0.000 1.176 55 L CB -1.147 41.046 42.059 0.223 0.000 1.373 55 L HN 0.244 nan 8.230 nan 0.000 0.426 56 Q N 1.298 121.047 119.800 -0.084 0.000 2.345 56 Q HA 0.125 4.414 4.340 -0.085 0.000 0.275 56 Q C 0.358 176.143 176.000 -0.360 0.000 1.063 56 Q CA -0.390 55.370 55.803 -0.072 0.000 0.819 56 Q CB 1.906 30.628 28.738 -0.027 0.000 1.356 56 Q HN 0.523 nan 8.270 nan 0.000 0.418 57 E N 1.520 121.546 120.200 -0.291 0.000 2.110 57 E HA -0.260 4.040 4.350 -0.085 0.000 0.193 57 E C 1.251 177.723 176.600 -0.214 0.000 0.988 57 E CA 2.045 58.230 56.400 -0.358 0.000 0.804 57 E CB 0.449 30.139 29.700 -0.016 0.000 0.745 57 E HN 0.645 nan 8.360 nan 0.000 0.458 58 Q N -0.128 119.601 119.800 -0.118 0.000 2.123 58 Q HA -0.028 4.261 4.340 -0.085 0.000 0.199 58 Q C 2.046 177.989 176.000 -0.094 0.000 0.966 58 Q CA 1.390 57.144 55.803 -0.081 0.000 0.845 58 Q CB -0.233 28.479 28.738 -0.043 0.000 0.907 58 Q HN 0.211 nan 8.270 nan 0.000 0.439 59 A N 1.405 124.157 122.820 -0.114 0.000 1.872 59 A HA -0.058 4.211 4.320 -0.085 0.000 0.214 59 A C 2.162 179.667 177.584 -0.133 0.000 1.187 59 A CA 1.220 53.195 52.037 -0.104 0.000 0.614 59 A CB -0.644 18.302 19.000 -0.091 0.000 0.826 59 A HN 0.393 nan 8.150 nan 0.000 0.442 60 I N 0.075 120.520 120.570 -0.207 0.000 2.127 60 I HA -0.315 3.804 4.170 -0.085 0.000 0.241 60 I C 2.987 179.010 176.117 -0.157 0.000 1.075 60 I CA 1.202 62.371 61.300 -0.219 0.000 1.334 60 I CB -0.433 37.349 38.000 -0.363 0.000 1.040 60 I HN 0.345 nan 8.210 nan 0.000 0.405 61 A N 0.328 123.062 122.820 -0.144 0.000 1.948 61 A HA -0.329 3.940 4.320 -0.085 0.000 0.220 61 A C 2.014 179.567 177.584 -0.051 0.000 1.177 61 A CA 2.521 54.511 52.037 -0.078 0.000 0.636 61 A CB -0.737 18.226 19.000 -0.061 0.000 0.815 61 A HN 0.485 nan 8.150 nan 0.000 0.449 62 D N -0.529 119.835 120.400 -0.060 0.000 2.123 62 D HA 0.038 4.627 4.640 -0.085 0.000 0.200 62 D C 2.080 178.354 176.300 -0.044 0.000 0.976 62 D CA 1.520 55.494 54.000 -0.044 0.000 0.831 62 D CB -0.276 40.496 40.800 -0.046 0.000 0.974 62 D HN 0.316 nan 8.370 nan 0.000 0.469 63 A N 0.226 123.008 122.820 -0.063 0.000 1.933 63 A HA 0.018 4.288 4.320 -0.085 0.000 0.218 63 A C 1.469 179.020 177.584 -0.055 0.000 1.175 63 A CA 0.624 52.621 52.037 -0.066 0.000 0.628 63 A CB -0.593 18.353 19.000 -0.090 0.000 0.814 63 A HN 0.303 nan 8.150 nan 0.000 0.444 69 R N 2.477 123.086 120.500 0.181 0.000 2.828 69 R HA 0.995 5.284 4.340 -0.085 0.000 0.264 69 R C -1.752 174.611 176.300 0.106 0.000 1.022 69 R CA -0.950 55.217 56.100 0.111 0.000 1.021 69 R CB 1.812 32.159 30.300 0.079 0.000 1.163 69 R HN 0.493 nan 8.270 nan 0.000 0.494 70 L N 1.205 122.482 121.223 0.089 0.000 2.365 70 L HA 0.642 4.932 4.340 -0.085 0.000 0.273 70 L C -0.051 176.892 176.870 0.122 0.000 1.000 70 L CA -1.036 53.873 54.840 0.115 0.000 0.819 70 L CB 1.992 44.117 42.059 0.110 0.000 1.284 70 L HN 0.608 nan 8.230 nan 0.000 0.418 71 R N 1.069 121.643 120.500 0.123 0.000 2.803 71 R HA 0.706 4.995 4.340 -0.085 0.000 0.276 71 R C -0.747 175.531 176.300 -0.036 0.000 0.978 71 R CA -0.687 55.439 56.100 0.044 0.000 0.939 71 R CB 2.500 32.817 30.300 0.027 0.000 1.179 71 R HN 0.798 nan 8.270 nan 0.000 0.472 72 S N -0.472 115.104 115.700 -0.208 0.000 2.677 72 S HA 0.912 5.331 4.470 -0.085 0.000 0.304 72 S C -0.154 174.037 174.600 -0.682 0.000 1.108 72 S CA -0.743 57.110 58.200 -0.578 0.000 0.944 72 S CB 2.450 65.250 63.200 -0.665 0.000 1.127 72 S HN 0.788 nan 8.310 nan 0.000 0.511 73 G N -0.243 107.871 108.800 -1.142 0.000 2.645 73 G HA2 0.653 4.562 3.960 -0.085 0.000 0.292 73 G HA3 0.653 4.562 3.960 -0.085 0.000 0.292 73 G C -1.776 172.629 174.900 -0.825 0.000 1.415 73 G CA -0.927 43.548 45.100 -1.042 0.000 0.785 73 G HN 0.715 nan 8.290 nan 0.000 0.483 74 M N 0.151 119.615 119.600 -0.227 0.000 2.531 74 M HA 0.501 4.930 4.480 -0.085 0.000 0.286 74 M C -0.349 176.091 176.300 0.234 0.000 1.232 74 M CA -0.791 54.523 55.300 0.023 0.000 0.877 74 M CB 3.333 35.908 32.600 -0.041 0.000 1.726 74 M HN 0.872 nan 8.290 nan 0.000 0.463 75 K N -0.411 120.111 120.400 0.204 0.000 2.007 75 K HA 0.707 4.976 4.320 -0.085 0.000 0.251 75 K C -1.322 175.314 176.600 0.061 0.000 0.799 75 K CA -0.786 55.576 56.287 0.125 0.000 0.656 75 K CB 1.646 34.193 32.500 0.078 0.000 1.646 75 K HN 0.477 nan 8.250 nan 0.000 0.479 76 T N 0.211 114.781 114.554 0.027 