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 1we0_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLIGTEVQPF RAQAFQSGKD FFEVTEADLK GKWSIVVFYP ADFSFVCPTE DATA SEQUENCE LEDVQKEYAE LKKLGVEVYS VSTDTHFVHK AWHENSPAVG SIEYIMIGDP DATA SEQUENCE SQTISRQFDV LNEETGLADR GTFIIDPDGV IQAIEINADG IGRDASTLIN DATA SEQUENCE KVKAAQYVRE NPGEVC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.608 174.600 0.014 0.000 1.055 1 S CA 0.000 58.209 58.200 0.016 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 L N 0.829 122.068 121.223 0.026 0.000 2.622 2 L HA 0.241 4.581 4.340 -0.000 0.000 0.233 2 L C 0.880 177.762 176.870 0.020 0.000 1.156 2 L CA 0.153 54.995 54.840 0.002 0.000 0.866 2 L CB -0.458 41.592 42.059 -0.015 0.000 0.980 2 L HN 0.682 nan 8.230 nan 0.000 0.448 3 I N 1.099 121.693 120.570 0.042 0.000 2.742 3 I HA 0.133 4.303 4.170 -0.000 0.000 0.287 3 I C 1.323 177.456 176.117 0.027 0.000 1.186 3 I CA 0.897 62.226 61.300 0.048 0.000 1.417 3 I CB 0.249 38.275 38.000 0.044 0.000 1.377 3 I HN 0.305 nan 8.210 nan 0.000 0.556 4 G N 3.379 112.196 108.800 0.028 0.000 2.176 4 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 4 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 4 G C 0.420 175.311 174.900 -0.013 0.000 0.979 4 G CA 0.417 45.524 45.100 0.011 0.000 0.641 4 G HN 1.056 nan 8.290 nan 0.000 0.530 5 T N -1.897 112.639 114.554 -0.029 0.000 2.847 5 T HA 0.645 4.995 4.350 -0.000 0.000 0.279 5 T C -0.044 174.608 174.700 -0.080 0.000 0.984 5 T CA -0.062 62.003 62.100 -0.057 0.000 0.988 5 T CB 2.516 71.338 68.868 -0.078 0.000 1.040 5 T HN 0.300 nan 8.240 nan 0.000 0.528 6 E N 0.404 120.551 120.200 -0.088 0.000 2.191 6 E HA 0.392 4.742 4.350 -0.000 0.000 0.278 6 E C -0.580 175.944 176.600 -0.127 0.000 0.972 6 E CA -0.822 55.522 56.400 -0.093 0.000 0.804 6 E CB 1.684 31.341 29.700 -0.071 0.000 1.110 6 E HN 0.505 nan 8.360 nan 0.000 0.394 7 V N 4.185 124.024 119.914 -0.126 0.000 2.617 7 V HA -0.124 3.996 4.120 -0.000 0.000 0.304 7 V C 0.511 176.577 176.094 -0.046 0.000 1.040 7 V CA 0.832 63.059 62.300 -0.121 0.000 1.149 7 V CB 0.803 32.636 31.823 0.017 0.000 0.914 7 V HN 0.742 nan 8.190 nan 0.000 0.487 8 Q N 6.005 125.795 119.800 -0.017 0.000 2.306 8 Q HA 0.280 4.620 4.340 -0.000 0.000 0.241 8 Q C -2.289 173.776 176.000 0.109 0.000 0.948 8 Q CA -1.634 54.188 55.803 0.031 0.000 0.886 8 Q CB 0.871 29.624 28.738 0.025 0.000 1.227 8 Q HN 0.515 nan 8.270 nan 0.000 0.457 9 P HA -0.031 nan 4.420 nan 0.000 0.264 9 P C -1.300 176.056 177.300 0.093 0.000 1.193 9 P CA 0.501 63.580 63.100 -0.034 0.000 0.763 9 P CB 0.205 31.882 31.700 -0.039 0.000 0.810 10 F N 0.380 120.327 119.950 -0.005 0.000 2.719 10 F HA 0.709 5.236 4.527 -0.000 0.000 0.309 10 F C -1.406 174.379 175.800 -0.026 0.000 1.138 10 F CA -1.480 56.514 58.000 -0.010 0.000 0.943 10 F CB 1.683 40.685 39.000 0.003 0.000 1.304 10 F HN 0.126 nan 8.300 nan 0.000 0.445 11 R N 2.172 122.853 120.500 0.303 0.000 2.514 11 R HA 0.889 5.229 4.340 -0.000 0.000 0.296 11 R C -1.906 174.491 176.300 0.162 0.000 1.012 11 R CA -0.515 55.683 56.100 0.164 0.000 0.897 11 R CB 1.715 32.037 30.300 0.037 0.000 1.184 11 R HN 1.382 nan 8.270 nan 0.000 0.440 12 A N 2.983 125.885 122.820 0.136 0.000 2.594 12 A HA 0.501 4.821 4.320 -0.000 0.000 0.291 12 A C -1.495 175.998 177.584 -0.153 0.000 1.105 12 A CA -0.856 51.162 52.037 -0.031 0.000 0.694 12 A CB 2.013 20.969 19.000 -0.072 0.000 1.291 12 A HN 0.549 nan 8.150 nan 0.000 0.410 13 Q N 0.091 119.686 119.800 -0.343 0.000 2.259 13 Q HA 0.651 4.991 4.340 -0.000 0.000 0.249 13 Q C -0.109 175.548 176.000 -0.572 0.000 0.914 13 Q CA 0.126 55.566 55.803 -0.604 0.000 0.904 13 Q CB 1.682 29.678 28.738 -1.238 0.000 1.213 13 Q HN 1.027 nan 8.270 nan 0.000 0.428 14 A N 2.049 124.507 122.820 -0.604 0.000 2.479 14 A HA 0.821 5.140 4.320 -0.000 0.000 0.296 14 A C -1.649 175.656 177.584 -0.465 0.000 1.121 14 A CA -0.629 51.095 52.037 -0.521 0.000 0.743 14 A CB 1.496 20.166 19.000 -0.550 0.000 1.323 14 A HN 0.589 nan 8.150 nan 0.000 0.415 15 F N 0.284 120.059 119.950 -0.293 0.000 2.565 15 F HA 0.733 5.260 4.527 -0.000 0.000 0.313 15 F C -0.639 175.157 175.800 -0.007 0.000 1.091 15 F CA -0.354 57.654 58.000 0.014 0.000 0.915 15 F CB 1.956 41.131 39.000 0.292 0.000 1.208 15 F HN 0.712 nan 8.300 nan 0.000 0.453 16 Q N 4.151 123.296 119.800 -1.091 0.000 2.268 16 Q HA 0.296 4.636 4.340 -0.000 0.000 0.266 16 Q C -1.286 174.119 176.000 -0.993 0.000 1.006 16 Q CA -0.774 54.502 55.803 -0.878 0.000 0.824 16 Q CB 2.086 30.783 28.738 -0.068 0.000 1.306 16 Q HN 0.869 nan 8.270 nan 0.000 0.424 17 S N 2.643 117.777 115.700 -0.943 0.000 2.811 17 S HA 0.308 4.777 4.470 -0.000 0.000 0.325 17 S C 0.800 175.282 174.600 -0.197 0.000 1.224 17 S CA 1.760 59.698 58.200 -0.437 0.000 1.125 17 S CB -0.765 62.310 63.200 -0.208 0.000 0.867 17 S HN 1.011 nan 8.310 nan 0.000 0.512 18 G N 5.500 114.241 108.800 -0.099 0.000 2.261 18 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.228 18 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.228 18 G C -0.697 174.189 174.900 -0.024 0.000 2.090 18 G CA -0.328 44.748 45.100 -0.041 0.000 1.588 18 G HN 0.735 nan 8.290 nan 0.000 0.520 19 K N 2.370 122.753 120.400 -0.028 0.000 2.436 19 K HA 0.474 4.794 4.320 -0.000 0.000 0.275 19 K C -0.013 176.656 176.600 0.115 0.000 0.999 19 K CA 0.064 56.370 56.287 0.032 0.000 0.980 19 K CB 0.640 33.133 32.500 -0.011 0.000 0.919 19 K HN 0.414 nan 8.250 nan 0.000 0.484 20 D N 1.144 121.616 120.400 0.120 0.000 2.329 20 D HA 0.108 4.748 4.640 -0.000 0.000 0.246 20 D C -0.097 176.371 176.300 0.280 0.000 1.111 20 D CA -0.449 53.593 54.000 0.071 0.000 0.941 20 D CB 0.464 41.259 40.800 -0.008 0.000 1.169 20 D HN 0.121 nan 8.370 nan 0.000 0.441 21 F N 1.312 121.421 119.950 0.265 0.000 2.406 21 F HA -0.119 4.408 4.527 -0.000 0.000 0.388 21 F C 0.567 176.454 175.800 