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 3lzz_1_B DATA FIRST_RESID 10 DATA SEQUENCE EEVKRLIALY ELTPHPASGG WFRETYRSDV QVEAEGFDGK RSVLTMIYYL DATA SEQUENCE MQAGQPDPFH RVKSDETFVH NLGGSMKIHM IHPDGSYSCS ILGNPLEHPE DATA SEQUENCE ARHQVVVPRR VWFAQEVDGY CLASVLVAPG FDFKDFSLGK REELIKEYPQ DATA SEQUENCE HRDVIMRCTS S 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.488 176.600 -0.187 0.000 1.382 10 E CA 0.000 56.303 56.400 -0.162 0.000 0.976 10 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 11 E N 0.683 120.743 120.200 -0.234 0.000 2.230 11 E HA -0.046 4.308 4.350 0.007 0.000 0.192 11 E C 1.615 177.973 176.600 -0.403 0.000 0.987 11 E CA 0.819 57.064 56.400 -0.259 0.000 0.841 11 E CB 0.456 30.029 29.700 -0.212 0.000 0.783 11 E HN 0.268 nan 8.360 nan 0.000 0.481 12 V N 2.200 121.785 119.914 -0.549 0.000 2.252 12 V HA -0.326 3.798 4.120 0.007 0.000 0.249 12 V C 2.204 178.025 176.094 -0.455 0.000 1.056 12 V CA 2.006 63.950 62.300 -0.594 0.000 1.022 12 V CB -0.406 31.078 31.823 -0.565 0.000 0.641 12 V HN 0.200 nan 8.190 nan 0.000 0.445 13 K N -0.634 119.546 120.400 -0.367 0.000 2.148 13 K HA -0.135 4.189 4.320 0.007 0.000 0.204 13 K C 2.371 178.812 176.600 -0.265 0.000 1.050 13 K CA 1.206 57.301 56.287 -0.319 0.000 0.942 13 K CB -0.205 32.154 32.500 -0.234 0.000 0.724 13 K HN 0.402 nan 8.250 nan 0.000 0.446 14 R N 0.559 120.914 120.500 -0.243 0.000 2.096 14 R HA -0.082 4.262 4.340 0.007 0.000 0.235 14 R C 2.223 178.368 176.300 -0.258 0.000 1.127 14 R CA 1.150 57.119 56.100 -0.219 0.000 0.968 14 R CB -0.257 29.930 30.300 -0.188 0.000 0.861 14 R HN 0.141 nan 8.270 nan 0.000 0.440 15 L N -0.016 121.045 121.223 -0.270 0.000 2.072 15 L HA -0.099 4.245 4.340 0.007 0.000 0.205 15 L C 2.257 179.002 176.870 -0.208 0.000 1.079 15 L CA 0.977 55.671 54.840 -0.243 0.000 0.752 15 L CB -0.309 41.658 42.059 -0.152 0.000 0.906 15 L HN 0.133 nan 8.230 nan 0.000 0.436 16 I N 0.121 120.534 120.570 -0.261 0.000 2.208 16 I HA -0.311 3.863 4.170 0.007 0.000 0.245 16 I C 2.800 178.828 176.117 -0.149 0.000 1.097 16 I CA 1.277 62.441 61.300 -0.226 0.000 1.363 16 I CB -0.447 37.297 38.000 -0.427 0.000 1.051 16 I HN 0.211 nan 8.210 nan 0.000 0.413 17 A N 0.608 123.321 122.820 -0.179 0.000 1.845 17 A HA -0.208 4.116 4.320 0.007 0.000 0.215 17 A C 2.229 179.719 177.584 -0.158 0.000 1.195 17 A CA 1.493 53.446 52.037 -0.141 0.000 0.616 17 A CB -0.934 17.980 19.000 -0.143 0.000 0.832 17 A HN 0.340 nan 8.150 nan 0.000 0.443 18 L N -1.690 119.381 121.223 -0.254 0.000 2.046 18 L HA -0.094 4.250 4.340 0.007 0.000 0.208 18 L C 1.822 178.470 176.870 -0.371 0.000 1.077 18 L CA 1.834 56.453 54.840 -0.368 0.000 0.747 18 L CB -1.107 40.613 42.059 -0.565 0.000 0.896 18 L HN 0.506 nan 8.230 nan 0.000 0.432 19 Y N -0.012 120.181 120.300 -0.178 0.000 2.457 19 Y HA 0.216 4.771 4.550 0.008 0.000 0.263 19 Y C 0.814 176.664 175.900 -0.083 0.000 1.164 19 Y CA -0.512 57.478 58.100 -0.183 0.000 1.274 19 Y CB -0.238 37.953 38.460 -0.448 0.000 1.097 19 Y HN 0.277 nan 8.280 nan 0.000 0.523 20 E N 0.286 120.512 120.200 0.043 0.000 2.340 20 E HA -0.207 4.147 4.350 0.007 0.000 0.240 20 E C -0.778 175.846 176.600 0.040 0.000 1.154 20 E CA 0.025 56.444 56.400 0.031 0.000 0.717 20 E CB -1.762 27.956 29.700 0.030 0.000 1.250 20 E HN 0.380 nan 8.360 nan 0.000 0.386 21 L N -0.263 121.004 121.223 0.073 0.000 2.453 21 L HA 0.476 4.820 4.340 0.007 0.000 0.261 21 L C 0.832 177.833 176.870 0.219 0.000 1.179 21 L CA 0.124 55.038 54.840 0.123 0.000 0.813 21 L CB 1.171 43.355 42.059 0.208 0.000 1.110 21 L HN 0.030 nan 8.230 nan 0.000 0.466 22 T N 0.878 115.536 114.554 0.173 0.000 2.903 22 T HA 0.455 4.808 4.350 0.007 0.000 0.299 22 T C -2.709 172.055 174.700 0.107 0.000 1.093 22 T CA -1.668 60.531 62.100 0.165 0.000 1.002 22 T CB 2.113 70.988 68.868 0.012 0.000 1.127 22 T HN 0.211 nan 8.240 nan 0.000 0.488 23 P HA 0.088 nan 4.420 nan 0.000 0.263 23 P C -0.690 176.616 177.300 0.010 0.000 1.195 23 P CA 0.050 62.834 63.100 -0.528 0.000 0.762 23 P CB -0.054 31.244 31.700 -0.669 0.000 0.799 24 H N 6.384 125.445 119.070 -0.015 0.000 2.899 24 H HA 0.049 4.608 4.556 0.006 0.000 0.303 24 H C -1.384 173.866 175.328 -0.130 0.000 1.042 24 H CA -1.586 54.428 56.048 -0.057 0.000 1.479 24 H CB 0.696 30.391 29.762 -0.111 0.000 1.493 24 H HN 0.306 nan 8.280 nan 0.000 0.534 25 P HA -0.167 nan 4.420 nan 0.000 0.214 25 P C 0.919 178.030 177.300 -0.315 0.000 1.163 25 P CA 1.909 64.841 63.100 -0.279 0.000 0.889 25 P CB 0.037 31.582 31.700 -0.259 0.000 0.790 26 A N -2.084 120.399 122.820 -0.562 0.000 2.235 26 A HA 0.180 4.504 4.320 0.007 0.000 0.208 26 A C 1.191 178.707 177.584 -0.114 0.000 1.172 26 A CA 0.643 52.500 52.037 -0.299 0.000 0.786 26 A CB -0.507 18.335 19.000 -0.264 0.000 0.804 26 A HN 0.248 nan 8.150 nan 0.000 0.479 27 S N -2.948 112.726 115.700 -0.044 0.000 2.685 27 S HA 0.545 5.019 4.470 0.007 0.000 0.282 27 S C 0.545 175.211 174.600 0.109 0.000 1.159 27 S CA 0.151 58.454 58.200 0.173 0.000 0.833 27 S CB 1.272 64.800 63.200 0.547 0.000 1.151 27 S HN 0.477 nan 8.310 nan 0.000 0.485 28 G N 0.258 109.137 108.800 0.133 0.000 3.440 28 G HA2 0.523 4.487 3.960 0.007 0.000 0.263 28 G HA3 0.523 4.487 3.960 0.007 0.000 0.263 28 G C 0.359 175.303 174.900 0.073 0.000 1.236 28 G CA 0.211 45.357 45.100 0.077 0.000 0.927 28 G HN 0.871 nan 8.290 nan 0.000 0.530 29 G N -0.971 107.863 108.800 0.057 0.000 3.176 29 G HA2 0.607 4.571 3.960 0.007 0.000 0.272 29 G HA3 0.607 4.571 3.960 0.007 0.000 0.272 29 G C -1.733 173.102 174.900 -0.109 0.000 1.349 29 G CA -1.158 43.934 