0.000 2.879 76 T HA 0.709 5.008 4.350 -0.085 0.000 0.290 76 T C -1.686 173.015 174.700 0.001 0.000 0.993 76 T CA -0.514 61.594 62.100 0.014 0.000 0.975 76 T CB 1.433 70.306 68.868 0.007 0.000 0.981 76 T HN 0.699 nan 8.240 nan 0.000 0.439 77 A N 3.386 126.210 122.820 0.006 0.000 2.486 77 A HA 0.710 4.980 4.320 -0.085 0.000 0.300 77 A C -0.052 177.534 177.584 0.002 0.000 1.048 77 A CA -0.972 51.064 52.037 -0.001 0.000 0.696 77 A CB 0.676 19.675 19.000 -0.002 0.000 1.278 77 A HN 0.781 nan 8.150 nan 0.000 0.405 78 N N 0.875 119.575 118.700 -0.001 0.000 2.716 78 N HA -0.239 4.450 4.740 -0.085 0.000 0.250 78 N C 1.123 176.634 175.510 0.002 0.000 1.033 78 N CA 2.708 55.758 53.050 -0.000 0.000 0.727 78 N CB -1.484 37.003 38.487 0.000 0.000 0.950 78 N HN 2.332 nan 8.380 nan 0.000 0.541 79 G N -1.731 107.071 108.800 0.002 0.000 2.396 79 G HA2 -0.417 3.492 3.960 -0.085 0.000 0.242 79 G HA3 -0.417 3.492 3.960 -0.085 0.000 0.242 79 G C 0.187 175.091 174.900 0.006 0.000 1.069 79 G CA 0.712 45.813 45.100 0.003 0.000 0.633 79 G HN 0.791 nan 8.290 nan 0.000 0.517 80 N N -0.417 118.288 118.700 0.008 0.000 2.478 80 N HA 0.533 5.222 4.740 -0.085 0.000 0.275 80 N C 0.241 175.761 175.510 0.016 0.000 1.221 80 N CA 0.032 53.089 53.050 0.011 0.000 0.979 80 N CB 1.388 39.882 38.487 0.011 0.000 1.202 80 N HN 0.345 nan 8.380 nan 0.000 0.564 81 V N 2.291 122.214 119.914 0.016 0.000 2.387 81 V HA 0.211 4.280 4.120 -0.085 0.000 0.260 81 V C 0.245 176.354 176.094 0.026 0.000 1.054 81 V CA -0.501 61.811 62.300 0.020 0.000 0.967 81 V CB -0.244 31.585 31.823 0.011 0.000 1.036 81 V HN 0.461 nan 8.190 nan 0.000 0.481 82 V N 3.370 123.309 119.914 0.042 0.000 2.850 82 V HA 0.719 4.788 4.120 -0.085 0.000 0.315 82 V C -0.044 176.092 176.094 0.069 0.000 1.064 82 V CA -1.177 61.157 62.300 0.056 0.000 0.979 82 V CB 1.762 33.626 31.823 0.068 0.000 1.039 82 V HN 0.757 nan 8.190 nan 0.000 0.452 83 R N 1.761 122.291 120.500 0.050 0.000 2.598 83 R HA 0.812 5.101 4.340 -0.085 0.000 0.279 83 R C -0.875 175.470 176.300 0.075 0.000 0.984 83 R CA -0.258 55.820 56.100 -0.036 0.000 0.999 83 R CB 1.716 31.939 30.300 -0.129 0.000 1.114 83 R HN 0.870 nan 8.270 nan 0.000 0.493 84 F N -0.961 118.850 119.950 -0.232 0.000 2.662 84 F HA 0.677 5.151 4.527 -0.088 0.000 0.312 84 F C -1.675 173.892 175.800 -0.389 0.000 1.113 84 F CA -1.464 56.449 58.000 -0.145 0.000 0.951 84 F CB 1.153 40.129 39.000 -0.040 0.000 1.344 84 F HN 0.227 nan 8.300 nan 0.000 0.462 85 F N 0.464 120.491 119.950 0.128 0.000 2.563 85 F HA 0.566 5.043 4.527 -0.082 0.000 0.316 85 F C -0.522 175.381 175.800 0.170 0.000 1.076 85 F CA -0.760 57.251 58.000 0.018 0.000 0.921 85 F CB 2.356 41.358 39.000 0.003 0.000 1.209 85 F HN 0.500 nan 8.300 nan 0.000 0.462 86 E N 1.385 121.751 120.200 0.276 0.000 2.171 86 E HA 0.545 4.844 4.350 -0.085 0.000 0.271 86 E C -1.339 175.353 176.600 0.154 0.000 0.916 86 E CA -0.859 55.675 56.400 0.223 0.000 0.774 86 E CB 2.548 32.371 29.700 0.204 0.000 1.128 86 E HN 0.246 nan 8.360 nan 0.000 0.403 87 V N 4.857 124.826 119.914 0.092 0.000 2.383 87 V HA 0.251 4.320 4.120 -0.085 0.000 0.275 87 V C -0.030 176.116 176.094 0.086 0.000 1.036 87 V CA -0.495 61.820 62.300 0.026 0.000 0.889 87 V CB 0.843 32.568 31.823 -0.163 0.000 0.985 87 V HN 0.645 nan 8.190 nan 0.000 0.459 88 M N 4.801 124.489 119.600 0.147 0.000 2.363 88 M HA 0.535 4.965 4.480 -0.085 0.000 0.343 88 M C -0.360 176.088 176.300 0.247 0.000 1.165 88 M CA -0.460 54.938 55.300 0.163 0.000 1.046 88 M CB 1.469 34.139 32.600 0.116 0.000 1.648 88 M HN 0.422 nan 8.290 nan 0.000 0.452 89 K N 1.277 121.790 120.400 0.189 0.000 2.559 89 K HA 0.520 4.789 4.320 -0.085 0.000 0.249 89 K C 0.343 176.981 176.600 0.063 0.000 0.958 89 K CA 0.115 56.471 56.287 0.115 0.000 0.901 89 K CB 1.701 34.255 32.500 0.090 0.000 1.124 89 K HN 0.946 nan 8.250 nan 0.000 0.437 90 G N 3.656 112.481 108.800 0.041 0.000 2.583 90 G HA2 -0.397 3.513 3.960 -0.085 0.000 0.292 90 G HA3 -0.397 3.513 3.960 -0.085 0.000 0.292 90 G C 0.522 175.445 174.900 0.038 0.000 1.203 90 G CA 0.689 45.807 45.100 0.029 0.000 0.987 90 G HN 0.761 nan 8.290 nan 0.000 0.554 91 D N 1.289 121.708 120.400 0.031 0.000 2.350 91 D HA 0.017 4.606 4.640 -0.085 0.000 0.216 91 D C 0.758 177.083 176.300 0.041 0.000 0.968 91 D CA 1.292 55.311 54.000 0.032 0.000 0.894 91 D CB -0.284 40.530 