0.146 0.000 0.948 21 F CA 0.532 58.599 58.000 0.112 0.000 1.182 21 F CB -0.920 38.150 39.000 0.117 0.000 0.890 21 F HN 0.136 nan 8.300 nan 0.000 0.570 22 F N -1.153 118.907 119.950 0.183 0.000 2.668 22 F HA 0.600 5.127 4.527 -0.000 0.000 0.309 22 F C -0.623 175.182 175.800 0.007 0.000 1.117 22 F CA -1.558 56.486 58.000 0.074 0.000 0.951 22 F CB 1.121 40.159 39.000 0.064 0.000 1.323 22 F HN 0.423 nan 8.300 nan 0.000 0.451 23 E N 0.921 121.240 120.200 0.198 0.000 2.374 23 E HA 0.658 5.008 4.350 -0.000 0.000 0.260 23 E C -1.458 175.258 176.600 0.193 0.000 1.101 23 E CA -0.663 55.788 56.400 0.085 0.000 0.907 23 E CB 1.540 31.277 29.700 0.061 0.000 1.014 23 E HN 0.590 nan 8.360 nan 0.000 0.427 24 V N 1.863 121.853 119.914 0.125 0.000 2.888 24 V HA 0.419 4.539 4.120 -0.000 0.000 0.309 24 V C -0.190 175.953 176.094 0.082 0.000 1.114 24 V CA -0.718 61.691 62.300 0.181 0.000 0.940 24 V CB 1.804 33.786 31.823 0.265 0.000 1.021 24 V HN 0.948 nan 8.190 nan 0.000 0.426 25 T N -1.235 113.249 114.554 -0.117 0.000 2.804 25 T HA 0.433 4.783 4.350 -0.000 0.000 0.290 25 T C 0.823 175.008 174.700 -0.857 0.000 1.099 25 T CA -0.044 61.746 62.100 -0.518 0.000 1.011 25 T CB 2.004 70.698 68.868 -0.289 0.000 1.291 25 T HN 0.725 nan 8.240 nan 0.000 0.523 26 E N 0.874 120.424 120.200 -1.083 0.000 2.160 26 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 26 E C 2.115 178.526 176.600 -0.315 0.000 0.991 26 E CA 1.692 57.671 56.400 -0.702 0.000 0.810 26 E CB -1.150 28.291 29.700 -0.432 0.000 0.742 26 E HN 0.783 nan 8.360 nan 0.000 0.466 27 A N 1.897 124.563 122.820 -0.257 0.000 1.948 27 A HA -0.247 4.072 4.320 -0.000 0.000 0.220 27 A C 1.678 179.211 177.584 -0.084 0.000 1.177 27 A CA 2.072 54.026 52.037 -0.138 0.000 0.636 27 A CB -0.740 18.193 19.000 -0.111 0.000 0.815 27 A HN 0.279 nan 8.150 nan 0.000 0.449 28 D N -0.351 120.004 120.400 -0.076 0.000 2.264 28 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 28 D C 1.617 177.934 176.300 0.028 0.000 0.966 28 D CA 0.669 54.682 54.000 0.022 0.000 0.864 28 D CB -0.132 40.729 40.800 0.102 0.000 0.933 28 D HN 0.451 nan 8.370 nan 0.000 0.499 29 L N -0.109 121.084 121.223 -0.050 0.000 2.418 29 L HA 0.054 4.394 4.340 -0.000 0.000 0.218 29 L C 0.452 177.302 176.870 -0.033 0.000 1.125 29 L CA 0.600 55.419 54.840 -0.035 0.000 0.835 29 L CB -0.039 42.001 42.059 -0.031 0.000 0.953 29 L HN -0.072 nan 8.230 nan 0.000 0.454 30 K N -0.397 119.973 120.400 -0.051 0.000 2.143 30 K HA 0.459 4.779 4.320 -0.000 0.000 0.272 30 K C 0.822 177.392 176.600 -0.049 0.000 1.001 30 K CA 0.363 56.610 56.287 -0.067 0.000 0.915 30 K CB 1.371 33.828 32.500 -0.072 0.000 1.047 30 K HN 0.064 nan 8.250 nan 0.000 0.458 31 G N 1.465 110.222 108.800 -0.071 0.000 2.175 31 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 31 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 31 G C -0.085 174.801 174.900 -0.024 0.000 0.982 31 G CA 0.121 45.195 45.100 -0.044 0.000 0.641 31 G HN 0.506 nan 8.290 nan 0.000 0.527 32 K N -1.298 119.080 120.400 -0.037 0.000 2.536 32 K HA 0.459 4.778 4.320 -0.000 0.000 0.269 32 K C -1.326 175.268 176.600 -0.010 0.000 0.965 32 K CA -1.105 55.204 56.287 0.037 0.000 0.860 32 K CB 1.217 33.786 32.500 0.115 0.000 1.423 32 K HN 0.028 nan 8.250 nan 0.000 0.438 33 W N 2.598 123.957 121.300 0.097 0.000 2.546 33 W HA 0.163 4.823 4.660 0.000 0.000 0.323 33 W C 0.051 176.661 176.519 0.152 0.000 1.272 33 W CA 0.066 57.477 57.345 0.110 0.000 1.404 33 W CB 0.732 30.247 29.460 0.092 0.000 1.411 33 W HN 0.330 nan 8.180 nan 0.000 0.480 34 S N 4.536 120.417 115.700 0.301 0.000 2.537 34 S HA 0.742 5.212 4.470 -0.000 0.000 0.301 34 S C -0.774 174.033 174.600 0.345 0.000 1.092 34 S CA -1.042 57.369 58.200 0.352 0.000 1.048 34 S CB 2.151 65.540 63.200 0.315 0.000 1.053 34 S HN 0.483 nan 8.310 nan 0.000 0.501 35 I N 2.157 122.936 120.570 0.349 0.000 2.468 35 I HA 0.614 4.784 4.170 -0.000 0.000 0.284 35 I C -0.982 175.300 176.117 0.276 0.000 1.038 35 I CA -1.107 60.370 61.300 0.296 0.000 1.083 35 I CB 1.410 39.544 38.000 0.224 0.000 1.223 35 I HN 0.684 nan 8.210 nan 0.000 0.443 36 V N 7.239 127.328 119.914 0.291 0.000 2.427 36 V HA 0.698 4.818 4.120 -0.000 0.000 0.286 36 V C -1.084 175.161 176.094 0.251 0.000 1.034 36 V CA -0.261 62.155 62.300 0.193 0.000 0.893 36 V CB 1.576 33.389 31.823 -0.016 0.000 0.982 36 V HN 0.629 nan 8.190 nan 0.000 0.452 37 V N 7.156 127.153 119.914 0.139 0.000 2.448 37 V HA 0.670 4.790 4.120 -0.000 0.000 0.295 37 V C -0.859 175.361 176.094 0.210 0.000 1.025 37 V CA -0.515 61.930 62.300 0.242 0.000 0.859 37 V CB 1.261 33.183 31.823 0.166 0.000 0.988 37 V HN 0.838 nan 8.190 nan 0.000 0.431 38 F N 6.865 126.939 119.950 0.206 0.000 2.399 38 F HA 0.806 5.333 4.527 -0.000 0.000 0.328 38 F C -0.164 175.771 175.800 0.225 0.000 1.084 38 F CA -0.233 57.844 58.000 0.128 0.000 1.053 38 F CB 1.700 40.738 39.000 0.065 0.000 1.209 38 F HN 0.742 nan 8.300 nan 0.000 0.502 39 Y N 0.153 120.597 120.300 0.240 0.000 2.581 39 Y HA 0.509 5.059 4.550 -0.000 0.000 0.337 39 Y C -2.807 173.162 175.900 0.115 0.000 1.108 39 Y CA -2.933 55.262 58.100 0.159 0.000 1.033 39 Y CB 0.402 38.942 38.460 0.135 0.000 1.318 39 Y HN 0.211 nan 8.280 nan 0.000 0.459 40 P HA -0.084 nan 4.420 nan 0.000 0.203 40 P C -0.426 176.853 177.300 -0.034 0.000 1.087 40 P CA 3.095 66.227 63.100 0.054 0.000 0.952 40 P CB 0.002 31.764 31.700 0.104 0.000 0.758 41 A N -2.122 120.717 122.820 0.031 0.000 2.572 41 A HA 0.470 4.790 4.320 -0.000 0.000 0.295 41 A C -1.247 176.230 177.584 -0.178 0.000 1.072 41 A CA -0.581 51.414 52.037 -0.069 0.000 0.691 41 A CB 0.705 19.657 19.000 -0.079 0.000 1.291 41 A HN -0.044 nan 8.150 nan 0.000 0.404 42 D N -0.127 120.033 120.400 -0.400 0.000 2.360 42 D HA 0.474 5.114 4.640 -0.000 0.000 0.242 42 D C 0.294 176.001 176.300 -0.989 0.000 1.184 42 D CA 0.382 53.616 54.000 -1.275 0.000 0.930 42 D CB -0.124 40.046 40.800 -1.050 0.000 1.161 42 D HN 0.479 nan 8.370 nan 0.000 0.447 43 F N -1.032 118.005 119.950 -1.521 0.000 3.093 43 F HA -0.284 4.243 4.527 -0.000 0.000 0.283 43 F C 1.150 176.728 175.800 -0.370 0.000 0.848 43 F CA 0.622 58.243 58.000 -0.631 0.000 1.059 43 F CB -1.957 36.785 39.000 -0.430 0.000 1.191 43 F HN 0.144 nan 8.300 nan 0.000 0.514 44 S N -0.654 114.921 115.700 -0.207 0.000 2.596 44 S HA 0.302 4.772 4.470 -0.000 0.000 0.260 44 S C 1.328 175.925 174.600 -0.005 0.000 1.336 44 S CA -0.389 57.748 58.200 -0.105 0.000 0.993 44 S CB 0.546 63.735 63.200 -0.019 0.000 0.923 44 S HN 0.100 nan 8.310 nan 0.000 0.567 45 F N 1.581 121.568 119.950 0.062 0.000 2.163 45 F HA 0.063 4.590 4.527 -0.000 0.000 0.297 45 F C 1.316 177.162 175.800 0.078 0.000 1.094 45 F CA 0.802 58.844 58.000 0.069 0.000 1.290 45 F CB -0.923 38.106 39.000 0.049 0.000 1.017 45 F HN 0.464 nan 8.300 nan 0.000 0.483 46 V N -0.611 119.469 119.914 0.277 0.000 2.673 46 V HA -0.008 4.112 4.120 -0.000 0.000 0.303 46 V C 0.284 176.484 176.094 0.175 0.000 1.046 46 V CA -2.035 60.377 62.300 0.187 0.000 1.126 46 V CB -0.688 31.226 31.823 0.153 0.000 0.934 46 V HN 0.164 nan 8.190 nan 0.000 0.487 47 C N 8.019 127.402 119.300 0.138 0.000 2.634 47 C HA 0.249 4.709 4.460 -0.000 0.000 0.418 47 C C -0.116 174.935 174.990 0.101 0.000 1.373 47 C CA -0.290 58.797 59.018 0.116 0.000 1.756 47 C CB -0.126 27.660 27.740 0.076 0.000 2.589 47 C HN 0.906 nan 8.230 nan 0.000 0.602 48 P HA -0.034 nan 4.420 nan 0.000 0.269 48 P C 1.147 178.431 177.300 -0.025 0.000 1.376 48 P CA 0.727 63.843 63.100 0.027 0.000 0.775 48 P CB -0.201 31.437 31.700 -0.103 0.000 1.345 49 T N 0.992 115.551 114.554 0.009 0.000 2.565 49 T HA -0.228 4.122 4.350 -0.000 0.000 0.265 49 T C 1.617 176.320 174.700 0.005 0.000 1.082 49 T CA 1.843 63.946 62.100 0.005 0.000 1.173 49 T CB -0.419 68.463 68.868 0.022 0.000 0.864 49 T HN 0.390 nan 8.240 nan 0.000 0.425 50 E N 0.363 120.576 120.200 0.022 0.000 2.068 50 E HA -0.186 4.164 4.350 -0.000 0.000 0.207 50 E C 2.279 178.890 176.600 0.019 0.000 1.032 50 E CA 1.193 57.610 56.400 0.029 0.000 0.839 50 E CB -0.345 29.387 29.700 0.054 0.000 0.758 50 E HN 0.223 nan 8.360 nan 0.000 0.457 51 L N 1.242 122.459 121.223 -0.011 0.000 2.012 51 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 51 L C 2.533 179.438 176.870 0.059 0.000 1.073 51 L CA 2.139 56.984 54.840 0.008 0.000 0.748 51 L CB -1.329 40.645 42.059 -0.142 0.000 0.891 51 L HN 0.331 nan 8.230 nan 0.000 0.431 52 E N -1.633 118.556 120.200 -0.019 0.000 2.216 52 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 52 E C 1.464 178.084 176.600 0.033 0.000 0.988 52 E CA 0.905 57.301 56.400 -0.006 0.000 0.834 52 E CB -0.259 29.404 29.700 -0.063 0.000 0.772 52 E HN 0.316 nan 8.360 nan 0.000 0.479 53 D N 1.204 121.618 120.400 0.024 0.000 2.123 53 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 53 D C 2.099 178.424 176.300 0.041 0.000 0.992 53 D CA 1.190 55.207 54.000 0.028 0.000 0.833 53 D CB -0.059 40.753 40.800 0.021 0.000 0.954 53 D HN 0.116 nan 8.370 nan 0.000 0.455 54 V N 0.628 120.566 119.914 0.039 0.000 2.427 54 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 54 V C 2.411 178.549 176.094 0.074 0.000 1.051 54 V CA 1.363 63.663 62.300 0.000 0.000 1.048 54 V CB -0.469 31.278 31.823 -0.127 0.000 0.666 54 V HN 0.135 nan 8.190 nan 0.000 0.456 55 Q N 1.088 121.006 119.800 0.196 0.000 2.084 55 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 55 Q C 2.048 178.168 176.000 0.200 0.000 0.978 55 Q CA 1.892 57.851 55.803 0.259 0.000 0.844 55 Q CB -0.349 28.483 28.738 0.158 0.000 0.898 55 Q HN 0.643 nan 8.270 nan 0.000 0.426 56 K N 0.238 120.709 120.400 0.119 0.000 1.991 56 K HA -0.156 4.164 4.320 -0.000 0.000 0.212 56 K C 1.936 178.597 176.600 0.102 0.000 1.049 56 K CA 1.551 57.891 56.287 0.089 0.000 0.932 56 K CB -0.229 32.302 32.500 0.052 0.000 0.717 56 K HN 0.251 nan 8.250 nan 0.000 0.441 57 E N 0.248 120.505 120.200 0.094 0.000 2.401 57 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 57 E C 1.728 178.415 176.600 0.146 0.000 1.023 57 E CA 0.638 57.090 56.400 0.086 0.000 0.859 57 E CB -0.184 29.551 29.700 0.058 0.000 0.780 57 E HN 0.346 nan 8.360 nan 0.000 0.523 58 Y N 1.995 122.308 120.300 0.022 0.000 2.128 58 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 58 Y C 2.357 178.271 175.900 0.024 0.000 1.154 58 Y CA 0.952 59.070 58.100 0.029 0.000 1.149 58 Y CB -0.762 37.759 38.460 0.101 0.000 0.976 58 Y HN 0.034 nan 8.280 nan 0.000 0.505 59 A N 0.377 123.215 122.820 0.030 0.000 1.859 59 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 59 A C 2.235 179.762 177.584 -0.095 0.000 1.209 59 A CA 2.278 54.265 52.037 -0.083 0.000 0.639 59 A CB -0.879 18.110 19.000 -0.017 0.000 0.835 59 A HN 0.503 nan 8.150 nan 0.000 0.450 60 E N -0.309 119.872 120.200 -0.033 0.000 2.051 60 E HA -0.149 4.200 4.350 -0.000 0.000 0.192 60 E C 2.134 178.714 176.600 -0.032 0.000 0.991 60 E CA 1.068 57.450 56.400 -0.029 0.000 0.799 60 E CB -0.472 29.223 29.700 -0.008 0.000 0.748 60 E HN 0.665 nan 8.360 nan 0.000 0.449 61 L N 0.758 121.980 121.223 -0.003 0.000 2.081 61 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 61 L C 2.653 179.514 176.870 -0.014 0.000 1.080 61 L CA 1.297 56.151 54.840 0.023 0.000 0.754 61 L CB -0.299 41.828 42.059 0.113 0.000 0.893 61 L HN 0.076 nan 8.230 nan 0.000 0.433 62 K N 0.187 120.512 120.400 -0.124 0.000 2.148 62 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 62 K C 2.082 178.634 176.600 -0.081 0.000 1.050 62 K CA 1.087 57.279 56.287 -0.158 0.000 0.942 62 K CB 0.134 32.419 32.500 -0.359 0.000 0.724 62 K HN 0.215 nan 8.250 nan 0.000 0.446 63 K N 0.345 120.701 120.400 -0.074 0.000 2.097 63 K HA -0.120 4.199 4.320 -0.000 0.000 0.206 63 K C 1.649 178.234 176.600 -0.025 0.000 1.049 63 K CA 