45.100 -0.013 0.000 0.953 29 G HN 0.154 nan 8.290 nan 0.000 0.559 30 W N -0.571 120.635 121.300 -0.156 0.000 2.844 30 W HA 0.731 5.394 4.660 0.006 0.000 0.340 30 W C -0.578 176.039 176.519 0.163 0.000 1.093 30 W CA -0.822 56.564 57.345 0.068 0.000 1.212 30 W CB 1.820 31.275 29.460 -0.007 0.000 1.422 30 W HN 0.636 nan 8.180 nan 0.000 0.515 31 F N 0.383 120.467 119.950 0.224 0.000 2.741 31 F HA 0.830 5.361 4.527 0.007 0.000 0.313 31 F C -1.403 174.503 175.800 0.176 0.000 1.153 31 F CA -1.609 56.500 58.000 0.181 0.000 0.931 31 F CB 1.922 40.996 39.000 0.123 0.000 1.335 31 F HN 0.382 nan 8.300 nan 0.000 0.460 32 R N 2.088 122.403 120.500 -0.308 0.000 2.579 32 R HA 0.215 4.559 4.340 0.007 0.000 0.260 32 R C -1.957 174.289 176.300 -0.089 0.000 1.103 32 R CA -0.602 55.239 56.100 -0.431 0.000 0.942 32 R CB 2.067 32.274 30.300 -0.155 0.000 1.251 32 R HN 0.969 nan 8.270 nan 0.000 0.450 33 E N 2.445 122.605 120.200 -0.066 0.000 2.180 33 E HA 0.071 4.425 4.350 0.007 0.000 0.283 33 E C 0.261 176.862 176.600 0.003 0.000 1.061 33 E CA 0.033 56.443 56.400 0.017 0.000 0.861 33 E CB 1.029 30.761 29.700 0.052 0.000 1.056 33 E HN 0.698 nan 8.360 nan 0.000 0.407 34 T N 1.965 116.516 114.554 -0.004 0.000 3.037 34 T HA 0.026 4.380 4.350 0.007 0.000 0.251 34 T C -0.035 174.722 174.700 0.096 0.000 1.079 34 T CA 0.055 62.167 62.100 0.020 0.000 1.067 34 T CB -0.022 68.809 68.868 -0.062 0.000 0.948 34 T HN 0.466 nan 8.240 nan 0.000 0.496 35 Y N 0.868 121.131 120.300 -0.063 0.000 2.479 35 Y HA 0.633 5.187 4.550 0.006 0.000 0.338 35 Y C -1.211 174.670 175.900 -0.031 0.000 1.055 35 Y CA -1.740 56.332 58.100 -0.047 0.000 1.023 35 Y CB 1.635 40.054 38.460 -0.067 0.000 1.287 35 Y HN 0.096 nan 8.280 nan 0.000 0.447 36 R N 4.566 124.622 120.500 -0.740 0.000 2.502 36 R HA 0.460 4.804 4.340 0.007 0.000 0.298 36 R C -1.304 174.499 176.300 -0.828 0.000 1.018 36 R CA -0.533 55.187 56.100 -0.635 0.000 0.899 36 R CB 1.629 31.774 30.300 -0.258 0.000 1.181 36 R HN 0.766 nan 8.270 nan 0.000 0.444 37 S N 2.323 117.569 115.700 -0.757 0.000 2.549 37 S HA -0.015 4.459 4.470 0.007 0.000 0.286 37 S C 0.670 175.158 174.600 -0.187 0.000 1.314 37 S CA -0.260 57.709 58.200 -0.384 0.000 1.062 37 S CB 0.654 63.800 63.200 -0.089 0.000 0.865 37 S HN 0.644 nan 8.310 nan 0.000 0.498 38 D N 2.728 123.067 120.400 -0.102 0.000 2.178 38 D HA -0.056 4.588 4.640 0.007 0.000 0.201 38 D C 0.645 176.919 176.300 -0.043 0.000 0.980 38 D CA 0.839 54.804 54.000 -0.057 0.000 0.842 38 D CB -0.353 40.434 40.800 -0.023 0.000 0.948 38 D HN 0.348 nan 8.370 nan 0.000 0.472 39 V N 2.242 122.137 119.914 -0.031 0.000 2.614 39 V HA 0.046 4.170 4.120 0.007 0.000 0.291 39 V C 0.485 176.552 176.094 -0.044 0.000 1.049 39 V CA -0.220 62.064 62.300 -0.027 0.000 1.038 39 V CB 1.343 33.160 31.823 -0.011 0.000 0.980 39 V HN 0.021 nan 8.190 nan 0.000 0.481 40 Q N 2.890 122.664 119.800 -0.044 0.000 2.257 40 Q HA 0.794 5.138 4.340 0.007 0.000 0.262 40 Q C -0.332 175.629 176.000 -0.064 0.000 0.997 40 Q CA -0.496 55.272 55.803 -0.058 0.000 0.873 40 Q CB 2.021 30.731 28.738 -0.046 0.000 1.312 40 Q HN 0.739 nan 8.270 nan 0.000 0.450 41 V N 0.181 120.039 119.914 -0.093 0.000 2.823 41 V HA 0.558 4.682 4.120 0.007 0.000 0.312 41 V C -0.806 175.231 176.094 -0.097 0.000 1.072 41 V CA -0.939 61.303 62.300 -0.096 0.000 0.937 41 V CB 2.098 33.838 31.823 -0.139 0.000 1.013 41 V HN 0.602 nan 8.190 nan 0.000 0.430 42 E N 2.956 123.120 120.200 -0.060 0.000 2.073 42 E HA 0.725 5.079 4.350 0.007 0.000 0.269 42 E C -0.337 176.253 176.600 -0.015 0.000 0.917 42 E CA 0.093 56.474 56.400 -0.032 0.000 0.757 42 E CB 1.283 30.977 29.700 -0.010 0.000 1.111 42 E HN 1.200 nan 8.360 nan 0.000 0.410 43 A N 4.155 126.975 122.820 0.000 0.000 2.343 43 A HA 0.422 4.746 4.320 0.007 0.000 0.316 43 A C -0.274 177.448 177.584 0.230 0.000 1.104 43 A CA -0.736 51.348 52.037 0.078 0.000 0.768 43 A CB 0.845 19.828 19.000 -0.029 0.000 1.213 43 A HN 0.647 nan 8.150 nan 0.000 0.456 44 E N 0.846 121.144 120.200 0.163 0.000 2.414 44 E HA 0.339 4.693 4.350 0.007 0.000 0.263 44 E C 1.285 177.966 176.600 0.135 0.000 1.000 44 E CA 1.423 57.896 56.400 0.122 0.000 0.914 44 E CB 0.257 29.998 29.700 0.069 0.000 0.948 44 E HN 1.475 nan 8.360 nan 0.000 0.444 45 G N 3.696 112.524 108.800 0.046 0.000 2.213 45 G HA2 -0.275 3.689 3.960 0.007 0.000 0.236 45 G HA3 -0.275 3.689 3.960 0.007 0.000 0.236 45 G C -0.127 174.615 174.900 -0.263 0.000 0.991 45 G CA -0.082 44.953 45.100 -0.109 0.000 0.629 45 G HN 0.480 nan 8.290 nan 0.000 0.517 46 F N 1.550 121.490 119.950 -0.017 0.000 2.415 46 F HA 0.518 5.048 4.527 0.005 0.000 0.348 46 F C 0.358 176.148 175.800 -0.016 0.000 1.119 46 F CA -0.914 57.073 58.000 -0.021 0.000 1.069 46 F CB 1.551 40.536 39.000 -0.024 0.000 1.124 46 F HN -0.024 nan 8.300 nan 0.000 0.472 47 D N 3.289 123.762 120.400 0.122 0.000 2.398 47 D HA 0.416 5.060 4.640 0.007 0.000 0.250 47 D C 0.369 176.721 176.300 0.086 0.000 1.287 47 D CA 1.022 55.068 54.000 0.078 0.000 0.992 47 D CB -0.226 40.599 40.800 0.042 0.000 1.071 47 D HN 0.848 nan 8.370 nan 0.000 0.514 48 G N 2.792 111.638 108.800 0.076 0.000 2.662 48 G HA2 -0.176 3.788 3.960 0.007 0.000 0.686 48 G HA3 -0.176 3.788 3.960 0.007 0.000 0.686 48 G C -0.406 174.516 174.900 0.038 0.000 1.271 48 G CA -0.906 44.224 45.100 0.050 0.000 0.816 48 G HN 0.532 nan 8.290 nan 0.000 0.608 49 K N 0.463 120.867 120.400 0.007 0.000 2.518 49 K HA 0.273 4.596 4.320 0.007 0.000 0.276 49 K C 0.694 177.263 176.600 -0.052 0.000 0.974 49 K CA 0.325 56.596 56.287 -0.027 0.000 0.986 49 K CB 0.254 