40.800 0.024 0.000 0.909 91 D HN 0.402 nan 8.370 nan 0.000 0.520 92 N N -0.106 118.625 118.700 0.051 0.000 2.319 92 N HA 0.267 4.956 4.740 -0.085 0.000 0.305 92 N C -0.983 174.573 175.510 0.076 0.000 1.103 92 N CA -0.731 52.353 53.050 0.057 0.000 0.815 92 N CB 2.712 41.229 38.487 0.050 0.000 1.288 92 N HN -0.173 nan 8.380 nan 0.000 0.493 93 V N 1.713 121.670 119.914 0.072 0.000 2.439 93 V HA 0.165 4.234 4.120 -0.085 0.000 0.271 93 V C 1.253 177.396 176.094 0.083 0.000 1.040 93 V CA 0.146 62.495 62.300 0.083 0.000 1.002 93 V CB 0.498 32.367 31.823 0.077 0.000 1.000 93 V HN 0.883 nan 8.190 nan 0.000 0.477 94 A N 5.420 128.298 122.820 0.098 0.000 2.063 94 A HA 0.471 4.740 4.320 -0.085 0.000 0.211 94 A C 0.665 178.275 177.584 0.044 0.000 1.177 94 A CA 0.442 52.538 52.037 0.100 0.000 0.759 94 A CB 0.251 19.371 19.000 0.201 0.000 0.857 94 A HN 0.684 nan 8.150 nan 0.000 0.468 95 M N -0.407 119.208 119.600 0.025 0.000 2.471 95 M HA 0.441 4.870 4.480 -0.085 0.000 0.284 95 M C -2.413 173.924 176.300 0.061 0.000 1.203 95 M CA -0.380 54.927 55.300 0.013 0.000 0.915 95 M CB 2.313 34.869 32.600 -0.074 0.000 1.734 95 M HN -0.131 nan 8.290 nan 0.000 0.485 96 V N 4.944 124.908 119.914 0.083 0.000 2.531 96 V HA 0.567 4.637 4.120 -0.085 0.000 0.301 96 V C -0.667 175.515 176.094 0.146 0.000 1.034 96 V CA -0.541 61.839 62.300 0.134 0.000 0.865 96 V CB 1.877 33.740 31.823 0.067 0.000 0.995 96 V HN 0.685 nan 8.190 nan 0.000 0.424 97 I N 4.726 125.431 120.570 0.225 0.000 2.382 97 I HA 0.468 4.587 4.170 -0.085 0.000 0.286 97 I C -0.269 176.023 176.117 0.291 0.000 1.002 97 I CA -0.401 61.036 61.300 0.228 0.000 1.135 97 I CB 1.421 39.543 38.000 0.203 0.000 1.288 97 I HN 0.564 nan 8.210 nan 0.000 0.448 98 N N 3.960 122.788 118.700 0.215 0.000 2.430 98 N HA 0.663 5.352 4.740 -0.085 0.000 0.298 98 N C -0.293 175.326 175.510 0.181 0.000 1.130 98 N CA -0.303 52.866 53.050 0.198 0.000 0.894 98 N CB 2.754 41.306 38.487 0.108 0.000 1.209 98 N HN 0.780 nan 8.380 nan 0.000 0.503 99 G N -0.118 108.782 108.800 0.167 0.000 2.605 99 G HA2 0.321 4.230 3.960 -0.085 0.000 0.296 99 G HA3 0.321 4.230 3.960 -0.085 0.000 0.296 99 G C -0.952 174.005 174.900 0.094 0.000 1.304 99 G CA -0.206 44.974 45.100 0.134 0.000 0.941 99 G HN 0.362 nan 8.290 nan 0.000 0.475 103 T N -1.358 113.239 114.554 0.071 0.000 2.926 103 T HA 0.729 5.028 4.350 -0.085 0.000 0.289 103 T C 0.224 174.986 174.700 0.104 0.000 1.054 103 T CA -0.872 61.274 62.100 0.076 0.000 1.015 103 T CB 2.044 70.953 68.868 0.069 0.000 1.167 103 T HN 0.126 nan 8.240 nan 0.000 0.526 104 I N 2.520 123.161 120.570 0.118 0.000 2.618 104 I HA 0.103 4.223 4.170 -0.085 0.000 0.284 104 I C 1.290 177.530 176.117 0.204 0.000 1.146 104 I CA 0.050 61.450 61.300 0.166 0.000 1.425 104 I CB 1.090 39.190 38.000 0.167 0.000 1.383 104 I HN 0.983 nan 8.210 nan 0.000 0.562 105 S N 5.749 121.550 115.700 0.169 0.000 2.549 105 S HA 0.249 4.668 4.470 -0.085 0.000 0.225 105 S C 0.478 175.093 174.600 0.025 0.000 1.039 105 S CA -0.498 57.753 58.200 0.086 0.000 0.942 105 S CB 0.570 63.795 63.200 0.041 0.000 0.881 105 S HN 0.738 nan 8.310 nan 0.000 0.503 106 R N 0.173 120.750 120.500 0.128 0.000 2.561 106 R HA 0.601 4.890 4.340 -0.085 0.000 0.266 106 R C -2.347 174.078 176.300 0.207 0.000 1.091 106 R CA -0.578 55.589 56.100 0.112 0.000 0.927 106 R CB 1.199 31.515 30.300 0.026 0.000 1.240 106 R HN 0.314 nan 8.270 nan 0.000 0.449 107 I N 3.124 123.854 120.570 0.267 0.000 2.499 107 I HA 0.314 4.433 4.170 -0.085 0.000 0.288 107 I C -1.146 175.068 176.117 0.162 0.000 1.048 107 I CA -0.976 60.453 61.300 0.216 0.000 1.062 107 I CB 2.279 40.421 38.000 0.237 0.000 1.238 107 I HN 0.482 nan 8.210 nan 0.000 0.426 108 D N 5.790 126.253 120.400 0.104 0.000 2.256 108 D HA 0.386 4.975 4.640 -0.085 0.000 0.240 108 D C -0.481 175.861 176.300 0.069 0.000 1.062 108 D CA -0.189 53.859 54.000 0.080 0.000 0.832 108 D CB 2.554 43.383 40.800 0.049 0.000 1.135 108 D HN 0.021 nan 8.370 nan 0.000 0.484 109 V N 3.489 123.447 119.914 0.073 0.000 2.370 109 V HA 0.145 4.215 4.120 -0.085 0.000 0.279 109 V C 0.625 176.752 176.094 0.055 0.000 1.029 109 V CA -0.396 61.940 62.300 0.059 0.000 0.870 109 V CB 1.425 33.288 31.823 0.065 0.000 0.984 109 V HN 0.443 nan 8.190 nan 0.000 0.451 110 L N 2.593 123.846 121.223 0.049 0.000 2.638 110 L HA 0.351 4.640 