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 1viu_1_A DATA FIRST_RESID 3 DATA SEQUENCE QQITLIKDKI LSDNYFTLHN ITYDLTRKDG EVIRHKREVY DRGNGATILL DATA SEQUENCE YNTKKKTVVL IRQFRVATWV NGNESGQLIE SCAGLLDNDE PEVCIRKEAI DATA SEQUENCE EETGYEVGEV RKLFELYXSP GGVTELIHFF IAEYSDNQRX XXXXXXXXED DATA SEQUENCE IEVLELPFSQ ALEXIKTGEI RDGKTVLLLN YLQTSHLXD 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.011 176.000 0.018 0.000 1.003 3 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 3 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 4 Q N 0.064 119.873 119.800 0.014 0.000 2.311 4 Q HA 0.218 4.558 4.340 0.001 0.000 0.203 4 Q C 0.585 176.605 176.000 0.032 0.000 0.954 4 Q CA 0.975 56.790 55.803 0.019 0.000 0.885 4 Q CB 0.376 29.120 28.738 0.010 0.000 0.963 4 Q HN 0.643 nan 8.270 nan 0.000 0.471 5 I N 0.812 121.398 120.570 0.028 0.000 2.534 5 I HA 0.312 4.483 4.170 0.001 0.000 0.288 5 I C -1.500 174.646 176.117 0.049 0.000 1.077 5 I CA -0.213 61.116 61.300 0.048 0.000 1.051 5 I CB 2.201 40.200 38.000 -0.002 0.000 1.234 5 I HN -0.153 nan 8.210 nan 0.000 0.425 6 T N 7.801 122.408 114.554 0.089 0.000 2.824 6 T HA 0.373 4.723 4.350 0.001 0.000 0.282 6 T C -0.428 174.337 174.700 0.109 0.000 0.993 6 T CA -0.489 61.656 62.100 0.076 0.000 0.967 6 T CB 1.813 70.719 68.868 0.063 0.000 0.960 6 T HN 0.478 nan 8.240 nan 0.000 0.441 7 L N 4.948 126.216 121.223 0.075 0.000 2.369 7 L HA 0.280 4.620 4.340 0.001 0.000 0.279 7 L C 0.641 177.560 176.870 0.082 0.000 1.108 7 L CA -0.015 54.877 54.840 0.087 0.000 0.852 7 L CB -0.283 41.803 42.059 0.045 0.000 1.169 7 L HN 0.588 nan 8.230 nan 0.000 0.452 8 I N 3.861 124.491 120.570 0.100 0.000 2.429 8 I HA 0.075 4.245 4.170 0.001 0.000 0.247 8 I C 0.583 176.736 176.117 0.060 0.000 1.099 8 I CA 0.907 62.247 61.300 0.068 0.000 1.422 8 I CB -0.911 37.122 38.000 0.055 0.000 1.112 8 I HN 0.774 nan 8.210 nan 0.000 0.430 9 K N 0.583 121.028 120.400 0.075 0.000 2.592 9 K HA 0.245 4.566 4.320 0.001 0.000 0.259 9 K C -1.652 175.001 176.600 0.089 0.000 0.937 9 K CA -0.646 55.682 56.287 0.069 0.000 0.874 9 K CB 1.642 34.174 32.500 0.054 0.000 1.339 9 K HN -0.211 nan 8.250 nan 0.000 0.425 10 D N 2.782 123.237 120.400 0.092 0.000 2.473 10 D HA 0.174 4.814 4.640 0.001 0.000 0.226 10 D C -1.078 175.302 176.300 0.133 0.000 1.089 10 D CA -0.254 53.824 54.000 0.130 0.000 0.883 10 D CB 1.018 41.898 40.800 0.134 0.000 1.029 10 D HN 0.493 nan 8.370 nan 0.000 0.517 11 K N 4.315 124.788 120.400 0.123 0.000 2.234 11 K HA 0.275 4.596 4.320 0.001 0.000 0.282 11 K C -0.219 176.425 176.600 0.074 0.000 1.039 11 K CA -0.701 55.637 56.287 0.086 0.000 0.928 11 K CB 0.733 33.272 32.500 0.066 0.000 1.039 11 K HN 0.391 