32.739 32.500 -0.025 0.000 0.901 49 K HN 0.459 nan 8.250 nan 0.000 0.497 50 R N 0.509 120.941 120.500 -0.112 0.000 2.837 50 R HA 0.227 4.571 4.340 0.007 0.000 0.271 50 R C -0.547 175.675 176.300 -0.130 0.000 0.993 50 R CA -0.781 55.232 56.100 -0.146 0.000 0.931 50 R CB 1.901 32.016 30.300 -0.308 0.000 1.206 50 R HN 0.664 nan 8.270 nan 0.000 0.474 51 S N -0.165 115.469 115.700 -0.110 0.000 2.576 51 S HA 0.068 4.542 4.470 0.007 0.000 0.276 51 S C 1.470 176.004 174.600 -0.109 0.000 1.339 51 S CA -0.528 57.612 58.200 -0.100 0.000 1.039 51 S CB 0.777 63.919 63.200 -0.096 0.000 0.902 51 S HN 0.317 nan 8.310 nan 0.000 0.516 52 V N 3.717 123.581 119.914 -0.082 0.000 2.343 52 V HA 0.071 4.195 4.120 0.007 0.000 0.247 52 V C 0.754 176.828 176.094 -0.034 0.000 1.051 52 V CA 1.406 63.668 62.300 -0.063 0.000 1.036 52 V CB -0.795 31.008 31.823 -0.033 0.000 0.654 52 V HN 0.720 nan 8.190 nan 0.000 0.451 53 L N -0.123 121.097 121.223 -0.005 0.000 2.472 53 L HA 0.655 4.999 4.340 0.007 0.000 0.260 53 L C -0.505 176.383 176.870 0.030 0.000 0.963 53 L CA 0.060 54.930 54.840 0.049 0.000 0.829 53 L CB 2.311 44.459 42.059 0.148 0.000 1.348 53 L HN 0.208 nan 8.230 nan 0.000 0.408 54 T N 1.828 116.412 114.554 0.050 0.000 2.906 54 T HA 0.740 5.094 4.350 0.007 0.000 0.295 54 T C -0.650 174.093 174.700 0.071 0.000 1.061 54 T CA -0.670 61.452 62.100 0.036 0.000 1.000 54 T CB 1.636 70.523 68.868 0.031 0.000 1.103 54 T HN 0.847 nan 8.240 nan 0.000 0.486 55 M N 3.645 123.289 119.600 0.074 0.000 2.386 55 M HA 0.692 5.176 4.480 0.007 0.000 0.293 55 M C -1.623 174.631 176.300 -0.076 0.000 1.120 55 M CA -1.143 54.143 55.300 -0.024 0.000 0.909 55 M CB 1.690 34.269 32.600 -0.035 0.000 1.661 55 M HN 0.891 nan 8.290 nan 0.000 0.452 56 I N 0.114 120.611 120.570 -0.121 0.000 2.863 56 I HA 0.557 4.731 4.170 0.007 0.000 0.311 56 I C -1.607 174.416 176.117 -0.158 0.000 1.026 56 I CA -0.896 60.361 61.300 -0.072 0.000 1.077 56 I CB 1.543 39.576 38.000 0.055 0.000 1.262 56 I HN 0.643 nan 8.210 nan 0.000 0.461 57 Y N 2.392 122.681 120.300 -0.019 0.000 2.301 57 Y HA 0.418 4.972 4.550 0.007 0.000 0.325 57 Y C -0.747 175.231 175.900 0.130 0.000 1.203 57 Y CA 0.210 58.290 58.100 -0.032 0.000 1.255 57 Y CB 1.014 39.390 38.460 -0.140 0.000 1.232 57 Y HN 0.489 nan 8.280 nan 0.000 0.501 58 Y N 4.068 124.486 120.300 0.197 0.000 2.332 58 Y HA 0.518 5.073 4.550 0.009 0.000 0.325 58 Y C -1.924 174.095 175.900 0.199 0.000 1.054 58 Y CA -1.171 57.027 58.100 0.163 0.000 1.119 58 Y CB 1.018 39.505 38.460 0.044 0.000 1.168 58 Y HN 0.615 nan 8.280 nan 0.000 0.439 59 L N 7.257 128.339 121.223 -0.235 0.000 2.365 59 L HA 0.734 5.078 4.340 0.007 0.000 0.273 59 L C -1.538 175.206 176.870 -0.210 0.000 1.000 59 L CA -0.587 54.193 54.840 -0.101 0.000 0.819 59 L CB 1.535 43.587 42.059 -0.011 0.000 1.284 59 L HN 0.843 nan 8.230 nan 0.000 0.418 60 M N 3.522 123.098 119.600 -0.039 0.000 2.591 60 M HA 0.479 4.963 4.480 0.007 0.000 0.306 60 M C -1.295 175.095 176.300 0.150 0.000 1.190 60 M CA -0.509 54.816 55.300 0.042 0.000 0.889 60 M CB 2.579 35.241 32.600 0.103 0.000 1.728 60 M HN 0.624 nan 8.290 nan 0.000 0.458 61 Q N 0.584 120.484 119.800 0.166 0.000 2.433 61 Q HA 0.726 5.070 4.340 0.007 0.000 0.279 61 Q C -0.851 175.232 176.000 0.138 0.000 1.105 61 Q CA -0.914 54.986 55.803 0.162 0.000 0.815 61 Q CB 2.515 31.345 28.738 0.153 0.000 1.403 61 Q HN 0.822 nan 8.270 nan 0.000 0.435 62 A N 0.068 122.959 122.820 0.119 0.000 2.483 62 A HA 0.488 4.812 4.320 0.007 0.000 0.238 62 A C 1.073 178.712 177.584 0.092 0.000 1.070 62 A CA 1.070 53.164 52.037 0.096 0.000 0.770 62 A CB -0.504 18.543 19.000 0.079 0.000 1.008 62 A HN 1.007 nan 8.150 nan 0.000 0.497 63 G N 0.279 109.129 108.800 0.084 0.000 2.317 63 G HA2 -0.223 3.741 3.960 0.007 0.000 0.227 63 G HA3 -0.223 3.741 3.960 0.007 0.000 0.227 63 G C 0.234 175.184 174.900 0.082 0.000 1.042 63 G CA 0.519 45.665 45.100 0.077 0.000 0.623 63 G HN 0.932 nan 8.290 nan 0.000 0.509 64 Q N 1.540 121.399 119.800 0.098 0.000 2.508 64 Q HA 0.424 4.767 4.340 0.007 0.000 0.247 64 Q C -2.774 173.295 176.000 0.114 0.000 1.047 64 Q CA -1.776 54.087 55.803 0.099 0.000 0.783 64 Q CB 2.159 30.960 28.738 0.105 0.000 1.172 64 Q HN 0.218 nan 8.270 nan 0.000 0.515 65 P HA -0.049 nan 4.420 nan 0.000 0.276 65 P C -0.605 176.770 177.300 0.125 0.000 1.235 65 P CA -0.187 62.979 63.100 0.110 0.000 0.772 65 P CB 0.579 32.324 31.700 0.074 0.000 0.871 66 D N 5.642 126.148 120.400 0.177 0.000 2.382 66 D HA 0.052 4.695 4.640 0.007 0.000 0.259 66 D C -2.040 174.330 176.300 0.117 0.000 1.224 66 D CA -1.740 52.379 54.000 0.199 0.000 0.894 66 D CB 0.212 41.191 40.800 0.298 0.000 1.127 66 D HN 0.183 nan 8.370 nan 0.000 0.487 67 P HA 0.099 nan 4.420 nan 0.000 0.274 67 P C -0.014 177.385 177.300 0.166 0.000 1.246 67 P CA -0.515 62.632 63.100 0.079 0.000 0.795 67 P CB 0.416 32.189 31.700 0.121 0.000 1.006 68 F N 1.855 121.909 119.950 0.173 0.000 2.623 68 F HA 0.009 4.539 4.527 0.006 0.000 0.383 68 F C 1.672 177.647 175.800 0.291 0.000 1.077 68 F CA 1.514 59.611 58.000 0.161 0.000 1.268 68 F CB -0.031 39.008 39.000 0.065 0.000 1.053 68 F HN 0.433 nan 8.300 nan 0.000 0.571 69 H N 1.845 121.090 119.070 0.290 0.000 2.967 69 H HA 0.739 5.301 4.556 0.009 0.000 0.318 69 H C -1.298 173.925 175.328 -0.174 0.000 1.375 69 H CA -1.523 54.587 56.048 0.102 0.000 1.132 69 H CB 1.736 31.445 29.762 -0.087 0.000 1.848 69 H HN 0.702 nan 8.280 nan 0.000 0.524 70 R N 0.169 120.461 120.500 -0.347 0.000 2.716 70 R HA 0.680 5.024 4.340 0.007 0.000 0.271 70 R C -1.409 174.786 176.300 -0.176 