4.340 -0.085 0.000 0.232 110 L C 0.752 177.652 176.870 0.049 0.000 1.099 110 L CA 0.492 55.358 54.840 0.045 0.000 0.883 110 L CB 0.022 42.107 42.059 0.044 0.000 1.136 110 L HN 0.560 nan 8.230 nan 0.000 0.492 111 D N -0.644 119.794 120.400 0.063 0.000 2.316 111 D HA 0.065 4.654 4.640 -0.085 0.000 0.245 111 D C 1.325 177.662 176.300 0.062 0.000 1.171 111 D CA 0.221 54.268 54.000 0.078 0.000 0.856 111 D CB 1.342 42.217 40.800 0.125 0.000 1.090 111 D HN 0.112 nan 8.370 nan 0.000 0.476 112 S N 2.335 118.063 115.700 0.047 0.000 2.547 112 S HA -0.125 4.294 4.470 -0.085 0.000 0.235 112 S C 0.985 175.607 174.600 0.036 0.000 0.980 112 S CA 0.412 58.632 58.200 0.033 0.000 0.941 112 S CB 0.111 63.325 63.200 0.022 0.000 0.763 112 S HN 0.466 nan 8.310 nan 0.000 0.532 113 D N 1.225 121.655 120.400 0.050 0.000 2.347 113 D HA 0.199 4.788 4.640 -0.085 0.000 0.213 113 D C 0.220 176.554 176.300 0.058 0.000 0.985 113 D CA 0.502 54.532 54.000 0.049 0.000 0.879 113 D CB 0.149 40.982 40.800 0.054 0.000 0.919 113 D HN 0.503 nan 8.370 nan 0.000 0.526 114 I N 3.251 123.859 120.570 0.063 0.000 2.428 114 I HA 0.206 4.326 4.170 -0.085 0.000 0.279 114 I C -2.307 173.838 176.117 0.048 0.000 1.040 114 I CA -1.772 59.562 61.300 0.058 0.000 1.171 114 I CB 1.931 39.968 38.000 0.062 0.000 1.312 114 I HN -0.294 nan 8.210 nan 0.000 0.470 115 P HA 0.366 nan 4.420 nan 0.000 0.281 115 P C -0.573 176.764 177.300 0.060 0.000 1.281 115 P CA -0.434 62.690 63.100 0.040 0.000 0.811 115 P CB 1.380 33.095 31.700 0.025 0.000 1.154 116 A N 0.845 123.717 122.820 0.088 0.000 2.302 116 A HA 0.247 4.516 4.320 -0.085 0.000 0.285 116 A C 1.121 178.756 177.584 0.086 0.000 1.105 116 A CA -0.276 51.836 52.037 0.126 0.000 0.816 116 A CB -0.247 18.901 19.000 0.247 0.000 1.067 116 A HN 0.636 nan 8.150 nan 0.000 0.489 117 D N 0.705 121.151 120.400 0.077 0.000 2.384 117 D HA -0.165 4.424 4.640 -0.085 0.000 0.222 117 D C 1.288 177.624 176.300 0.060 0.000 0.976 117 D CA 1.648 55.681 54.000 0.054 0.000 0.915 117 D CB -0.954 39.870 40.800 0.040 0.000 0.896 117 D HN 0.521 nan 8.370 nan 0.000 0.523 118 T N -4.536 110.072 114.554 0.091 0.000 3.118 118 T HA 0.321 4.621 4.350 -0.085 0.000 0.260 118 T C 1.852 176.577 174.700 0.042 0.000 1.139 118 T CA 0.487 62.637 62.100 0.083 0.000 1.085 118 T CB -0.191 68.769 68.868 0.154 0.000 0.934 118 T HN 0.400 nan 8.240 nan 0.000 0.518 119 G N 0.694 109.513 108.800 0.031 0.000 2.199 119 G HA2 -0.260 3.649 3.960 -0.085 0.000 0.254 119 G HA3 -0.260 3.649 3.960 -0.085 0.000 0.254 119 G C 0.131 175.017 174.900 -0.023 0.000 0.982 119 G CA -0.038 45.065 45.100 0.004 0.000 0.632 119 G HN 0.697 nan 8.290 nan 0.000 0.529 120 V N 1.836 121.725 119.914 -0.041 0.000 2.637 120 V HA 0.511 4.580 4.120 -0.085 0.000 0.296 120 V C 0.666 176.698 176.094 -0.102 0.000 1.046 120 V CA 1.093 63.300 62.300 -0.156 0.000 1.066 120 V CB 1.171 32.738 31.823 -0.426 0.000 0.968 120 V HN 0.812 nan 8.190 nan 0.000 0.483 121 K N 4.075 124.406 120.400 -0.114 0.000 2.480 121 K HA 0.625 4.894 4.320 -0.085 0.000 0.258 121 K C -1.014 175.541 176.600 -0.074 0.000 0.990 121 K CA -1.116 55.137 56.287 -0.058 0.000 0.857 121 K CB 1.426 33.912 32.500 -0.024 0.000 1.384 121 K HN 0.222 nan 8.250 nan 0.000 0.446 122 I N 1.748 122.297 120.570 -0.036 0.000 2.828 122 I HA 0.032 4.151 4.170 -0.085 0.000 0.292 122 I C 1.274 177.380 176.117 -0.019 0.000 1.206 122 I CA 1.845 63.127 61.300 -0.030 0.000 1.420 122 I CB -0.557 37.442 38.000 -0.001 0.000 1.368 122 I HN 1.135 nan 8.210 nan 0.000 0.556 123 G N 4.664 113.456 108.800 -0.014 0.000 2.231 123 G HA2 -0.200 3.709 3.960 -0.085 0.000 0.206 123 G HA3 -0.200 3.709 3.960 -0.085 0.000 0.206 123 G C 0.466 175.389 174.900 0.039 0.000 0.996 123 G CA -0.153 44.957 45.100 0.018 0.000 0.645 123 G HN 0.544 nan 8.290 nan 0.000 0.498 124 T N 4.188 118.747 114.554 0.009 0.000 2.870 124 T HA 0.481 4.780 4.350 -0.085 0.000 0.300 124 T C -2.185 172.622 174.700 0.178 0.000 0.989 124 T CA -0.191 61.931 62.100 0.036 0.000 1.139 124 T CB 1.635 70.468 68.868 -0.059 0.000 0.920 124 T HN 0.146 nan 8.240 nan 0.000 0.537 125 P HA 0.176 nan 4.420 nan 0.000 0.275 125 P C 0.501 178.033 177.300 0.387 0.000 1.228 125 P CA -0.611 62.669 63.100 0.300 0.000 0.786 125 P CB 0.450 32.262 31.700 0.187 0.000 0.927 126 F N 2.654 122.759 119.950 0.258 0.000 2.161 126 F HA -0.260 4.216 4.527 -0.085 0.000 0.300 126 F C 2.075 177.885 175.800 0.017 0.000 1.089 126 F CA 2.462 60.437 58.000 -0.041 0.000 1.282 126 F CB -0.465 38.327 39.000 -0.347 0.000 1.010 126 F HN 0.292 nan 8.300 nan 0.000 0.485 127 S N -1.118 114.689 115.700 0.179 0.000 2.474 127 S HA -0.160 4.259 4.470 -0.085 0.000 0.235 127 S C 1.495 176.077 174.600 -0.030 0.000 0.997 127 S CA 1.210 59.453 58.200 0.073 0.000 0.949 127 S CB -0.540 62.729 63.200 0.115 0.000 0.766 127 S HN 0.398 nan 8.310 nan 0.000 0.517 128 D N 1.232 121.614 120.400 -0.031 0.000 2.277 128 D HA 0.173 4.762 4.640 -0.085 0.000 0.208 128 D C 1.559 177.755 176.300 -0.173 0.000 0.962 128 D CA 0.721 54.681 54.000 -0.067 0.000 0.865 128 D CB 0.010 40.792 40.800 -0.030 0.000 0.939 128 D HN 0.439 nan 8.370 nan 0.000 0.510 129 L N -2.014 119.019 121.223 -0.316 0.000 2.653 129 L HA 0.189 4.478 4.340 -0.085 0.000 0.230 129 L C -0.399 175.943 176.870 -0.881 0.000 1.055 129 L CA 0.064 54.528 54.840 -0.626 0.000 0.880 129 L CB 0.572 42.143 42.059 -0.814 0.000 1.195 129 L HN -0.133 nan 8.230 nan 0.000 0.492 130 Y N -1.376 118.657 120.300 -0.445 0.000 2.442 130 Y HA 0.273 4.770 4.550 -0.087 0.000 0.344 130 Y C 0.923 176.659 175.900 -0.273 0.000 0.976 130 Y CA -0.555 57.272 58.100 -0.456 0.000 1.040 130 Y CB 1.952 39.884 38.460 -0.879 0.000 1.228 130 Y HN -0.277 nan 8.280 nan 0.000 0.451 131 S N 1.839 117.555 115.700 0.027 0.000 2.425 131 S HA 0.095 4.514 4.470 -0.085 0.000 0.225 131 S C 0.149 174.818 174.600 0.115 0.000 1.024 131 S CA 0.647 58.879 58.200 0.053 0.000 0.951 131 S CB -0.065 63.160 63.200 0.042 0.000 0.796 131 S HN 0.644 nan 8.310 nan 0.000 0.498 132 K N -1.258 119.232 120.400 0.151 0.000 2.555 132 K HA 0.653 4.922 4.320 -0.085 0.000 0.279 132 K C 0.299 177.025 176.600 0.209 0.000 0.986 132 K CA -0.189 56.207 56.287 0.181 0.000 0.880 132 K CB 0.989 33.567 32.500 0.129 0.000 1.474 132 K HN -0.086 nan 8.250 nan 0.000 0.433 133 A N 0.878 123.808 122.820 0.183 0.000 2.021 133 A HA 0.058 4.327 4.320 -0.085 0.000 0.216 133 A C 0.427 178.056 177.584 0.075 0.000 1.163 133 A CA 0.298 52.404 52.037 0.116 0.000 0.676 133 A CB -0.421 18.565 19.000 -0.022 0.000 0.818 133 A HN 0.539 nan 8.150 nan 0.000 0.453 134 F N 1.355 121.288 119.950 -0.028 0.000 2.593 134 F HA 0.338 4.816 4.527 -0.082 0.000 0.393 134 F C 1.435 177.221 175.800 -0.024 0.000 1.037 134 F CA 0.961 58.942 58.000 -0.031 0.000 1.195 134 F CB -0.175 38.811 39.000 -0.024 0.000 1.034 134 F HN 0.491 nan 8.300 nan 0.000 0.552 135 G N 4.777 113.178 108.800 -0.664 0.000 2.900 135 G HA2 -0.406 3.503 3.960 -0.085 0.000 0.223 135 G HA3 -0.406 3.503 3.960 -0.085 0.000 0.223 135 G C 1.330 176.058 174.900 -0.287 0.000 1.293 135 G CA 0.331 45.053 45.100 -0.630 0.000 0.792 135 G HN 0.601 nan 8.290 nan 0.000 0.527 136 N N 0.750 119.328 118.700 -0.203 0.000 2.244 136 N HA -0.006 4.684 4.740 -0.085 0.000 0.183 136 N C 0.732 176.140 175.510 -0.171 0.000 1.016 136 N CA 1.679 54.633 53.050 -0.160 0.000 0.866 136 N CB -0.174 38.197 38.487 -0.193 0.000 0.980 136 N HN 0.625 nan 8.380 nan 0.000 0.430 137 c N 0.364 118.875 118.600 -0.148 0.000 2.707 137 c HA 0.598 5.117 4.570 -0.085 0.000 0.313 137 c C -0.211 173.855 174.090 -0.040 0.000 1.209 137 c CA -0.933 55.343 56.329 -0.088 0.000 1.635 137 c CB 1.896 44.355 42.510 -0.086 0.000 2.206 137 c HN 0.392 nan 8.230 nan 0.000 0.485 138 Q N 0.196 119.996 119.800 0.000 0.000 2.534 138 Q HA 0.589 4.878 4.340 -0.085 0.000 0.290 138 Q C -1.789 174.246 176.000 0.059 0.000 0.991 138 Q CA -0.932 54.882 55.803 0.019 0.000 0.783 138 Q CB 1.278 30.021 28.738 0.009 0.000 1.470 138 Q HN 0.505 nan 8.270 nan 0.000 0.406 139 K N 0.893 121.337 120.400 0.073 0.000 2.401 139 K HA 0.463 4.732 4.320 -0.085 0.000 0.278 139 K C -0.275 176.386 176.600 0.101 0.000 1.018 139 K CA 0.386 56.745 56.287 0.119 0.000 0.981 139 K CB 0.892 33.473 32.500 0.136 0.000 0.933 139 K HN 0.603 nan 8.250 nan 0.000 0.477 140 A N 2.572 125.468 122.820 0.126 0.000 2.332 140 A HA 0.119 4.388 4.320 -0.085 0.000 0.258 140 A C -0.159 177.462 177.584 0.063 0.000 1.087 140 A CA -0.323 51.770 52.037 0.094 0.000 0.802 140 A CB 0.335 19.404 19.000 0.116 0.000 1.042 140 A HN 0.711 nan 8.150 nan 0.000 0.489 141 D N -0.890 119.531 120.400 0.036 0.000 2.277 141 D HA 0.603 5.192 4.640 -0.085 0.000 0.250 141 D C 0.422 176.725 