1.117 57.377 56.287 -0.046 0.000 0.933 63 K CB -0.067 32.407 32.500 -0.043 0.000 0.717 63 K HN 0.149 nan 8.250 nan 0.000 0.442 64 L N 0.271 121.480 121.223 -0.024 0.000 2.650 64 L HA 0.059 4.398 4.340 -0.000 0.000 0.235 64 L C 0.822 177.701 176.870 0.015 0.000 1.149 64 L CA 0.253 55.078 54.840 -0.025 0.000 0.887 64 L CB -0.234 41.791 42.059 -0.056 0.000 1.021 64 L HN 0.397 nan 8.230 nan 0.000 0.441 65 G N 0.126 108.952 108.800 0.042 0.000 2.198 65 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.257 65 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.257 65 G C -0.076 174.933 174.900 0.181 0.000 1.042 65 G CA 0.093 45.254 45.100 0.102 0.000 0.791 65 G HN 0.129 nan 8.290 nan 0.000 0.502 66 V N -0.230 119.775 119.914 0.152 0.000 2.581 66 V HA 0.739 4.858 4.120 -0.000 0.000 0.303 66 V C 0.162 176.384 176.094 0.213 0.000 1.041 66 V CA -0.693 61.742 62.300 0.226 0.000 0.907 66 V CB 1.959 33.896 31.823 0.190 0.000 0.994 66 V HN 0.450 nan 8.190 nan 0.000 0.442 67 E N 2.993 123.350 120.200 0.261 0.000 2.207 67 E HA 0.671 5.021 4.350 -0.000 0.000 0.270 67 E C -1.477 175.234 176.600 0.184 0.000 0.927 67 E CA -0.434 56.102 56.400 0.226 0.000 0.799 67 E CB 2.101 31.925 29.700 0.207 0.000 1.172 67 E HN 0.336 nan 8.360 nan 0.000 0.404 68 V N 4.294 124.193 119.914 -0.025 0.000 2.495 68 V HA 0.472 4.592 4.120 -0.000 0.000 0.298 68 V C -1.094 174.783 176.094 -0.361 0.000 1.031 68 V CA -0.677 61.503 62.300 -0.200 0.000 0.871 68 V CB 1.051 32.518 31.823 -0.593 0.000 0.988 68 V HN 0.611 nan 8.190 nan 0.000 0.432 69 Y N 1.997 122.267 120.300 -0.050 0.000 2.361 69 Y HA 0.583 5.132 4.550 -0.000 0.000 0.337 69 Y C 0.432 176.329 175.900 -0.005 0.000 0.965 69 Y CA -0.660 57.453 58.100 0.023 0.000 1.091 69 Y CB 2.278 40.733 38.460 -0.007 0.000 1.182 69 Y HN 0.645 nan 8.280 nan 0.000 0.450 70 S N 2.398 118.264 115.700 0.277 0.000 2.525 70 S HA 0.888 5.358 4.470 -0.000 0.000 0.290 70 S C -1.109 173.596 174.600 0.175 0.000 1.152 70 S CA -0.471 57.910 58.200 0.301 0.000 1.072 70 S CB 1.310 64.808 63.200 0.497 0.000 1.027 70 S HN 0.417 nan 8.310 nan 0.000 0.500 71 V N 2.434 122.320 119.914 -0.046 0.000 2.808 71 V HA 0.856 4.976 4.120 -0.000 0.000 0.308 71 V C -0.314 175.458 176.094 -0.537 0.000 1.099 71 V CA -0.438 61.639 62.300 -0.371 0.000 0.920 71 V CB 1.665 32.872 31.823 -1.027 0.000 1.014 71 V HN 1.217 nan 8.190 nan 0.000 0.425 72 S N 1.114 116.573 115.700 -0.401 0.000 2.570 72 S HA 0.426 4.896 4.470 -0.000 0.000 0.270 72 S C 0.340 174.841 174.600 -0.165 0.000 1.149 72 S CA 0.116 58.029 58.200 -0.477 0.000 0.837 72 S CB 2.032 64.752 63.200 -0.799 0.000 1.124 72 S HN 0.928 nan 8.310 nan 0.000 0.465 73 T N 0.055 114.537 114.554 -0.120 0.000 3.284 73 T HA 0.166 4.516 4.350 -0.000 0.000 0.252 73 T C 0.056 174.729 174.700 -0.044 0.000 1.144 73 T CA 0.078 62.136 62.100 -0.070 0.000 1.021 73 T CB -0.784 68.055 68.868 -0.048 0.000 0.984 73 T HN 0.575 nan 8.240 nan 0.000 0.545 74 D N 3.007 123.411 120.400 0.007 0.000 2.354 74 D HA 0.214 4.854 4.640 -0.000 0.000 0.247 74 D C 0.749 177.024 176.300 -0.042 0.000 1.138 74 D CA 0.060 54.094 54.000 0.058 0.000 0.958 74 D CB 1.204 42.124 40.800 0.201 0.000 1.144 74 D HN 0.361 nan 8.370 nan 0.000 0.458 75 T N -1.515 113.015 114.554 -0.040 0.000 2.899 75 T HA 0.041 4.391 4.350 -0.000 0.000 0.295 75 T C 1.548 176.033 174.700 -0.359 0.000 1.033 75 T CA -0.552 61.450 62.100 -0.163 0.000 1.084 75 T CB 0.673 69.515 68.868 -0.045 0.000 0.979 75 T HN 0.423 nan 8.240 nan 0.000 0.532 76 H N 0.777 119.428 119.070 -0.698 0.000 2.489 76 H HA -0.072 4.484 4.556 -0.000 0.000 0.293 76 H C 1.275 176.284 175.328 -0.532 0.000 1.066 76 H CA 0.934 56.529 56.048 -0.756 0.000 1.305 76 H CB -0.770 28.410 29.762 -0.970 0.000 1.386 76 H HN 0.591 nan 8.280 nan 0.000 0.551 77 F N 1.867 121.296 119.950 -0.868 0.000 2.075 77 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 77 F C 2.994 178.744 175.800 -0.083 0.000 1.113 77 F CA 1.610 59.350 58.000 -0.433 0.000 1.218 77 F CB -1.091 37.685 39.000 -0.372 0.000 0.984 77 F HN 0.208 nan 8.300 nan 0.000 0.472 78 V N -1.142 118.886 119.914 0.190 0.000 2.626 78 V HA -0.235 3.885 4.120 -0.000 0.000 0.252 78 V C 2.098 178.376 176.094 0.308 0.000 1.067 78 V CA 1.934 64.403 62.300 0.282 0.000 1.081 78 V CB -0.866 31.121 31.823 0.273 0.000 0.686 78 V HN 0.474 nan 8.190 nan 0.000 0.468 79 H N 0.413 119.523 119.070 0.066 0.000 2.353 79 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 79 H C 2.330 177.616 175.328 -0.070 0.000 1.090 79 H CA 1.923 58.045 56.048 0.123 0.000 1.327 79 H CB 0.202 30.067 29.762 0.173 0.000 1.383 79 H HN 0.473 nan 8.280 nan 0.000 0.508 80 K N 1.037 121.300 120.400 -0.228 0.000 2.002 80 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 80 K C 2.482 178.998 176.600 -0.140 0.000 1.048 80 K CA 1.129 56.980 56.287 -0.726 0.000 0.930 80 K CB -0.120 32.125 32.500 -0.425 0.000 0.714 80 K HN 0.162 nan 8.250 nan 0.000 0.438 81 A N 1.018 123.894 122.820 0.094 0.000 1.869 81 A HA -0.244 4.075 4.320 -0.000 0.000 0.218 81 A C 1.982 179.765 177.584 0.331 0.000 1.203 81 A CA 1.875 54.061 52.037 0.248 0.000 0.638 81 A CB -1.449 17.773 19.000 0.370 0.000 0.831 81 A HN 0.746 nan 8.150 nan 0.000 0.450 82 W N 0.198 121.469 121.300 -0.048 0.000 2.318 82 W HA -0.245 4.415 4.660 -0.000 0.000 0.313 82 W C 2.191 178.574 176.519 -0.227 0.000 1.221 82 W CA 1.980 59.001 57.345 -0.540 0.000 1.266 82 W CB -1.063 27.859 29.460 -0.898 0.000 1.150 82 W HN 0.660 nan 8.180 nan 0.000 0.496 83 H N -0.211 118.801 119.070 -0.096 0.000 2.387 83 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 83 H C 2.008 177.284 175.328 -0.086 0.000 1.099 83 H CA 2.672 58.631 56.048 -0.149 0.000 1.315 83 H CB -0.048 29.740 29.762 0.043 0.000 1.380 83 H HN 0.328 nan 8.280 nan 0.000 0.513 84 E N -0.345 119.847 120.200 -0.013 0.000 2.030 84 E HA -0.055 