0.000 1.028 70 R CA -0.720 55.165 56.100 -0.358 0.000 0.883 70 R CB 1.906 31.696 30.300 -0.849 0.000 1.250 70 R HN 0.589 nan 8.270 nan 0.000 0.465 71 V N -1.945 117.972 119.914 0.004 0.000 3.105 71 V HA 0.560 4.684 4.120 0.007 0.000 0.311 71 V C -0.020 176.057 176.094 -0.028 0.000 1.287 71 V CA -1.102 61.237 62.300 0.065 0.000 1.066 71 V CB 2.165 34.150 31.823 0.271 0.000 1.105 71 V HN 0.889 nan 8.190 nan 0.000 0.462 72 K N -0.083 120.306 120.400 -0.019 0.000 2.358 72 K HA 0.435 4.759 4.320 0.007 0.000 0.197 72 K C 0.139 176.794 176.600 0.092 0.000 1.025 72 K CA 0.143 56.359 56.287 -0.118 0.000 1.104 72 K CB 0.670 32.863 32.500 -0.512 0.000 0.855 72 K HN 0.712 nan 8.250 nan 0.000 0.531 73 S N 0.818 116.625 115.700 0.178 0.000 2.600 73 S HA 0.251 4.725 4.470 0.007 0.000 0.300 73 S C -0.876 173.780 174.600 0.093 0.000 1.087 73 S CA -1.053 57.260 58.200 0.189 0.000 0.965 73 S CB 1.630 64.949 63.200 0.197 0.000 1.089 73 S HN 0.046 nan 8.310 nan 0.000 0.496 74 D N 2.085 122.519 120.400 0.056 0.000 2.488 74 D HA 0.104 4.748 4.640 0.007 0.000 0.238 74 D C 0.020 176.325 176.300 0.008 0.000 1.138 74 D CA 0.569 54.573 54.000 0.007 0.000 0.873 74 D CB 0.364 41.165 40.800 0.002 0.000 1.183 74 D HN 0.528 nan 8.370 nan 0.000 0.458 75 E N 0.558 120.735 120.200 -0.039 0.000 2.165 75 E HA 0.286 4.639 4.350 0.007 0.000 0.266 75 E C -1.151 175.437 176.600 -0.020 0.000 0.889 75 E CA -0.645 55.737 56.400 -0.030 0.000 0.756 75 E CB 0.857 30.558 29.700 0.000 0.000 1.131 75 E HN 0.146 nan 8.360 nan 0.000 0.411 76 T N 4.789 119.318 114.554 -0.043 0.000 2.743 76 T HA 0.341 4.695 4.350 0.007 0.000 0.292 76 T C -0.711 173.974 174.700 -0.024 0.000 0.972 76 T CA -0.269 61.839 62.100 0.013 0.000 0.967 76 T CB 0.002 68.866 68.868 -0.007 0.000 0.926 76 T HN 0.266 nan 8.240 nan 0.000 0.459 77 F N 2.308 122.234 119.950 -0.040 0.000 2.399 77 F HA 0.599 5.129 4.527 0.004 0.000 0.334 77 F C 0.127 175.945 175.800 0.030 0.000 1.097 77 F CA -0.736 57.264 58.000 -0.001 0.000 1.076 77 F CB 1.425 40.425 39.000 -0.000 0.000 1.162 77 F HN 0.168 nan 8.300 nan 0.000 0.495 78 V N 2.942 122.982 119.914 0.209 0.000 2.569 78 V HA 0.169 4.293 4.120 0.007 0.000 0.301 78 V C -0.522 175.712 176.094 0.234 0.000 1.044 78 V CA -0.877 61.534 62.300 0.185 0.000 0.874 78 V CB 1.369 33.244 31.823 0.087 0.000 1.002 78 V HN 0.667 nan 8.190 nan 0.000 0.424 79 H N 4.887 124.074 119.070 0.195 0.000 2.690 79 H HA 0.332 4.891 4.556 0.006 0.000 0.314 79 H C -0.061 175.395 175.328 0.213 0.000 1.069 79 H CA 0.248 56.415 56.048 0.198 0.000 1.436 79 H CB 1.312 31.162 29.762 0.147 0.000 1.462 79 H HN 0.668 nan 8.280 nan 0.000 0.511 80 N N 4.369 123.035 118.700 -0.056 0.000 2.511 80 N HA 0.141 4.884 4.740 0.007 0.000 0.190 80 N C -0.080 175.444 175.510 0.024 0.000 1.037 80 N CA 0.397 53.480 53.050 0.055 0.000 0.895 80 N CB 1.052 39.589 38.487 0.084 0.000 1.149 80 N HN 0.493 nan 8.380 nan 0.000 0.437 81 L N -1.434 119.660 121.223 -0.215 0.000 2.568 81 L HA 0.533 4.876 4.340 0.007 0.000 0.257 81 L C 0.208 176.912 176.870 -0.277 0.000 1.024 81 L CA -0.622 54.177 54.840 -0.068 0.000 0.854 81 L CB 2.293 44.413 42.059 0.102 0.000 1.460 81 L HN 0.376 nan 8.230 nan 0.000 0.409 82 G N 0.277 108.963 108.800 -0.191 0.000 2.587 82 G HA2 0.081 4.045 3.960 0.007 0.000 0.212 82 G HA3 0.081 4.045 3.960 0.007 0.000 0.212 82 G C -0.112 174.702 174.900 -0.144 0.000 1.327 82 G CA -0.344 44.404 45.100 -0.586 0.000 0.898 82 G HN 1.054 nan 8.290 nan 0.000 0.551 83 G N -0.845 107.814 108.800 -0.234 0.000 2.508 83 G HA2 0.615 4.579 3.960 0.007 0.000 0.278 83 G HA3 0.615 4.579 3.960 0.007 0.000 0.278 83 G C 0.596 175.521 174.900 0.042 0.000 1.389 83 G CA 0.879 45.946 45.100 -0.056 0.000 1.050 83 G HN 1.448 nan 8.290 nan 0.000 0.522 84 S N -0.863 114.793 115.700 -0.074 0.000 2.645 84 S HA 0.501 4.975 4.470 0.007 0.000 0.266 84 S C -0.055 174.521 174.600 -0.040 0.000 1.258 84 S CA -0.189 57.958 58.200 -0.088 0.000 0.990 84 S CB 1.065 64.129 63.200 -0.228 0.000 0.967 84 S HN 0.519 nan 8.310 nan 0.000 0.556 85 M N 1.906 121.485 119.600 -0.035 0.000 2.213 85 M HA 0.341 4.825 4.480 0.007 0.000 0.286 85 M C -1.604 174.622 176.300 -0.123 0.000 1.008 85 M CA -0.452 54.828 55.300 -0.032 0.000 0.937 85 M CB 1.092 33.716 32.600 0.040 0.000 1.600 85 M HN 0.434 nan 8.290 nan 0.000 0.450 86 K N 5.727 126.034 120.400 -0.156 0.000 2.297 86 K HA 0.449 4.772 4.320 0.007 0.000 0.286 86 K C -0.887 175.501 176.600 -0.353 0.000 1.053 86 K CA -0.056 56.067 56.287 -0.274 0.000 0.940 86 K CB 0.945 33.247 32.500 -0.331 0.000 1.019 86 K HN 0.685 nan 8.250 nan 0.000 0.475 87 I N 4.756 125.100 120.570 -0.377 0.000 2.371 87 I HA 0.117 4.291 4.170 0.007 0.000 0.282 87 I C 0.143 176.066 176.117 -0.324 0.000 1.031 87 I CA -0.744 60.342 61.300 -0.357 0.000 1.180 87 I CB 0.514 38.247 38.000 -0.445 0.000 1.336 87 I HN 0.409 nan 8.210 nan 0.000 0.467 88 H N 7.470 126.495 119.070 -0.075 0.000 2.764 88 H HA 0.450 5.009 4.556 0.005 0.000 0.341 88 H C -0.346 174.970 175.328 -0.021 0.000 1.072 88 H CA 0.234 56.266 56.048 -0.027 0.000 1.444 88 H CB 1.241 31.084 29.762 0.135 0.000 1.458 88 H HN 0.448 nan 8.280 nan 0.000 0.572 89 M N 4.145 123.688 119.600 -0.096 0.000 2.213 89 M HA 0.353 4.837 4.480 0.007 0.000 0.286 89 M C -0.592 175.607 176.300 -0.168 0.000 1.008 89 M CA -0.356 54.874 55.300 -0.116 0.000 0.937 89 M CB 2.172 34.547 32.600 -0.376 0.000 1.600 89 M HN 0.292 nan 8.290 nan 0.000 0.450 90 I N 3.529 124.077 120.570 -0.036 0.000 2.312 90 I HA 0.321 4.495 4.170 0.007 0.000 0.290 90 I C 0.124 176.153 176.117 -0.146 