176.300 0.005 0.000 1.032 141 D CA 1.335 55.344 54.000 0.016 0.000 0.947 141 D CB 1.705 42.506 40.800 0.003 0.000 1.159 141 D HN 1.220 nan 8.370 nan 0.000 0.460 146 R N 1.293 121.824 120.500 0.051 0.000 2.507 146 R HA 0.570 4.859 4.340 -0.085 0.000 0.298 146 R C -0.032 176.511 176.300 0.405 0.000 0.999 146 R CA 0.146 56.328 56.100 0.137 0.000 1.082 146 R CB 0.725 30.957 30.300 -0.114 0.000 1.246 146 R HN 0.467 nan 8.270 nan 0.000 0.553 147 A N 0.461 123.465 122.820 0.307 0.000 2.295 147 A HA 0.609 4.878 4.320 -0.085 0.000 0.318 147 A C -0.194 177.643 177.584 0.422 0.000 1.134 147 A CA -0.403 51.870 52.037 0.393 0.000 0.827 147 A CB 1.335 20.476 19.000 0.236 0.000 1.136 147 A HN -0.004 nan 8.150 nan 0.000 0.493 148 V N 1.353 121.566 119.914 0.498 0.000 2.483 148 V HA 0.406 4.475 4.120 -0.085 0.000 0.295 148 V C 0.058 176.369 176.094 0.363 0.000 1.035 148 V CA -0.436 62.057 62.300 0.322 0.000 0.896 148 V CB 1.502 33.418 31.823 0.155 0.000 0.986 148 V HN 0.989 nan 8.190 nan 0.000 0.447 149 E N 3.115 123.462 120.200 0.245 0.000 2.171 149 E HA 0.564 4.863 4.350 -0.085 0.000 0.271 149 E C -1.604 175.100 176.600 0.174 0.000 0.916 149 E CA -0.441 56.096 56.400 0.228 0.000 0.774 149 E CB 1.543 31.318 29.700 0.124 0.000 1.128 149 E HN 0.763 nan 8.360 nan 0.000 0.403 150 c N 3.987 122.725 118.600 0.229 0.000 2.498 150 c HA 0.412 4.931 4.570 -0.085 0.000 0.316 150 c C -0.470 173.662 174.090 0.070 0.000 1.209 150 c CA -1.114 55.263 56.329 0.080 0.000 1.518 150 c CB 1.038 43.504 42.510 -0.074 0.000 2.147 150 c HN 0.767 nan 8.230 nan 0.000 0.483 151 K N 1.866 122.265 120.400 -0.002 0.000 2.451 151 K HA 0.406 4.676 4.320 -0.085 0.000 0.280 151 K C 0.422 177.065 176.600 0.072 0.000 1.020 151 K CA 0.259 56.534 56.287 -0.020 0.000 1.008 151 K CB 0.377 32.857 32.500 -0.034 0.000 0.917 151 K HN 0.848 nan 8.250 nan 0.000 0.478 152 A N 3.020 125.777 122.820 -0.104 0.000 2.488 152 A HA 0.017 4.287 4.320 -0.085 0.000 0.249 152 A C -0.032 177.605 177.584 0.089 0.000 1.083 152 A CA -0.254 51.775 52.037 -0.014 0.000 0.768 152 A CB 0.071 18.953 19.000 -0.196 0.000 1.017 152 A HN 0.708 nan 8.150 nan 0.000 0.496 153 E N 1.989 122.277 120.200 0.148 0.000 2.558 153 E HA 0.301 4.600 4.350 -0.085 0.000 0.255 153 E C 1.321 177.956 176.600 0.058 0.000 0.968 153 E CA 1.558 58.012 56.400 0.090 0.000 0.939 153 E CB -0.221 29.510 29.700 0.053 0.000 0.921 153 E HN 1.608 nan 8.360 nan 0.000 0.477 154 G N 3.285 112.108 108.800 0.038 0.000 2.168 154 G HA2 -0.297 3.612 3.960 -0.085 0.000 0.257 154 G HA3 -0.297 3.612 3.960 -0.085 0.000 0.257 154 G C 0.228 175.148 174.900 0.034 0.000 0.997 154 G CA 0.605 45.723 45.100 0.029 0.000 0.708 154 G HN 0.690 nan 8.290 nan 0.000 0.520 155 S N -1.243 114.473 115.700 0.027 0.000 2.549 155 S HA 0.615 5.034 4.470 -0.085 0.000 0.297 155 S C 0.943 175.524 174.600 -0.031 0.000 1.115 155 S CA -0.256 57.964 58.200 0.034 0.000 1.059 155 S CB 1.507 64.732 63.200 0.040 0.000 1.046 155 S HN 0.332 nan 8.310 nan 0.000 0.506 156 Q N 1.544 121.306 119.800 -0.065 0.000 2.280 156 Q HA 0.223 4.512 4.340 -0.085 0.000 0.201 156 Q C 0.266 175.909 176.000 -0.596 0.000 0.890 156 Q CA 0.133 55.758 55.803 -0.297 0.000 0.947 156 Q CB 0.284 28.814 28.738 -0.345 0.000 1.081 156 Q HN 0.706 nan 8.270 nan 0.000 0.502 157 H N -1.704 117.316 119.070 -0.082 0.000 3.580 157 H HA 0.252 4.802 4.556 -0.011 0.000 0.245 157 H C 0.146 175.363 175.328 -0.185 0.000 1.015 157 H CA 0.102 56.033 56.048 -0.195 0.000 1.113 157 H CB 1.462 31.150 29.762 -0.123 0.000 1.469 157 H HN 0.030 nan 8.280 nan 0.000 0.554 158 I N 1.822 122.408 120.570 0.026 0.000 2.392 158 I HA 0.296 4.415 4.170 -0.085 0.000 0.295 158 I C -0.130 175.851 176.117 -0.226 0.000 0.985 158 I CA -0.172 61.109 61.300 -0.031 0.000 1.221 158 I CB 1.836 39.848 38.000 0.020 0.000 1.366 158 I HN -0.093 nan 8.210 nan 0.000 0.467 159 S N 3.824 119.360 115.700 -0.274 0.000 2.595 159 S HA 0.681 5.100 4.470 -0.085 0.000 0.281 159 S C -1.409 172.970 174.600 -0.368 0.000 1.117 159 S CA -0.626 57.372 58.200 -0.337 0.000 0.873 159 S CB 1.718 64.845 63.200 -0.120 0.000 1.108 159 S HN 0.298 nan 8.310 nan 0.000 0.477 160 Y N 0.937 121.301 120.300 0.107 0.000 2.409 160 Y HA 0.507 5.007 4.550 -0.083 0.000 0.343 160 Y C 0.352 176.255 175.900 0.006 0.000 0.973 160 Y CA -0.912 57.184 58.100 -0.008 0.000 1.064 