4.295 4.350 -0.000 0.000 0.189 84 E C 0.862 177.451 176.600 -0.019 0.000 0.974 84 E CA 0.832 57.221 56.400 -0.018 0.000 0.807 84 E CB 0.039 29.774 29.700 0.058 0.000 0.771 84 E HN 0.484 nan 8.360 nan 0.000 0.451 85 N N 0.783 119.531 118.700 0.081 0.000 2.542 85 N HA 0.038 4.778 4.740 -0.000 0.000 0.234 85 N C -1.059 174.512 175.510 0.101 0.000 1.257 85 N CA 0.166 53.294 53.050 0.130 0.000 0.883 85 N CB 0.609 39.256 38.487 0.266 0.000 1.197 85 N HN -0.127 nan 8.380 nan 0.000 0.488 86 S N -0.544 115.123 115.700 -0.055 0.000 2.590 86 S HA 0.217 4.687 4.470 -0.000 0.000 0.286 86 S C -2.139 172.327 174.600 -0.223 0.000 1.147 86 S CA -1.097 57.028 58.200 -0.125 0.000 0.963 86 S CB 1.143 64.204 63.200 -0.232 0.000 1.124 86 S HN -0.070 nan 8.310 nan 0.000 0.458 87 P HA -0.051 nan 4.420 nan 0.000 0.215 87 P C 1.443 178.617 177.300 -0.210 0.000 1.157 87 P CA 1.741 64.745 63.100 -0.159 0.000 0.863 87 P CB -0.100 31.544 31.700 -0.093 0.000 0.787 88 A N 0.549 123.245 122.820 -0.207 0.000 1.842 88 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 88 A C 2.538 179.917 177.584 -0.342 0.000 1.206 88 A CA 2.608 54.509 52.037 -0.227 0.000 0.630 88 A CB -1.808 17.076 19.000 -0.193 0.000 0.839 88 A HN 0.146 nan 8.150 nan 0.000 0.447 89 V N 0.387 119.972 119.914 -0.548 0.000 2.867 89 V HA -0.049 4.071 4.120 -0.000 0.000 0.260 89 V C 2.136 177.906 176.094 -0.540 0.000 1.099 89 V CA 2.216 64.086 62.300 -0.716 0.000 1.122 89 V CB -0.834 30.099 31.823 -1.482 0.000 0.708 89 V HN 0.602 nan 8.190 nan 0.000 0.490 90 G N -0.263 108.185 108.800 -0.587 0.000 2.598 90 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.215 90 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.215 90 G C 1.636 176.279 174.900 -0.428 0.000 1.131 90 G CA 0.973 45.573 45.100 -0.833 0.000 0.785 90 G HN 0.768 nan 8.290 nan 0.000 0.539 91 S N -0.231 115.332 115.700 -0.230 0.000 2.527 91 S HA 0.227 4.697 4.470 -0.000 0.000 0.222 91 S C 0.952 175.527 174.600 -0.042 0.000 0.985 91 S CA -0.466 57.677 58.200 -0.095 0.000 0.921 91 S CB -0.134 63.014 63.200 -0.088 0.000 0.772 91 S HN 0.221 nan 8.310 nan 0.000 0.529 92 I N 2.710 123.235 120.570 -0.074 0.000 2.587 92 I HA 0.066 4.235 4.170 -0.000 0.000 0.284 92 I C 1.114 177.083 176.117 -0.247 0.000 1.134 92 I CA 0.177 61.302 61.300 -0.292 0.000 1.410 92 I CB 0.708 38.361 38.000 -0.577 0.000 1.392 92 I HN 0.365 nan 8.210 nan 0.000 0.545 93 E N 5.173 125.221 120.200 -0.254 0.000 2.413 93 E HA 0.005 4.355 4.350 -0.000 0.000 0.203 93 E C -0.192 176.327 176.600 -0.134 0.000 0.957 93 E CA -0.033 56.316 56.400 -0.084 0.000 0.950 93 E CB 0.206 30.025 29.700 0.198 0.000 0.957 93 E HN 0.646 nan 8.360 nan 0.000 0.497 94 Y N 0.731 120.794 120.300 -0.395 0.000 2.220 94 Y HA 0.239 4.789 4.550 -0.000 0.000 0.347 94 Y C 0.765 176.490 175.900 -0.291 0.000 1.311 94 Y CA -1.328 56.468 58.100 -0.507 0.000 1.593 94 Y CB 0.185 38.071 38.460 -0.956 0.000 1.419 94 Y HN -0.279 nan 8.280 nan 0.000 0.614 95 I N 2.052 122.605 120.570 -0.028 0.000 2.634 95 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 95 I C -0.137 176.045 176.117 0.108 0.000 1.124 95 I CA 0.041 61.333 61.300 -0.013 0.000 1.417 95 I CB 0.168 38.126 38.000 -0.070 0.000 1.396 95 I HN 0.698 nan 8.210 nan 0.000 0.571 96 M N 7.031 126.695 119.600 0.107 0.000 2.018 96 M HA 0.452 4.932 4.480 -0.000 0.000 0.311 96 M C -0.386 176.037 176.300 0.205 0.000 0.928 96 M CA -0.321 55.159 55.300 0.300 0.000 0.911 96 M CB 1.425 34.328 32.600 0.506 0.000 1.447 96 M HN 0.344 nan 8.290 nan 0.000 0.407 97 I N 1.525 122.166 120.570 0.118 0.000 2.581 97 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 97 I C 0.889 176.854 176.117 -0.252 0.000 1.047 97 I CA -0.335 60.908 61.300 -0.095 0.000 1.374 97 I CB 1.351 39.273 38.000 -0.130 0.000 1.423 97 I HN 0.663 nan 8.210 nan 0.000 0.549 98 G N 2.400 110.965 108.800 -0.391 0.000 2.416 98 G HA2 0.357 4.317 3.960 -0.000 0.000 0.324 98 G HA3 0.357 4.317 3.960 -0.000 0.000 0.324 98 G C -0.967 173.769 174.900 -0.275 0.000 1.194 98 G CA -0.141 44.686 45.100 -0.456 0.000 0.922 98 G HN 0.618 nan 8.290 nan 0.000 0.467 99 D N 2.596 122.872 120.400 -0.206 0.000 2.943 99 D HA 0.268 4.908 4.640 -0.000 0.000 0.347 99 D C -1.054 175.187 176.300 -0.099 0.000 1.305 99 D CA -1.874 52.031 54.000 -0.158 0.000 0.870 99 D CB 1.278 41.982 40.800 -0.161 0.000 1.081 99 D HN 0.190 nan 8.370 nan 0.000 0.492 100 P HA -0.116 nan 4.420 nan 0.000 0.223 100 P C 1.087 178.366 177.300 -0.035 0.000 1.151 100 P CA 0.679 63.749 63.100 -0.050 0.000 0.787 100 P CB 0.199 31.877 31.700 -0.038 0.000 0.788 101 S N -0.891 114.785 115.700 -0.040 0.000 2.489 101 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 101 S C 1.327 175.914 174.600 -0.021 0.000 0.995 101 S CA 0.256 58.441 58.200 -0.024 0.000 0.934 101 S CB -0.848 62.339 63.200 -0.021 0.000 0.771 101 S HN 0.189 nan 8.310 nan 0.000 0.522 102 Q N -0.427 119.354 119.800 -0.032 0.000 2.282 102 Q HA -0.255 4.085 4.340 -0.000 0.000 0.182 102 Q C 1.454 177.445 176.000 -0.014 0.000 0.609 102 Q CA 1.472 57.262 55.803 -0.022 0.000 1.397 102 Q CB -2.922 25.808 28.738 -0.013 0.000 1.458 102 Q HN 0.847 nan 8.270 nan 0.000 0.852 103 T N -0.287 114.258 114.554 -0.015 0.000 2.720 103 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 103 T C 1.528 176.232 174.700 0.007 0.000 1.037 103 T CA 1.476 63.579 62.100 0.005 0.000 1.144 103 T CB -0.307 68.574 68.868 0.022 0.000 0.864 103 T HN 0.557 nan 8.240 nan 0.000 0.444 104 I N 0.063 120.596 120.570 -0.062 0.000 2.439 104 I HA -0.029 4.141 4.170 -0.000 0.000 0.251 104 I C 2.186 178.323 176.117 0.034 0.000 1.139 104 I CA 1.134 62.367 61.300 -0.112 0.000 1.438 104 I CB -0.275 37.410 38.000 -0.524 0.000 1.085 104 I HN 0.212 nan 8.210 nan 0.000 0.427 105 S N 1.165 116.903 115.700 0.064 0.000 2.383 105 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 