0.000 1.008 90 I CA -0.619 60.577 61.300 -0.173 0.000 1.226 90 I CB 0.549 38.288 38.000 -0.436 0.000 1.371 90 I HN 0.607 nan 8.210 nan 0.000 0.468 91 H N 6.597 125.622 119.070 -0.076 0.000 2.508 91 H HA 0.179 4.740 4.556 0.009 0.000 0.358 91 H C -1.611 173.745 175.328 0.048 0.000 1.212 91 H CA -1.749 54.295 56.048 -0.007 0.000 1.356 91 H CB 0.937 30.695 29.762 -0.008 0.000 1.525 91 H HN 0.330 nan 8.280 nan 0.000 0.578 92 P HA -0.164 nan 4.420 nan 0.000 0.219 92 P C 0.802 178.264 177.300 0.270 0.000 1.146 92 P CA 1.420 64.672 63.100 0.254 0.000 0.808 92 P CB 0.070 31.865 31.700 0.158 0.000 0.779 93 D N -1.926 118.599 120.400 0.208 0.000 2.363 93 D HA 0.056 4.700 4.640 0.007 0.000 0.226 93 D C 1.473 177.910 176.300 0.229 0.000 1.020 93 D CA 0.796 54.901 54.000 0.174 0.000 0.892 93 D CB -0.959 39.901 40.800 0.101 0.000 0.900 93 D HN 0.251 nan 8.370 nan 0.000 0.531 94 G N -0.157 108.827 108.800 0.306 0.000 2.213 94 G HA2 -0.280 3.684 3.960 0.007 0.000 0.236 94 G HA3 -0.280 3.684 3.960 0.007 0.000 0.236 94 G C 0.443 175.535 174.900 0.319 0.000 0.991 94 G CA 0.286 45.608 45.100 0.371 0.000 0.629 94 G HN 0.802 nan 8.290 nan 0.000 0.517 95 S N -0.433 115.408 115.700 0.235 0.000 2.593 95 S HA 0.605 5.079 4.470 0.007 0.000 0.269 95 S C -0.325 174.413 174.600 0.231 0.000 1.334 95 S CA -0.174 58.167 58.200 0.234 0.000 1.015 95 S CB 1.845 65.086 63.200 0.069 0.000 0.912 95 S HN 1.281 nan 8.310 nan 0.000 0.541 96 Y N 1.396 121.724 120.300 0.046 0.000 2.364 96 Y HA 0.580 5.135 4.550 0.008 0.000 0.340 96 Y C -0.205 175.731 175.900 0.061 0.000 0.975 96 Y CA -0.261 57.783 58.100 -0.094 0.000 1.089 96 Y CB 1.538 39.767 38.460 -0.385 0.000 1.192 96 Y HN 1.091 nan 8.280 nan 0.000 0.454 97 S N 4.335 119.665 115.700 -0.617 0.000 2.697 97 S HA 0.741 5.215 4.470 0.007 0.000 0.289 97 S C -1.593 172.557 174.600 -0.750 0.000 1.149 97 S CA -0.880 57.050 58.200 -0.450 0.000 0.850 97 S CB 1.555 64.714 63.200 -0.068 0.000 1.151 97 S HN 0.923 nan 8.310 nan 0.000 0.491 98 C N 1.498 120.596 119.300 -0.338 0.000 2.516 98 C HA 0.802 5.266 4.460 0.007 0.000 0.338 98 C C -0.544 174.348 174.990 -0.163 0.000 1.132 98 C CA -0.070 58.803 59.018 -0.242 0.000 1.310 98 C CB 0.607 28.322 27.740 -0.043 0.000 1.898 98 C HN 0.917 nan 8.230 nan 0.000 0.452 99 S N 5.390 120.973 115.700 -0.195 0.000 2.509 99 S HA 0.670 5.144 4.470 0.007 0.000 0.297 99 S C -0.533 173.961 174.600 -0.176 0.000 1.118 99 S CA -0.504 57.599 58.200 -0.162 0.000 1.074 99 S CB 1.013 64.112 63.200 -0.167 0.000 1.038 99 S HN 0.634 nan 8.310 nan 0.000 0.498 100 I N 3.555 124.043 120.570 -0.137 0.000 2.297 100 I HA 0.280 4.454 4.170 0.007 0.000 0.291 100 I C -0.353 175.682 176.117 -0.135 0.000 1.033 100 I CA -0.616 60.600 61.300 -0.139 0.000 1.253 100 I CB 0.520 38.450 38.000 -0.117 0.000 1.396 100 I HN 0.452 nan 8.210 nan 0.000 0.476 101 L N 7.177 128.322 121.223 -0.129 0.000 2.281 101 L HA 0.766 5.110 4.340 0.007 0.000 0.285 101 L C 0.345 177.146 176.870 -0.115 0.000 1.074 101 L CA 0.825 55.619 54.840 -0.077 0.000 0.817 101 L CB 0.680 42.740 42.059 0.001 0.000 1.168 101 L HN 0.818 nan 8.230 nan 0.000 0.434 102 G N 3.425 112.021 108.800 -0.340 0.000 2.356 102 G HA2 0.073 4.037 3.960 0.007 0.000 0.281 102 G HA3 0.073 4.037 3.960 0.007 0.000 0.281 102 G C -1.742 172.584 174.900 -0.957 0.000 1.246 102 G CA -0.787 43.834 45.100 -0.799 0.000 0.889 102 G HN 0.613 nan 8.290 nan 0.000 0.486 103 N N 1.414 119.660 118.700 -0.758 0.000 2.469 103 N HA 0.476 5.220 4.740 0.007 0.000 0.253 103 N C -1.151 174.211 175.510 -0.247 0.000 0.970 103 N CA -2.360 50.331 53.050 -0.598 0.000 0.940 103 N CB 2.344 40.685 38.487 -0.243 0.000 1.128 103 N HN 0.101 nan 8.380 nan 0.000 0.503 104 P HA -0.106 nan 4.420 nan 0.000 0.222 104 P C 1.338 178.609 177.300 -0.048 0.000 1.147 104 P CA 0.840 63.896 63.100 -0.074 0.000 0.790 104 P CB 0.422 32.100 31.700 -0.037 0.000 0.780 105 L N -0.677 120.531 121.223 -0.026 0.000 2.265 105 L HA -0.127 4.217 4.340 0.007 0.000 0.215 105 L C 2.273 179.089 176.870 -0.090 0.000 1.117 105 L CA 1.356 56.178 54.840 -0.031 0.000 0.782 105 L CB -0.638 41.424 42.059 0.005 0.000 0.914 105 L HN 0.000 nan 8.230 nan 0.000 0.441 106 E N -1.790 118.320 120.200 -0.149 0.000 2.364 106 E HA 0.140 4.494 4.350 0.007 0.000 0.203 106 E C -0.101 176.130 176.600 -0.615 0.000 0.888 106 E CA 0.424 56.621 56.400 -0.338 0.000 0.989 106 E CB 0.539 30.051 29.700 -0.314 0.000 0.985 106 E HN 0.479 nan 8.360 nan 0.000 0.499 107 H N -0.008 119.015 119.070 -0.078 0.000 3.172 107 H HA 0.198 4.758 4.556 0.006 0.000 0.322 107 H C -2.050 173.231 175.328 -0.078 0.000 1.003 107 H CA -1.503 54.500 56.048 -0.075 0.000 1.466 107 H CB 1.916 31.624 29.762 -0.091 0.000 1.673 107 H HN -0.139 nan 8.280 nan 0.000 0.512 108 P HA -0.175 nan 4.420 nan 0.000 0.225 108 P C 1.207 178.503 177.300 -0.006 0.000 1.148 108 P CA 0.963 64.059 63.100 -0.006 0.000 0.779 108 P CB 0.509 32.206 31.700 -0.007 0.000 0.780 109 E N -0.564 119.638 120.200 0.003 0.000 2.474 109 E HA 0.143 4.497 4.350 0.007 0.000 0.195 109 E C 0.485 177.059 176.600 -0.042 0.000 1.039 109 E CA -0.116 56.275 56.400 -0.016 0.000 0.881 109 E CB -0.358 29.335 29.700 -0.011 0.000 0.970 109 E HN 0.006 nan 8.360 nan 0.000 0.486 110 A N 1.667 124.454 122.820 -0.055 0.000 2.316 110 A HA 0.592 4.916 4.320 0.007 0.000 0.284 110 A C -0.076 177.425 177.584 -0.139 0.000 1.115 110 A CA -0.567 51.402 52.037 -0.115 0.000 0.812 110 A CB 0.616 19.525 19.000 -0.151 0.000 1.064 110 A HN 0.034 nan 8.150 nan 0.000 0.489 111 R N 0.202 120.612 120.500 -0.150 0.000 2.750 