160 Y CB 0.981 39.382 38.460 -0.098 0.000 1.207 160 Y HN 0.481 nan 8.280 nan 0.000 0.452 161 Q N 2.243 122.100 119.800 0.094 0.000 2.241 161 Q HA 0.513 4.802 4.340 -0.085 0.000 0.254 161 Q C -1.532 174.471 176.000 0.006 0.000 0.917 161 Q CA -0.583 55.305 55.803 0.142 0.000 0.919 161 Q CB 1.430 30.241 28.738 0.122 0.000 1.237 161 Q HN 0.571 nan 8.270 nan 0.000 0.434 162 F N 0.215 120.364 119.950 0.332 0.000 2.508 162 F HA 0.438 4.914 4.527 -0.084 0.000 0.325 162 F C 0.182 176.205 175.800 0.372 0.000 1.090 162 F CA -0.473 57.764 58.000 0.395 0.000 0.945 162 F CB 2.119 41.452 39.000 0.555 0.000 1.156 162 F HN 0.338 nan 8.300 nan 0.000 0.463 163 S N 0.543 116.398 115.700 0.257 0.000 2.599 163 S HA 0.956 5.375 4.470 -0.085 0.000 0.294 163 S C -0.248 173.878 174.600 -0.790 0.000 1.094 163 S CA -0.742 57.277 58.200 -0.303 0.000 0.931 163 S CB 2.144 65.235 63.200 -0.181 0.000 1.093 163 S HN 1.053 nan 8.310 nan 0.000 0.488 164 G N 0.472 108.323 108.800 -1.582 0.000 2.342 164 G HA2 0.452 4.361 3.960 -0.085 0.000 0.297 164 G HA3 0.452 4.361 3.960 -0.085 0.000 0.297 164 G C -1.813 172.569 174.900 -0.862 0.000 1.313 164 G CA -0.815 43.469 45.100 -1.360 0.000 0.830 164 G HN 0.607 nan 8.290 nan 0.000 0.506 165 E N 0.386 120.411 120.200 -0.292 0.000 2.366 165 E HA 0.190 4.489 4.350 -0.085 0.000 0.266 165 E C 0.024 176.784 176.600 0.267 0.000 1.015 165 E CA -0.559 55.853 56.400 0.020 0.000 0.906 165 E CB 0.464 30.207 29.700 0.071 0.000 0.979 165 E HN 0.464 nan 8.360 nan 0.000 0.443 166 W N 6.640 128.010 121.300 0.116 0.000 2.216 166 W HA 0.171 4.780 4.660 -0.086 0.000 0.326 166 W C -0.627 175.997 176.519 0.175 0.000 1.319 166 W CA -0.231 57.258 57.345 0.240 0.000 1.213 166 W CB 0.530 30.075 29.460 0.142 0.000 1.171 166 W HN 0.550 nan 8.180 nan 0.000 0.557 167 R N 4.157 124.493 120.500 -0.273 0.000 2.628 167 R HA 0.624 4.913 4.340 -0.085 0.000 0.288 167 R C 0.037 176.172 176.300 -0.275 0.000 0.980 167 R CA -0.427 55.589 56.100 -0.141 0.000 0.891 167 R CB 1.394 31.641 30.300 -0.087 0.000 1.188 167 R HN 0.773 nan 8.270 nan 0.000 0.450 168 G N 2.647 111.450 108.800 0.005 0.000 2.566 168 G HA2 -0.153 3.757 3.960 -0.085 0.000 0.599 168 G HA3 -0.153 3.757 3.960 -0.085 0.000 0.599 168 G C -2.849 172.216 174.900 0.275 0.000 1.292 168 G CA -1.276 43.853 45.100 0.049 0.000 0.922 168 G HN 0.388 nan 8.290 nan 0.000 0.514 169 P HA 0.263 nan 4.420 nan 0.000 0.267 169 P C 0.874 178.442 177.300 0.447 0.000 1.200 169 P CA 0.030 63.283 63.100 0.256 0.000 0.772 169 P CB 0.489 32.274 31.700 0.142 0.000 0.855 170 E N 1.569 121.928 120.200 0.265 0.000 2.204 170 E HA -0.099 4.200 4.350 -0.085 0.000 0.194 170 E C 1.908 178.587 176.600 0.131 0.000 0.989 170 E CA 1.160 57.602 56.400 0.069 0.000 0.824 170 E CB -0.372 29.218 29.700 -0.183 0.000 0.756 170 E HN 0.658 nan 8.360 nan 0.000 0.477 171 G N 0.673 109.553 108.800 0.134 0.000 2.848 171 G HA2 0.067 3.977 3.960 -0.085 0.000 0.208 171 G HA3 0.067 3.977 3.960 -0.085 0.000 0.208 171 G C 0.631 175.624 174.900 0.156 0.000 1.152 171 G CA 0.061 45.226 45.100 0.109 0.000 0.789 171 G HN -0.031 nan 8.290 nan 0.000 0.531 172 L N -0.606 120.763 121.223 0.244 0.000 2.313 172 L HA 0.555 4.844 4.340 -0.085 0.000 0.268 172 L C 0.061 177.038 176.870 0.177 0.000 1.010 172 L CA -1.158 53.780 54.840 0.164 0.000 0.814 172 L CB 1.969 44.084 42.059 0.093 0.000 1.304 172 L HN -0.013 nan 8.230 nan 0.000 0.441 173 M N 2.091 121.712 119.600 0.035 0.000 2.162 173 M HA 0.308 4.738 4.480 -0.085 0.000 0.356 173 M C -2.246 173.892 176.300 -0.270 0.000 1.303 173 M CA -1.231 54.025 55.300 -0.073 0.000 1.116 173 M CB 0.990 33.543 32.600 -0.079 0.000 1.632 173 M HN 0.204 nan 8.290 nan 0.000 0.469 174 P HA 0.023 nan 4.420 nan 0.000 0.266 174 P C -0.958 176.016 177.300 -0.543 0.000 1.193 174 P CA -0.136 62.531 63.100 -0.722 0.000 0.770 174 P CB 0.404 31.433 31.700 -1.119 0.000 0.836 175 S N 1.166 116.609 115.700 -0.428 0.000 2.580 175 S HA 0.015 4.434 4.470 -0.085 0.000 0.266 175 S C 0.849 175.221 174.600 -0.380 0.000 1.354 175 S CA -0.200 57.808 58.200 -0.320 0.000 1.008 175 S CB 0.314 63.375 63.200 -0.231 0.000 0.898 175 S HN 0.369 nan 8.310 nan 0.000 0.555 176 D N 0.631 120.872 120.400 -0.265 0.000 2.182 176 D HA -0.113 4.477 4.640 -0.085 0.000 0.201 176 D C 1.365 177.527 176.300 -0.230 0.000 0.986 176 D CA 1.592 55.450 