105 S C 2.022 176.607 174.600 -0.025 0.000 1.026 105 S CA 1.394 59.638 58.200 0.073 0.000 0.981 105 S CB -0.348 62.895 63.200 0.070 0.000 0.818 105 S HN 0.516 nan 8.310 nan 0.000 0.472 106 R N 1.216 121.722 120.500 0.010 0.000 2.075 106 R HA -0.031 4.308 4.340 -0.000 0.000 0.232 106 R C 2.254 178.570 176.300 0.028 0.000 1.126 106 R CA 1.296 57.400 56.100 0.008 0.000 0.963 106 R CB -0.185 30.121 30.300 0.010 0.000 0.858 106 R HN 0.411 nan 8.270 nan 0.000 0.435 107 Q N -0.790 119.057 119.800 0.078 0.000 2.170 107 Q HA -0.127 4.213 4.340 -0.000 0.000 0.203 107 Q C 1.122 177.144 176.000 0.037 0.000 0.976 107 Q CA 1.330 57.183 55.803 0.084 0.000 0.858 107 Q CB 0.087 28.919 28.738 0.157 0.000 0.907 107 Q HN 0.388 nan 8.270 nan 0.000 0.433 108 F N 0.585 120.399 119.950 -0.227 0.000 2.692 108 F HA 0.026 4.552 4.527 -0.000 0.000 0.303 108 F C 0.113 175.782 175.800 -0.219 0.000 1.114 108 F CA -0.331 57.444 58.000 -0.374 0.000 1.361 108 F CB 0.386 38.901 39.000 -0.809 0.000 1.063 108 F HN -0.004 nan 8.300 nan 0.000 0.550 109 D N 0.911 121.311 120.400 0.001 0.000 2.802 109 D HA -0.207 4.433 4.640 -0.000 0.000 0.229 109 D C 0.247 176.548 176.300 0.001 0.000 1.203 109 D CA 0.480 54.481 54.000 0.001 0.000 0.712 109 D CB -0.894 39.913 40.800 0.012 0.000 0.973 109 D HN 0.197 nan 8.370 nan 0.000 0.407 110 V N 1.527 121.396 119.914 -0.074 0.000 3.440 110 V HA 0.252 4.372 4.120 -0.000 0.000 0.301 110 V C 0.081 176.114 176.094 -0.102 0.000 1.555 110 V CA -0.224 62.006 62.300 -0.117 0.000 1.095 110 V CB 0.363 31.985 31.823 -0.334 0.000 0.936 110 V HN 0.403 nan 8.190 nan 0.000 0.452 111 L N 1.816 123.000 121.223 -0.066 0.000 2.290 111 L HA 0.453 4.793 4.340 -0.000 0.000 0.284 111 L C 0.210 177.070 176.870 -0.016 0.000 1.078 111 L CA 0.520 55.341 54.840 -0.033 0.000 0.815 111 L CB 0.937 42.983 42.059 -0.021 0.000 1.162 111 L HN 0.312 nan 8.230 nan 0.000 0.435 112 N N 3.474 122.170 118.700 -0.008 0.000 2.439 112 N HA 0.025 4.765 4.740 -0.000 0.000 0.243 112 N C 0.507 176.017 175.510 -0.001 0.000 1.088 112 N CA -0.494 52.555 53.050 -0.001 0.000 0.940 112 N CB 0.580 39.070 38.487 0.005 0.000 1.180 112 N HN 0.701 nan 8.380 nan 0.000 0.505 113 E N 2.663 122.862 120.200 -0.002 0.000 2.113 113 E HA -0.324 4.025 4.350 -0.000 0.000 0.210 113 E C 1.358 177.957 176.600 -0.000 0.000 1.040 113 E CA 1.922 58.321 56.400 -0.001 0.000 0.847 113 E CB -0.080 29.620 29.700 -0.001 0.000 0.755 113 E HN 0.888 nan 8.360 nan 0.000 0.459 114 E N 0.051 120.252 120.200 0.001 0.000 2.216 114 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 114 E C 1.899 178.501 176.600 0.003 0.000 0.988 114 E CA 1.560 57.961 56.400 0.002 0.000 0.834 114 E CB -0.282 29.420 29.700 0.004 0.000 0.772 114 E HN 0.255 nan 8.360 nan 0.000 0.479 115 T N -2.798 111.758 114.554 0.003 0.000 3.051 115 T HA 0.268 4.618 4.350 -0.000 0.000 0.255 115 T C 1.622 176.321 174.700 -0.001 0.000 1.085 115 T CA 0.596 62.699 62.100 0.004 0.000 1.109 115 T CB 0.181 69.054 68.868 0.008 0.000 0.921 115 T HN 0.449 nan 8.240 nan 0.000 0.488 116 G N 1.182 109.981 108.800 -0.003 0.000 2.143 116 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.248 116 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.248 116 G C -0.161 174.733 174.900 -0.011 0.000 0.991 116 G CA 0.482 45.578 45.100 -0.007 0.000 0.689 116 G HN 0.679 nan 8.290 nan 0.000 0.522 117 L N -0.619 120.600 121.223 -0.007 0.000 2.303 117 L HA 0.897 5.237 4.340 -0.000 0.000 0.266 117 L C 0.759 177.628 176.870 -0.001 0.000 1.011 117 L CA -0.843 53.990 54.840 -0.011 0.000 0.818 117 L CB 1.831 43.887 42.059 -0.005 0.000 1.326 117 L HN 0.244 nan 8.230 nan 0.000 0.435 118 A N -0.062 122.761 122.820 0.005 0.000 2.264 118 A HA 0.505 4.824 4.320 -0.000 0.000 0.304 118 A C -0.820 176.792 177.584 0.048 0.000 1.100 118 A CA -0.587 51.472 52.037 0.036 0.000 0.839 118 A CB 0.384 19.468 19.000 0.140 0.000 1.121 118 A HN 0.698 nan 8.150 nan 0.000 0.496 119 D N 0.076 120.497 120.400 0.035 0.000 2.340 119 D HA 0.259 4.899 4.640 -0.000 0.000 0.251 119 D C -0.219 176.147 176.300 0.110 0.000 1.080 119 D CA -0.192 53.839 54.000 0.053 0.000 0.971 119 D CB 0.628 41.440 40.800 0.020 0.000 1.137 119 D HN 0.417 nan 8.370 nan 0.000 0.475 120 R N 0.505 121.070 120.500 0.109 0.000 2.878 120 R HA 0.392 4.732 4.340 -0.000 0.000 0.239 120 R C 0.338 176.704 176.300 0.110 0.000 1.515 120 R CA -0.206 55.981 56.100 0.146 0.000 1.210 120 R CB -0.027 30.344 30.300 0.119 0.000 1.209 120 R HN 0.270 nan 8.270 nan 0.000 0.610 121 G N 0.722 109.620 108.800 0.163 0.000 2.495 121 G HA2 0.427 4.387 3.960 -0.000 0.000 0.318 121 G HA3 0.427 4.387 3.960 -0.000 0.000 0.318 121 G C -0.766 174.244 174.900 0.183 0.000 1.257 121 G CA -0.306 44.829 45.100 0.058 0.000 0.962 121 G HN 0.190 nan 8.290 nan 0.000 0.483 122 T N 1.284 115.810 114.554 -0.047 0.000 2.848 122 T HA 0.603 4.952 4.350 -0.000 0.000 0.285 122 T C -1.179 173.479 174.700 -0.071 0.000 0.995 122 T CA -0.126 62.043 62.100 0.114 0.000 0.970 122 T CB 0.953 69.872 68.868 0.086 0.000 0.976 122 T HN 0.285 nan 8.240 nan 0.000 0.441 123 F N 1.804 121.909 119.950 0.258 0.000 2.546 123 F HA 0.666 5.193 4.527 0.000 0.000 0.320 123 F C 0.058 176.006 175.800 0.246 0.000 1.076 123 F CA -1.411 56.750 58.000 0.269 0.000 0.928 123 F CB 1.312 40.562 39.000 0.416 0.000 1.189 123 F HN 0.321 nan 8.300 nan 0.000 0.465 124 I N 3.916 124.727 120.570 0.402 0.000 2.406 124 I HA 0.435 4.605 4.170 -0.000 0.000 0.290 124 I C -1.100 175.222 176.117 0.342 0.000 0.999 124 I CA -0.610 60.905 61.300 0.359 0.000 1.124 124 I CB 1.663 39.857 38.000 0.323 0.000 1.289 124 I HN 0.353 nan 8.210 nan 0.000 0.441 125 I N 5.391 126.134 120.570 0.289 0.000 2.406 125 I HA 0.211 4.381 4.170 -0.000 0.000 0.290 125 I C -0.255 175.747 176.117 -0.191 0.000 0.999 125 I CA -0.494 60.868 61.300 0.103 0.000 1.124 125 I CB 1.494 