111 R HA 0.327 4.671 4.340 0.007 0.000 0.281 111 R C -0.230 175.988 176.300 -0.136 0.000 0.972 111 R CA -0.562 55.469 56.100 -0.114 0.000 0.912 111 R CB 0.895 31.171 30.300 -0.040 0.000 1.187 111 R HN 0.913 nan 8.270 nan 0.000 0.464 112 H N 0.148 119.207 119.070 -0.017 0.000 2.546 112 H HA 0.051 4.611 4.556 0.006 0.000 0.277 112 H C -0.080 175.292 175.328 0.072 0.000 1.004 112 H CA 1.047 57.113 56.048 0.031 0.000 1.231 112 H CB 0.486 30.272 29.762 0.039 0.000 1.382 112 H HN 0.242 nan 8.280 nan 0.000 0.580 113 Q N 0.328 120.209 119.800 0.136 0.000 2.347 113 Q HA 0.559 4.903 4.340 0.007 0.000 0.271 113 Q C -1.390 174.649 176.000 0.065 0.000 1.064 113 Q CA -0.748 55.121 55.803 0.110 0.000 0.800 113 Q CB 3.616 32.403 28.738 0.081 0.000 1.304 113 Q HN -0.050 nan 8.270 nan 0.000 0.438 114 V N 2.176 122.139 119.914 0.081 0.000 2.623 114 V HA 0.387 4.511 4.120 0.007 0.000 0.304 114 V C -0.805 175.314 176.094 0.042 0.000 1.054 114 V CA -0.785 61.524 62.300 0.015 0.000 0.882 114 V CB 2.199 33.975 31.823 -0.077 0.000 1.002 114 V HN 0.543 nan 8.190 nan 0.000 0.424 115 V N 5.356 125.265 119.914 -0.008 0.000 2.370 115 V HA 0.404 4.527 4.120 0.007 0.000 0.283 115 V C -0.092 175.948 176.094 -0.090 0.000 1.023 115 V CA -0.586 61.705 62.300 -0.016 0.000 0.857 115 V CB 1.883 33.697 31.823 -0.014 0.000 0.985 115 V HN 0.617 nan 8.190 nan 0.000 0.443 116 V N 8.372 128.193 119.914 -0.156 0.000 2.368 116 V HA 0.276 4.400 4.120 0.007 0.000 0.266 116 V C -2.122 173.829 176.094 -0.238 0.000 1.045 116 V CA -1.865 60.239 62.300 -0.326 0.000 0.899 116 V CB 1.191 32.563 31.823 -0.751 0.000 1.006 116 V HN 0.731 nan 8.190 nan 0.000 0.470 117 P HA 0.063 nan 4.420 nan 0.000 0.266 117 P C -0.039 177.208 177.300 -0.088 0.000 1.193 117 P CA -0.218 62.833 63.100 -0.081 0.000 0.770 117 P CB 0.361 32.049 31.700 -0.020 0.000 0.836 118 R N 3.174 123.651 120.500 -0.039 0.000 2.640 118 R HA 0.130 4.474 4.340 0.007 0.000 0.270 118 R C 0.297 176.559 176.300 -0.065 0.000 1.024 118 R CA -0.079 56.004 56.100 -0.030 0.000 1.085 118 R CB -0.010 30.291 30.300 0.001 0.000 0.963 118 R HN 0.511 nan 8.270 nan 0.000 0.426 119 R N -1.156 119.280 120.500 -0.107 0.000 3.603 119 R HA -0.138 4.206 4.340 0.007 0.000 0.479 119 R C -0.251 175.912 176.300 -0.228 0.000 0.745 119 R CA 1.067 57.055 56.100 -0.186 0.000 1.476 119 R CB -1.835 28.394 30.300 -0.117 0.000 2.147 119 R HN 0.522 nan 8.270 nan 0.000 0.447 120 V N 1.409 121.230 119.914 -0.154 0.000 2.637 120 V HA 0.017 4.141 4.120 0.007 0.000 0.296 120 V C 0.552 176.622 176.094 -0.039 0.000 1.046 120 V CA 0.417 62.625 62.300 -0.153 0.000 1.066 120 V CB 0.357 32.019 31.823 -0.269 0.000 0.968 120 V HN 0.109 nan 8.190 nan 0.000 0.483 121 W N 6.255 127.574 121.300 0.032 0.000 2.322 121 W HA 0.572 5.235 4.660 0.005 0.000 0.307 121 W C -0.106 176.602 176.519 0.315 0.000 1.220 121 W CA -0.301 57.116 57.345 0.119 0.000 1.210 121 W CB 0.792 30.253 29.460 0.001 0.000 1.223 121 W HN 0.557 nan 8.180 nan 0.000 0.511 122 F N 1.416 121.478 119.950 0.187 0.000 2.629 122 F HA 0.958 5.489 4.527 0.007 0.000 0.316 122 F C -0.673 175.014 175.800 -0.188 0.000 1.081 122 F CA -2.293 55.721 58.000 0.023 0.000 0.954 122 F CB 0.999 39.908 39.000 -0.152 0.000 1.337 122 F HN 0.369 nan 8.300 nan 0.000 0.474 123 A N 1.672 124.381 122.820 -0.184 0.000 2.606 123 A HA 0.778 5.102 4.320 0.007 0.000 0.293 123 A C -1.783 175.787 177.584 -0.023 0.000 1.082 123 A CA -0.764 51.100 52.037 -0.290 0.000 0.685 123 A CB 2.099 20.536 19.000 -0.939 0.000 1.284 123 A HN 1.028 nan 8.150 nan 0.000 0.408 124 Q N 0.832 120.667 119.800 0.060 0.000 2.379 124 Q HA 0.675 5.019 4.340 0.007 0.000 0.278 124 Q C -1.311 174.752 176.000 0.106 0.000 1.068 124 Q CA -0.642 55.196 55.803 0.058 0.000 0.816 124 Q CB 2.342 31.119 28.738 0.065 0.000 1.387 124 Q HN 0.935 nan 8.270 nan 0.000 0.413 125 E N 0.159 120.392 120.200 0.055 0.000 2.408 125 E HA 0.716 5.070 4.350 0.007 0.000 0.275 125 E C -1.011 175.618 176.600 0.048 0.000 0.935 125 E CA -1.005 55.447 56.400 0.088 0.000 0.775 125 E CB 2.525 32.301 29.700 0.128 0.000 1.277 125 E HN 0.556 nan 8.360 nan 0.000 0.455 126 V N -1.109 118.843 119.914 0.064 0.000 2.962 126 V HA 0.427 4.551 4.120 0.007 0.000 0.313 126 V C -0.439 175.678 176.094 0.037 0.000 1.099 126 V CA -0.697 61.626 62.300 0.038 0.000 0.971 126 V CB 1.956 33.813 31.823 0.056 0.000 1.028 126 V HN 0.786 nan 8.190 nan 0.000 0.430 127 D N 1.847 122.253 120.400 0.010 0.000 2.327 127 D HA 0.218 4.862 4.640 0.007 0.000 0.205 127 D C 1.237 177.558 176.300 0.037 0.000 0.989 127 D CA 1.651 55.662 54.000 0.018 0.000 0.873 127 D CB 1.031 41.828 40.800 -0.005 0.000 0.955 127 D HN 0.856 nan 8.370 nan 0.000 0.515 128 G N -0.637 108.184 108.800 0.035 0.000 2.474 128 G HA2 0.347 4.311 3.960 0.007 0.000 0.205 128 G HA3 0.347 4.311 3.960 0.007 0.000 0.205 128 G C -0.622 174.373 174.900 0.158 0.000 1.934 128 G CA -0.052 45.096 45.100 0.081 0.000 0.713 128 G HN 0.247 nan 8.290 nan 0.000 0.773 129 Y N -1.449 118.868 120.300 0.027 0.000 2.609 129 Y HA 0.692 5.246 4.550 0.007 0.000 0.336 129 Y C -1.358 174.558 175.900 0.027 0.000 1.129 129 Y CA -2.203 55.907 58.100 0.017 0.000 1.040 129 Y CB 1.346 39.797 38.460 -0.015 0.000 1.310 129 Y HN 0.580 nan 8.280 nan 0.000 0.460 130 C N 4.661 123.941 119.300 -0.033 0.000 2.701 130 C HA 0.736 5.200 4.460 0.007 0.000 0.336 130 C C -1.707 173.319 174.990 0.060 0.000 1.123 130 C CA -0.722 58.202 59.018 -0.157 0.000 1.326 130 C CB 0.554 28.280 27.740 -0.023 0.000 1.833 130 C HN 1.052 nan 8.230 nan 0.000 0.473 131 L N 5.999 127.227 