54.000 -0.236 0.000 0.847 176 D CB -0.517 40.234 40.800 -0.082 0.000 0.942 176 D HN 0.814 nan 8.370 nan 0.000 0.467 177 D N -0.645 119.643 120.400 -0.186 0.000 2.219 177 D HA -0.072 4.517 4.640 -0.085 0.000 0.205 177 D C 1.719 177.913 176.300 -0.178 0.000 0.970 177 D CA 0.997 54.915 54.000 -0.138 0.000 0.851 177 D CB 0.199 40.939 40.800 -0.100 0.000 0.943 177 D HN 0.002 nan 8.370 nan 0.000 0.488 178 T N -0.375 114.008 114.554 -0.286 0.000 2.809 178 T HA 0.013 4.313 4.350 -0.085 0.000 0.260 178 T C 1.942 176.338 174.700 -0.508 0.000 1.039 178 T CA 0.495 62.399 62.100 -0.328 0.000 1.141 178 T CB -0.125 68.483 68.868 -0.433 0.000 0.869 178 T HN 0.128 nan 8.240 nan 0.000 0.437 179 L N 1.631 122.360 121.223 -0.823 0.000 2.201 179 L HA -0.037 4.252 4.340 -0.085 0.000 0.212 179 L C 2.698 179.163 176.870 -0.676 0.000 1.105 179 L CA 0.936 55.022 54.840 -1.257 0.000 0.775 179 L CB -0.538 40.494 42.059 -1.711 0.000 0.913 179 L HN 0.367 nan 8.230 nan 0.000 0.440 180 K N -0.130 120.104 120.400 -0.277 0.000 2.160 180 K HA -0.225 4.044 4.320 -0.085 0.000 0.206 180 K C 1.130 177.821 176.600 0.152 0.000 1.047 180 K CA 1.848 58.182 56.287 0.079 0.000 0.930 180 K CB -0.345 32.190 32.500 0.059 0.000 0.720 180 K HN 0.335 nan 8.250 nan 0.000 0.450 181 N N -0.437 118.342 118.700 0.131 0.000 2.336 181 N HA 0.017 4.706 4.740 -0.085 0.000 0.189 181 N C -0.268 175.460 175.510 0.364 0.000 1.113 181 N CA 0.217 53.399 53.050 0.220 0.000 0.858 181 N CB 0.027 38.622 38.487 0.180 0.000 0.970 181 N HN 0.169 nan 8.380 nan 0.000 0.471 182 W N 1.848 123.183 121.300 0.059 0.000 2.093 182 W HA 0.292 4.900 4.660 -0.087 0.000 0.352 182 W C 0.628 177.353 176.519 0.342 0.000 1.294 182 W CA -0.212 57.219 57.345 0.143 0.000 1.290 182 W CB 0.367 29.869 29.460 0.071 0.000 1.149 182 W HN -0.310 nan 8.180 nan 0.000 0.606 183 K N 0.143 120.880 120.400 0.563 0.000 2.435 183 K HA 0.452 4.721 4.320 -0.085 0.000 0.251 183 K C -1.232 175.533 176.600 0.275 0.000 0.954 183 K CA -1.196 55.351 56.287 0.432 0.000 0.820 183 K CB 2.240 34.858 32.500 0.196 0.000 1.292 183 K HN 0.001 nan 8.250 nan 0.000 0.436 184 V N 2.613 122.512 119.914 -0.024 0.000 2.493 184 V HA -0.084 3.986 4.120 -0.085 0.000 0.292 184 V C 1.074 177.096 176.094 -0.120 0.000 1.016 184 V CA 0.761 62.847 62.300 -0.357 0.000 1.097 184 V CB 0.622 32.201 31.823 -0.407 0.000 0.947 184 V HN 1.014 nan 8.190 nan 0.000 0.479 185 S N 3.009 118.655 115.700 -0.089 0.000 2.505 185 S HA 0.301 4.720 4.470 -0.085 0.000 0.216 185 S C 0.333 174.929 174.600 -0.006 0.000 1.018 185 S CA -0.318 57.869 58.200 -0.022 0.000 0.911 185 S CB 0.326 63.527 63.200 0.001 0.000 0.818 185 S HN 0.668 nan 8.310 nan 0.000 0.497 186 K N 0.477 120.872 120.400 -0.008 0.000 2.557 186 K HA 0.561 4.831 4.320 -0.085 0.000 0.261 186 K C -2.107 174.536 176.600 0.071 0.000 0.932 186 K CA -0.581 55.726 56.287 0.033 0.000 0.829 186 K CB 1.567 34.092 32.500 0.041 0.000 1.358 186 K HN 0.185 nan 8.250 nan 0.000 0.430 187 I N 5.208 125.841 120.570 0.105 0.000 2.377 187 I HA 0.432 4.551 4.170 -0.085 0.000 0.293 187 I C -0.440 175.755 176.117 0.129 0.000 0.987 187 I CA -0.872 60.532 61.300 0.174 0.000 1.185 187 I CB 1.445 39.570 38.000 0.207 0.000 1.341 187 I HN 0.434 nan 8.210 nan 0.000 0.455 188 I N 4.968 125.600 120.570 0.102 0.000 2.436 188 I HA 0.274 4.393 4.170 -0.085 0.000 0.289 188 I C -1.126 175.070 176.117 0.132 0.000 1.010 188 I CA -0.493 60.863 61.300 0.094 0.000 1.098 188 I CB 1.762 39.783 38.000 0.035 0.000 1.266 188 I HN 0.587 nan 8.210 nan 0.000 0.434 189 W N 7.515 128.823 121.300 0.012 0.000 2.478 189 W HA 0.586 5.200 4.660 -0.077 0.000 0.318 189 W C -0.734 175.808 176.519 0.039 0.000 1.062 189 W CA -0.564 56.796 57.345 0.025 0.000 1.210 189 W CB 1.046 30.515 29.460 0.015 0.000 1.325 189 W HN 0.358 nan 8.180 nan 0.000 0.496 190 R N 4.820 124.834 120.500 -0.810 0.000 2.686 190 R HA 0.442 4.731 4.340 -0.085 0.000 0.286 190 R C 0.159 175.733 176.300 -1.209 0.000 0.969 190 R CA -1.196 54.444 56.100 -0.767 0.000 0.898 190 R CB 2.436 32.515 30.300 -0.368 0.000 1.183 190 R HN 0.671 nan 8.270 nan 0.000 0.456 191 R N 0.000 119.919 120.500 -0.968 0.000 2.786 191 R HA 0.000 4.289 4.340 -0.085 0.000 0.208 191 R CA 0.000 55.752 56.100 -0.580 0.000 0.921 191 R CB 0.000 30.161 30.300 -0.232 0.000 0.687 191 R HN 0.000 nan 8.270 nan 0.000 0.535