39.555 38.000 0.102 0.000 1.289 125 I HN 0.524 nan 8.210 nan 0.000 0.441 126 D N 6.426 126.526 120.400 -0.500 0.000 2.360 126 D HA 0.169 4.809 4.640 -0.000 0.000 0.242 126 D C -2.134 173.674 176.300 -0.820 0.000 1.184 126 D CA -2.001 51.216 54.000 -1.306 0.000 0.930 126 D CB 0.183 40.454 40.800 -0.882 0.000 1.161 126 D HN 0.209 nan 8.370 nan 0.000 0.447 127 P HA -0.112 nan 4.420 nan 0.000 0.227 127 P C 0.148 177.294 177.300 -0.256 0.000 1.145 127 P CA 0.981 63.817 63.100 -0.441 0.000 0.769 127 P CB 0.129 31.627 31.700 -0.338 0.000 0.769 128 D N -2.202 118.043 120.400 -0.258 0.000 2.349 128 D HA 0.121 4.761 4.640 -0.000 0.000 0.214 128 D C 1.437 177.659 176.300 -0.130 0.000 1.063 128 D CA 0.679 54.586 54.000 -0.155 0.000 0.847 128 D CB 0.084 40.808 40.800 -0.126 0.000 0.933 128 D HN 0.107 nan 8.370 nan 0.000 0.513 129 G N 0.965 109.675 108.800 -0.149 0.000 2.132 129 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.228 129 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.228 129 G C 0.169 175.017 174.900 -0.086 0.000 1.000 129 G CA 0.050 45.092 45.100 -0.098 0.000 0.693 129 G HN 0.238 nan 8.290 nan 0.000 0.515 130 V N 1.420 121.273 119.914 -0.101 0.000 2.483 130 V HA 0.531 4.651 4.120 -0.000 0.000 0.295 130 V C 0.998 177.077 176.094 -0.026 0.000 1.035 130 V CA -0.920 61.340 62.300 -0.067 0.000 0.896 130 V CB 1.792 33.579 31.823 -0.060 0.000 0.986 130 V HN 0.312 nan 8.190 nan 0.000 0.447 131 I N 4.391 124.963 120.570 0.004 0.000 2.452 131 I HA 0.123 4.293 4.170 -0.000 0.000 0.287 131 I C 0.993 177.177 176.117 0.112 0.000 1.079 131 I CA 0.099 61.455 61.300 0.093 0.000 1.387 131 I CB 0.762 38.826 38.000 0.108 0.000 1.404 131 I HN 0.657 nan 8.210 nan 0.000 0.522 132 Q N 5.033 124.931 119.800 0.164 0.000 2.350 132 Q HA 0.375 4.715 4.340 -0.000 0.000 0.225 132 Q C 0.091 176.187 176.000 0.160 0.000 0.878 132 Q CA 0.181 56.087 55.803 0.172 0.000 0.935 132 Q CB 1.297 30.191 28.738 0.259 0.000 1.099 132 Q HN 0.786 nan 8.270 nan 0.000 0.527 133 A N 0.619 123.542 122.820 0.172 0.000 2.547 133 A HA 0.733 5.053 4.320 -0.000 0.000 0.297 133 A C -1.243 176.379 177.584 0.062 0.000 1.056 133 A CA -0.541 51.563 52.037 0.112 0.000 0.688 133 A CB 1.276 20.345 19.000 0.114 0.000 1.282 133 A HN 0.117 nan 8.150 nan 0.000 0.400 134 I N 1.112 121.657 120.570 -0.042 0.000 2.569 134 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 134 I C -0.542 175.446 176.117 -0.215 0.000 1.088 134 I CA -0.234 60.919 61.300 -0.245 0.000 1.047 134 I CB 2.322 40.206 38.000 -0.192 0.000 1.237 134 I HN 0.843 nan 8.210 nan 0.000 0.421 135 E N 7.775 127.796 120.200 -0.297 0.000 2.265 135 E HA 0.576 4.926 4.350 -0.000 0.000 0.262 135 E C -1.792 174.704 176.600 -0.174 0.000 0.889 135 E CA -0.473 55.829 56.400 -0.164 0.000 0.789 135 E CB 1.745 31.394 29.700 -0.085 0.000 1.221 135 E HN 0.558 nan 8.360 nan 0.000 0.414 136 I N 4.081 124.581 120.570 -0.117 0.000 2.468 136 I HA 0.387 4.556 4.170 -0.000 0.000 0.284 136 I C -0.666 175.435 176.117 -0.026 0.000 1.038 136 I CA -0.985 60.270 61.300 -0.074 0.000 1.083 136 I CB 1.497 39.450 38.000 -0.079 0.000 1.223 136 I HN 0.382 nan 8.210 nan 0.000 0.443 137 N N 3.718 122.418 118.700 0.000 0.000 2.404 137 N HA 0.728 5.468 4.740 -0.000 0.000 0.297 137 N C -0.322 175.204 175.510 0.026 0.000 1.163 137 N CA -0.557 52.501 53.050 0.013 0.000 0.864 137 N CB 2.086 40.584 38.487 0.020 0.000 1.247 137 N HN 0.638 nan 8.380 nan 0.000 0.510 138 A N -0.178 122.657 122.820 0.025 0.000 2.257 138 A HA 0.261 4.580 4.320 -0.000 0.000 0.289 138 A C -0.284 177.324 177.584 0.041 0.000 1.095 138 A CA -0.500 51.556 52.037 0.031 0.000 0.836 138 A CB 0.099 19.113 19.000 0.024 0.000 1.111 138 A HN 0.576 nan 8.150 nan 0.000 0.497 139 D N 0.099 120.527 120.400 0.047 0.000 2.472 139 D HA 0.351 4.991 4.640 -0.000 0.000 0.248 139 D C 1.177 177.505 176.300 0.047 0.000 1.174 139 D CA 2.223 56.257 54.000 0.056 0.000 0.883 139 D CB 0.808 41.643 40.800 0.059 0.000 1.149 139 D HN 0.942 nan 8.370 nan 0.000 0.488 140 G N 2.690 111.519 108.800 0.049 0.000 2.792 140 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.201 140 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.201 140 G C 0.235 175.157 174.900 0.035 0.000 1.322 140 G CA -0.568 44.555 45.100 0.040 0.000 0.910 140 G HN 0.465 nan 8.290 nan 0.000 0.535 141 I N 3.704 124.294 120.570 0.032 0.000 2.517 141 I HA 0.511 4.681 4.170 -0.000 0.000 0.285 141 I C 1.326 177.463 176.117 0.033 0.000 1.106 141 I CA 0.649 61.966 61.300 0.027 0.000 1.402 141 I CB 0.913 38.926 38.000 0.022 0.000 1.399 141 I HN 0.417 nan 8.210 nan 0.000 0.535 142 G N 5.931 114.750 108.800 0.031 0.000 2.448 142 G HA2 0.501 4.461 3.960 -0.000 0.000 0.285 142 G HA3 0.501 4.461 3.960 -0.000 0.000 0.285 142 G C -0.208 174.710 174.900 0.031 0.000 1.176 142 G CA -0.808 44.313 45.100 0.036 0.000 0.852 142 G HN 0.536 nan 8.290 nan 0.000 0.530 143 R N 0.889 121.411 120.500 0.036 0.000 2.265 143 R HA 0.157 4.496 4.340 -0.000 0.000 0.319 143 R C -0.742 175.574 176.300 0.027 0.000 1.006 143 R CA -0.636 55.483 56.100 0.031 0.000 0.880 143 R CB 1.379 31.704 30.300 0.042 0.000 1.077 143 R HN 0.483 nan 8.270 nan 0.000 0.454 144 D N 2.869 123.280 120.400 0.020 0.000 2.359 144 D HA 0.060 4.700 4.640 -0.000 0.000 0.250 144 D C 0.811 177.122 176.300 0.017 0.000 1.264 144 D CA 0.012 54.022 54.000 0.017 0.000 0.911 144 D CB 1.296 42.103 40.800 0.012 0.000 1.056 144 D HN 0.643 nan 8.370 nan 0.000 0.499 145 A N 3.286 126.117 122.820 0.018 0.000 2.019 145 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 145 A C 2.216 179.809 177.584 0.016 0.000 1.164 145 A CA 1.822 53.869 52.037 0.017 0.000 0.644 145 A CB -0.367 18.643 19.000 0.017 0.000 0.805 145 A HN 0.636 nan 8.150 nan 0.000 0.449 146 S N 0.183 115.892 115.700 0.013 0.000 2.368 146 S HA -0.186 4.283 4.470 -0.000 0.000 0.225 146 S C 1.926 