121.223 0.009 0.000 2.275 131 L HA 0.859 5.203 4.340 0.007 0.000 0.288 131 L C 0.135 177.012 176.870 0.011 0.000 1.046 131 L CA 0.417 55.305 54.840 0.080 0.000 0.805 131 L CB 1.244 43.378 42.059 0.124 0.000 1.193 131 L HN 0.989 nan 8.230 nan 0.000 0.426 132 A N 3.230 126.141 122.820 0.152 0.000 2.413 132 A HA 0.840 5.163 4.320 0.007 0.000 0.307 132 A C -0.693 176.992 177.584 0.168 0.000 1.087 132 A CA -0.600 51.543 52.037 0.176 0.000 0.750 132 A CB 1.409 20.608 19.000 0.331 0.000 1.296 132 A HN 0.654 nan 8.150 nan 0.000 0.423 133 S N -0.053 115.681 115.700 0.058 0.000 2.489 133 S HA 0.591 5.065 4.470 0.007 0.000 0.291 133 S C -0.613 173.899 174.600 -0.146 0.000 1.151 133 S CA -0.413 57.726 58.200 -0.102 0.000 1.082 133 S CB 1.217 64.311 63.200 -0.177 0.000 1.019 133 S HN 0.628 nan 8.310 nan 0.000 0.492 134 V N 4.745 124.518 119.914 -0.235 0.000 2.483 134 V HA 0.488 4.612 4.120 0.007 0.000 0.297 134 V C -0.874 175.057 176.094 -0.272 0.000 1.027 134 V CA -0.643 61.416 62.300 -0.402 0.000 0.855 134 V CB 1.269 32.691 31.823 -0.669 0.000 0.995 134 V HN 0.665 nan 8.190 nan 0.000 0.424 135 L N 5.209 126.306 121.223 -0.210 0.000 2.342 135 L HA 0.831 5.174 4.340 0.007 0.000 0.271 135 L C -0.510 176.319 176.870 -0.069 0.000 1.008 135 L CA -0.646 54.129 54.840 -0.110 0.000 0.818 135 L CB 2.185 44.201 42.059 -0.071 0.000 1.296 135 L HN 0.372 nan 8.230 nan 0.000 0.427 136 V N 1.160 121.068 119.914 -0.010 0.000 2.686 136 V HA 0.894 5.018 4.120 0.007 0.000 0.306 136 V C -0.737 175.378 176.094 0.035 0.000 1.065 136 V CA -0.570 61.752 62.300 0.037 0.000 0.894 136 V CB 1.773 33.663 31.823 0.112 0.000 1.004 136 V HN 0.841 nan 8.190 nan 0.000 0.424 137 A N 5.952 128.787 122.820 0.024 0.000 2.408 137 A HA 0.919 5.243 4.320 0.007 0.000 0.295 137 A C -3.055 174.518 177.584 -0.017 0.000 1.040 137 A CA -1.538 50.493 52.037 -0.010 0.000 0.707 137 A CB 1.748 20.742 19.000 -0.010 0.000 1.235 137 A HN 0.605 nan 8.150 nan 0.000 0.418 138 P HA 0.257 nan 4.420 nan 0.000 0.269 138 P C 0.764 177.993 177.300 -0.118 0.000 1.217 138 P CA 0.434 63.391 63.100 -0.238 0.000 0.783 138 P CB 0.670 31.951 31.700 -0.698 0.000 0.898 139 G N 1.087 109.825 108.800 -0.103 0.000 2.569 139 G HA2 0.225 4.189 3.960 0.007 0.000 0.249 139 G HA3 0.225 4.189 3.960 0.007 0.000 0.249 139 G C -0.738 174.186 174.900 0.040 0.000 1.216 139 G CA -0.414 44.680 45.100 -0.009 0.000 0.845 139 G HN 0.398 nan 8.290 nan 0.000 0.568 140 F N 1.130 121.046 119.950 -0.058 0.000 2.563 140 F HA 0.335 4.866 4.527 0.005 0.000 0.363 140 F C 0.217 175.964 175.800 -0.089 0.000 1.123 140 F CA 0.240 58.196 58.000 -0.073 0.000 1.307 140 F CB 0.914 39.830 39.000 -0.140 0.000 1.115 140 F HN 0.363 nan 8.300 nan 0.000 0.592 141 D N 4.883 124.805 120.400 -0.797 0.000 2.927 141 D HA 0.086 4.730 4.640 0.007 0.000 0.219 141 D C 0.176 176.007 176.300 -0.782 0.000 1.248 141 D CA -0.466 53.226 54.000 -0.514 0.000 0.861 141 D CB 0.907 41.610 40.800 -0.161 0.000 1.677 141 D HN 0.471 nan 8.370 nan 0.000 0.511 142 F N 1.939 121.656 119.950 -0.389 0.000 2.250 142 F HA -0.088 4.443 4.527 0.007 0.000 0.301 142 F C 2.209 177.962 175.800 -0.078 0.000 1.077 142 F CA 0.878 58.748 58.000 -0.215 0.000 1.348 142 F CB 0.251 39.242 39.000 -0.015 0.000 1.040 142 F HN 0.264 nan 8.300 nan 0.000 0.509 143 K N -0.173 120.277 120.400 0.084 0.000 2.360 143 K HA -0.144 4.180 4.320 0.007 0.000 0.201 143 K C 0.804 177.414 176.600 0.018 0.000 1.046 143 K CA 1.222 57.548 56.287 0.065 0.000 0.945 143 K CB -0.090 32.438 32.500 0.046 0.000 0.750 143 K HN 0.185 nan 8.250 nan 0.000 0.464 144 D N -0.779 119.592 120.400 -0.048 0.000 2.369 144 D HA 0.005 4.649 4.640 0.007 0.000 0.211 144 D C -0.404 175.882 176.300 -0.024 0.000 1.077 144 D CA 0.005 53.961 54.000 -0.073 0.000 0.842 144 D CB 0.176 40.940 40.800 -0.060 0.000 0.947 144 D HN 0.050 nan 8.370 nan 0.000 0.509 145 F N 1.650 121.528 119.950 -0.121 0.000 2.404 145 F HA 0.410 4.942 4.527 0.008 0.000 0.339 145 F C -0.324 175.524 175.800 0.080 0.000 1.105 145 F CA -0.516 57.483 58.000 -0.001 0.000 1.087 145 F CB 1.234 40.283 39.000 0.082 0.000 1.143 145 F HN -0.389 nan 8.300 nan 0.000 0.491 146 S N 6.616 121.892 115.700 -0.706 0.000 2.561 146 S HA 0.484 4.958 4.470 0.007 0.000 0.303 146 S C -1.292 172.896 174.600 -0.686 0.000 1.110 146 S CA -0.591 57.307 58.200 -0.503 0.000 1.034 146 S CB 1.496 64.575 63.200 -0.202 0.000 1.010 146 S HN 0.719 nan 8.310 nan 0.000 0.482 147 L N 3.734 124.708 121.223 -0.416 0.000 2.276 147 L HA 0.702 5.046 4.340 0.007 0.000 0.286 147 L C 0.553 177.514 176.870 0.151 0.000 1.061 147 L CA 0.168 54.963 54.840 -0.075 0.000 0.807 147 L CB 0.434 42.570 42.059 0.129 0.000 1.177 147 L HN 0.729 nan 8.230 nan 0.000 0.429 148 G N 4.104 113.049 108.800 0.240 0.000 2.415 148 G HA2 0.289 4.253 3.960 0.007 0.000 0.269 148 G HA3 0.289 4.253 3.960 0.007 0.000 0.269 148 G C -0.690 174.182 174.900 -0.047 0.000 1.209 148 G CA -0.628 44.453 45.100 -0.032 0.000 0.835 148 G HN 0.660 nan 8.290 nan 0.000 0.534 149 K N 1.626 121.962 120.400 -0.106 0.000 2.211 149 K HA 0.188 4.512 4.320 0.007 0.000 0.275 149 K C 1.286 177.830 176.600 -0.093 0.000 1.024 149 K CA -0.641 55.609 56.287 -0.061 0.000 0.887 149 K CB 2.255 34.729 32.500 -0.043 0.000 1.084 149 K HN 0.621 nan 8.250 nan 0.000 0.463 150 R N 2.635 123.106 120.500 -0.047 0.000 2.162 150 R HA -0.280 4.064 4.340 0.007 0.000 0.245 150 R C 1.826 178.081 176.300 -0.076 0.000 1.129 150 R CA 2.541 58.612 56.100 -0.048 0.000 0.940 150 R CB 0.018 30.309 30.300 -0.015 0.000 0.875 150 R HN 0.761 nan 8.270 nan 