176.530 174.600 0.006 0.000 1.030 146 S CA 1.967 60.173 58.200 0.010 0.000 0.999 146 S CB -1.631 61.574 63.200 0.007 0.000 0.844 146 S HN 0.882 nan 8.310 nan 0.000 0.459 147 T N -0.362 114.196 114.554 0.006 0.000 3.139 147 T HA 0.124 4.474 4.350 -0.000 0.000 0.267 147 T C 1.390 176.094 174.700 0.007 0.000 1.164 147 T CA 0.440 62.542 62.100 0.004 0.000 1.075 147 T CB -0.571 68.300 68.868 0.004 0.000 0.904 147 T HN 0.181 nan 8.240 nan 0.000 0.540 148 L N 1.597 122.827 121.223 0.012 0.000 2.049 148 L HA 0.227 4.567 4.340 -0.000 0.000 0.203 148 L C 2.550 179.424 176.870 0.006 0.000 1.074 148 L CA 1.212 56.063 54.840 0.019 0.000 0.749 148 L CB -0.827 41.248 42.059 0.027 0.000 0.907 148 L HN 0.490 nan 8.230 nan 0.000 0.439 149 I N -2.574 117.995 120.570 -0.001 0.000 2.315 149 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 149 I C 2.134 178.229 176.117 -0.037 0.000 1.125 149 I CA 1.550 62.839 61.300 -0.019 0.000 1.392 149 I CB -0.732 37.259 38.000 -0.015 0.000 1.065 149 I HN 0.284 nan 8.210 nan 0.000 0.424 150 N N 1.964 120.647 118.700 -0.028 0.000 2.106 150 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 150 N C 1.851 177.337 175.510 -0.039 0.000 1.029 150 N CA 1.458 54.487 53.050 -0.036 0.000 0.848 150 N CB -0.213 38.259 38.487 -0.026 0.000 1.007 150 N HN 0.519 nan 8.380 nan 0.000 0.423 151 K N 0.927 121.314 120.400 -0.021 0.000 2.032 151 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 151 K C 2.179 178.751 176.600 -0.047 0.000 1.048 151 K CA 1.445 57.726 56.287 -0.009 0.000 0.927 151 K CB -0.332 32.182 32.500 0.023 0.000 0.712 151 K HN 0.141 nan 8.250 nan 0.000 0.441 152 V N -0.329 119.539 119.914 -0.076 0.000 2.407 152 V HA -0.241 3.878 4.120 -0.000 0.000 0.248 152 V C 1.933 177.823 176.094 -0.341 0.000 1.055 152 V CA 1.517 63.687 62.300 -0.217 0.000 1.049 152 V CB -0.557 31.168 31.823 -0.164 0.000 0.662 152 V HN 0.185 nan 8.190 nan 0.000 0.455 153 K N 1.144 121.427 120.400 -0.195 0.000 1.985 153 K HA -0.010 4.310 4.320 -0.000 0.000 0.210 153 K C 2.551 179.086 176.600 -0.108 0.000 1.047 153 K CA 1.623 57.813 56.287 -0.162 0.000 0.932 153 K CB -0.686 31.754 32.500 -0.099 0.000 0.716 153 K HN 0.554 nan 8.250 nan 0.000 0.439 154 A N 1.662 124.443 122.820 -0.065 0.000 1.892 154 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 154 A C 2.391 179.993 177.584 0.030 0.000 1.188 154 A CA 2.196 54.236 52.037 0.005 0.000 0.631 154 A CB -0.867 18.134 19.000 0.002 0.000 0.822 154 A HN 0.390 nan 8.150 nan 0.000 0.447 155 A N -0.971 121.816 122.820 -0.054 0.000 1.883 155 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 155 A C 2.143 179.678 177.584 -0.081 0.000 1.186 155 A CA 1.781 53.806 52.037 -0.020 0.000 0.624 155 A CB -0.611 18.358 19.000 -0.051 0.000 0.822 155 A HN 0.670 nan 8.150 nan 0.000 0.444 156 Q N -2.318 117.250 119.800 -0.386 0.000 2.167 156 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 156 Q C 1.978 177.971 176.000 -0.013 0.000 0.970 156 Q CA 1.553 57.187 55.803 -0.282 0.000 0.855 156 Q CB -0.291 28.157 28.738 -0.483 0.000 0.911 156 Q HN 0.827 nan 8.270 nan 0.000 0.438 157 Y N 0.978 121.226 120.300 -0.087 0.000 2.070 157 Y HA -0.259 4.291 4.550 0.000 0.000 0.279 157 Y C 2.114 178.021 175.900 0.012 0.000 1.134 157 Y CA 1.431 59.512 58.100 -0.031 0.000 1.113 157 Y CB -0.468 37.970 38.460 -0.036 0.000 0.981 157 Y HN -0.181 nan 8.280 nan 0.000 0.487 158 V N 1.216 121.166 119.914 0.060 0.000 2.660 158 V HA -0.330 3.790 4.120 -0.000 0.000 0.257 158 V C 2.388 178.476 176.094 -0.008 0.000 1.088 158 V CA 2.065 64.368 62.300 0.006 0.000 1.106 158 V CB -0.942 30.945 31.823 0.108 0.000 0.686 158 V HN 0.332 nan 8.190 nan 0.000 0.481 159 R N 1.979 122.513 120.500 0.058 0.000 2.083 159 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 159 R C 1.836 178.153 176.300 0.029 0.000 1.137 159 R CA 2.209 58.382 56.100 0.122 0.000 0.951 159 R CB -0.245 30.224 30.300 0.280 0.000 0.851 159 R HN 0.762 nan 8.270 nan 0.000 0.434 160 E N -1.340 118.827 120.200 -0.054 0.000 2.651 160 E HA 0.168 4.518 4.350 -0.000 0.000 0.208 160 E C -0.616 175.877 176.600 -0.178 0.000 0.997 160 E CA -0.244 56.106 56.400 -0.083 0.000 1.020 160 E CB 0.396 30.063 29.700 -0.055 0.000 1.052 160 E HN 0.206 nan 8.360 nan 0.000 0.465 161 N N 1.857 120.409 118.700 -0.247 0.000 2.651 161 N HA 0.196 4.935 4.740 -0.000 0.000 0.277 161 N C -2.874 172.539 175.510 -0.161 0.000 1.787 161 N CA -1.091 51.779 53.050 -0.300 0.000 0.818 161 N CB 1.357 39.402 38.487 -0.736 0.000 1.316 161 N HN 0.068 nan 8.380 nan 0.000 0.503 162 P HA 0.063 nan 4.420 nan 0.000 0.264 162 P C 1.160 178.454 177.300 -0.010 0.000 1.183 162 P CA 1.033 64.117 63.100 -0.026 0.000 0.763 162 P CB 0.592 32.283 31.700 -0.015 0.000 0.807 163 G N 2.579 111.387 108.800 0.013 0.000 2.353 163 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.258 163 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.258 163 G C 0.948 175.871 174.900 0.038 0.000 1.013 163 G CA 0.224 45.338 45.100 0.023 0.000 0.622 163 G HN 0.599 nan 8.290 nan 0.000 0.535 164 E N 0.267 120.491 120.200 0.041 0.000 2.533 164 E HA 0.128 4.478 4.350 -0.000 0.000 0.201 164 E C 1.117 177.801 176.600 0.140 0.000 1.097 164 E CA 0.413 56.865 56.400 0.086 0.000 0.887 164 E CB 0.015 29.771 29.700 0.093 0.000 0.855 164 E HN 0.430 nan 8.360 nan 0.000 0.540 165 V N 1.409 121.389 119.914 0.110 0.000 2.670 165 V HA -0.033 4.087 4.120 -0.000 0.000 0.344 165 V C 0.473 176.608 176.094 0.067 0.000 1.648 165 V CA -0.106 62.257 62.300 0.106 0.000 1.673 165 V CB -1.759 30.115 31.823 0.086 0.000 1.382 165 V HN 0.449 nan 8.190 nan 0.000 0.503 166 C N 0.000 119.338 119.300 0.064 0.000 2.653 166 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 166 C CA 0.000 59.042 59.018 0.040 0.000 1.963 166 C CB 0.000 27.757 27.740 0.028 0.000 2.134 166 C HN 0.000 nan 8.230 nan 0.000 0.568