0.000 0.437 151 E N 0.355 120.518 120.200 -0.063 0.000 2.106 151 E HA -0.214 4.140 4.350 0.007 0.000 0.192 151 E C 1.639 178.186 176.600 -0.089 0.000 0.984 151 E CA 1.575 57.936 56.400 -0.064 0.000 0.806 151 E CB -0.382 29.291 29.700 -0.045 0.000 0.750 151 E HN 0.586 nan 8.360 nan 0.000 0.458 152 E N 0.705 120.842 120.200 -0.105 0.000 2.150 152 E HA -0.009 4.345 4.350 0.007 0.000 0.193 152 E C 2.335 178.820 176.600 -0.192 0.000 0.985 152 E CA 0.702 57.023 56.400 -0.131 0.000 0.814 152 E CB -0.034 29.598 29.700 -0.114 0.000 0.752 152 E HN 0.215 nan 8.360 nan 0.000 0.466 153 L N 0.311 121.394 121.223 -0.233 0.000 2.072 153 L HA -0.117 4.227 4.340 0.007 0.000 0.205 153 L C 2.296 179.078 176.870 -0.147 0.000 1.079 153 L CA 0.676 55.357 54.840 -0.265 0.000 0.752 153 L CB -0.156 41.669 42.059 -0.390 0.000 0.906 153 L HN 0.169 nan 8.230 nan 0.000 0.436 154 I N 0.015 120.512 120.570 -0.122 0.000 2.179 154 I HA -0.346 3.828 4.170 0.007 0.000 0.242 154 I C 2.687 178.743 176.117 -0.101 0.000 1.088 154 I CA 1.415 62.666 61.300 -0.082 0.000 1.357 154 I CB -0.213 37.748 38.000 -0.064 0.000 1.051 154 I HN 0.219 nan 8.210 nan 0.000 0.409 155 K N 0.838 121.165 120.400 -0.121 0.000 2.057 155 K HA -0.274 4.050 4.320 0.007 0.000 0.207 155 K C 2.101 178.582 176.600 -0.198 0.000 1.049 155 K CA 1.865 58.073 56.287 -0.131 0.000 0.931 155 K CB -0.087 32.345 32.500 -0.114 0.000 0.714 155 K HN 0.315 nan 8.250 nan 0.000 0.440 156 E N -0.761 119.258 120.200 -0.302 0.000 2.072 156 E HA -0.146 4.208 4.350 0.007 0.000 0.190 156 E C -0.227 175.917 176.600 -0.760 0.000 0.982 156 E CA 0.873 56.922 56.400 -0.584 0.000 0.803 156 E CB 0.217 29.465 29.700 -0.753 0.000 0.755 156 E HN 0.347 nan 8.360 nan 0.000 0.453 157 Y N -0.265 119.980 120.300 -0.092 0.000 2.495 157 Y HA 0.281 4.832 4.550 0.002 0.000 0.362 157 Y C -2.003 173.834 175.900 -0.106 0.000 0.956 157 Y CA -2.183 55.877 58.100 -0.067 0.000 1.127 157 Y CB 1.173 39.637 38.460 0.008 0.000 1.173 157 Y HN 0.103 nan 8.280 nan 0.000 0.639 158 P HA -0.249 nan 4.420 nan 0.000 0.218 158 P C 1.185 178.434 177.300 -0.085 0.000 1.148 158 P CA 1.507 64.572 63.100 -0.057 0.000 0.822 158 P CB 0.399 32.059 31.700 -0.068 0.000 0.784 159 Q N -0.919 118.786 119.800 -0.159 0.000 2.515 159 Q HA -0.138 4.206 4.340 0.007 0.000 0.212 159 Q C 0.391 176.173 176.000 -0.363 0.000 0.970 159 Q CA 1.239 56.882 55.803 -0.267 0.000 0.941 159 Q CB -0.803 27.723 28.738 -0.354 0.000 0.998 159 Q HN 0.433 nan 8.270 nan 0.000 0.518 160 H N 0.137 119.196 119.070 -0.018 0.000 2.567 160 H HA 0.276 4.834 4.556 0.004 0.000 0.267 160 H C 1.285 176.565 175.328 -0.080 0.000 1.148 160 H CA -0.174 55.832 56.048 -0.070 0.000 1.031 160 H CB 0.400 30.120 29.762 -0.070 0.000 1.691 160 H HN 0.294 nan 8.280 nan 0.000 0.588 161 R N 1.019 121.526 120.500 0.013 0.000 2.113 161 R HA -0.165 4.179 4.340 0.007 0.000 0.244 161 R C 0.887 177.186 176.300 -0.003 0.000 1.142 161 R CA 2.108 58.204 56.100 -0.007 0.000 0.953 161 R CB 0.219 30.505 30.300 -0.023 0.000 0.860 161 R HN 0.131 nan 8.270 nan 0.000 0.438 162 D N -0.174 120.219 120.400 -0.011 0.000 2.092 162 D HA -0.169 4.475 4.640 0.007 0.000 0.193 162 D C 1.829 178.122 176.300 -0.012 0.000 0.994 162 D CA 1.415 55.405 54.000 -0.017 0.000 0.828 162 D CB -0.466 40.314 40.800 -0.034 0.000 0.963 162 D HN 0.168 nan 8.370 nan 0.000 0.450 163 V N 0.854 120.752 119.914 -0.027 0.000 2.548 163 V HA -0.139 3.985 4.120 0.007 0.000 0.249 163 V C 2.244 178.443 176.094 0.175 0.000 1.055 163 V CA 0.868 63.158 62.300 -0.017 0.000 1.065 163 V CB -0.234 31.520 31.823 -0.114 0.000 0.681 163 V HN 0.143 nan 8.190 nan 0.000 0.462 164 I N -0.722 119.922 120.570 0.123 0.000 2.286 164 I HA -0.229 3.945 4.170 0.007 0.000 0.248 164 I C 2.532 178.729 176.117 0.134 0.000 1.115 164 I CA 1.314 62.694 61.300 0.133 0.000 1.392 164 I CB -0.376 37.578 38.000 -0.076 0.000 1.065 164 I HN 0.284 nan 8.210 nan 0.000 0.418 165 M N 0.080 119.719 119.600 0.066 0.000 2.077 165 M HA -0.186 4.298 4.480 0.007 0.000 0.261 165 M C 2.440 178.773 176.300 0.054 0.000 1.070 165 M CA 1.623 56.950 55.300 0.045 0.000 1.125 165 M CB -1.282 31.330 32.600 0.020 0.000 1.339 165 M HN 0.175 nan 8.290 nan 0.000 0.409 166 R N -0.461 120.066 120.500 0.045 0.000 2.159 166 R HA -0.137 4.207 4.340 0.007 0.000 0.237 166 R C 0.633 176.958 176.300 0.042 0.000 1.131 166 R CA 1.364 57.484 56.100 0.032 0.000 0.982 166 R CB 0.042 30.343 30.300 0.002 0.000 0.868 166 R HN 0.414 nan 8.270 nan 0.000 0.453 167 C N 0.714 120.060 119.300 0.077 0.000 2.741 167 C HA 0.341 4.805 4.460 0.007 0.000 0.267 167 C C -0.213 174.858 174.990 0.135 0.000 1.549 167 C CA -0.636 58.401 59.018 0.032 0.000 1.772 167 C CB -0.312 27.290 27.740 -0.231 0.000 2.962 167 C HN 0.494 nan 8.230 nan 0.000 0.514 168 T N -1.831 112.804 114.554 0.134 0.000 2.896 168 T HA 0.661 5.015 4.350 0.007 0.000 0.297 168 T C -0.302 174.442 174.700 0.073 0.000 1.108 168 T CA -0.226 61.947 62.100 0.121 0.000 1.004 168 T CB 1.673 70.610 68.868 0.114 0.000 1.159 168 T HN 0.273 nan 8.240 nan 0.000 0.499 169 S N 1.338 117.075 115.700 0.061 0.000 2.632 169 S HA 0.609 5.083 4.470 0.007 0.000 0.271 169 S C 0.715 175.333 174.600 0.031 0.000 1.260 169 S CA -0.166 58.059 58.200 0.042 0.000 1.010 169 S CB 0.442 63.665 63.200 0.038 0.000 0.965 169 S HN 1.460 nan 8.310 nan 0.000 0.534 170 S N 0.000 115.714 115.700 0.023 0.000 2.498 170 S HA 0.000 4.474 4.470 0.007 0.000 0.327 170 S CA 0.000 58.209 58.200 0.015 0.000 1.107 170 S CB 0.000 63.207 63.200 0.012 0.000 0.593 170 S HN 0.000 nan 8.310 nan 0.000 0.517