nan 8.250 nan 0.000 0.470 12 I N 7.433 128.016 120.570 0.022 0.000 2.301 12 I HA 0.023 4.194 4.170 0.001 0.000 0.292 12 I C 1.060 177.167 176.117 -0.016 0.000 1.046 12 I CA 0.072 61.343 61.300 -0.048 0.000 1.282 12 I CB 0.641 38.604 38.000 -0.062 0.000 1.409 12 I HN 0.749 nan 8.210 nan 0.000 0.484 13 L N 3.669 124.887 121.223 -0.008 0.000 2.307 13 L HA 0.091 4.431 4.340 0.001 0.000 0.211 13 L C 0.893 177.773 176.870 0.016 0.000 1.099 13 L CA 0.770 55.620 54.840 0.017 0.000 0.816 13 L CB -0.064 42.017 42.059 0.036 0.000 0.952 13 L HN 0.638 nan 8.230 nan 0.000 0.455 14 S N -0.974 114.732 115.700 0.011 0.000 2.563 14 S HA 0.252 4.723 4.470 0.001 0.000 0.279 14 S C -1.346 173.272 174.600 0.030 0.000 1.155 14 S CA -0.628 57.593 58.200 0.034 0.000 0.928 14 S CB 1.491 64.733 63.200 0.069 0.000 1.107 14 S HN 0.119 nan 8.310 nan 0.000 0.462 15 D N 3.056 123.472 120.400 0.027 0.000 2.895 15 D HA 0.256 4.896 4.640 0.001 0.000 0.350 15 D C 0.882 177.203 176.300 0.035 0.000 1.389 15 D CA -0.223 53.787 54.000 0.017 0.000 0.812 15 D CB 0.194 40.985 40.800 -0.015 0.000 1.164 15 D HN 0.543 nan 8.370 nan 0.000 0.455 16 N N -0.259 118.485 118.700 0.072 0.000 2.006 16 N HA -0.223 4.518 4.740 0.001 0.000 0.196 16 N C 1.063 176.635 175.510 0.103 0.000 1.057 16 N CA 1.837 54.936 53.050 0.082 0.000 0.853 16 N CB 0.067 38.616 38.487 0.104 0.000 1.051 16 N HN 0.296 nan 8.380 nan 0.000 0.423 17 Y N -1.843 118.406 120.300 -0.084 0.000 2.846 17 Y HA 0.417 4.968 4.550 0.001 0.000 0.258 17 Y C -0.200 175.500 175.900 -0.332 0.000 1.077 17 Y CA -0.439 57.497 58.100 -0.272 0.000 1.270 17 Y CB 0.163 38.364 38.460 -0.431 0.000 1.476 17 Y HN -0.027 nan 8.280 nan 0.000 0.460 18 F N 0.290 120.307 119.950 0.112 0.000 2.461 18 F HA 0.525 5.052 4.527 0.001 0.000 0.337 18 F C 0.085 175.893 175.800 0.014 0.000 1.079 18 F CA -0.829 57.146 58.000 -0.041 0.000 1.032 18 F CB 1.363 40.322 39.000 -0.068 0.000 1.327 18 F HN -0.381 nan 8.300 nan 0.000 0.491 19 T N 2.398 117.054 114.554 0.170 0.000 2.792 19 T HA 0.436 4.786 4.350 0.001 0.000 0.280 19 T C -1.339 173.450 174.700 0.149 0.000 0.990 19 T CA -0.435 61.704 62.100 0.064 0.000 0.960 19 T CB 1.395 70.217 68.868 -0.077 0.000 0.939 19 T HN 0.257 nan 8.240 nan 0.000 0.439 20 L N 5.105 126.421 121.223 0.156 0.000 2.287 20 L HA 0.460 4.800 4.340 0.001 0.000 0.287 20 L C -0.421 176.468 176.870 0.032 0.000 1.022 20 L CA -0.209 54.784 54.840 0.255 0.000 0.814 20 L CB 0.327 42.517 42.059 0.217 0.000 1.217 20 L HN 0.673 nan 8.230 nan 0.000 0.420 21 H N 3.709 122.861 119.070 0.136 0.000 2.595 21 H HA 0.356 4.912 4.556 0.001 0.000 0.346 21 H C -0.833 174.547 175.328 0.087 0.000 1.181 21 H CA -0.823 55.282 56.048 0.095 0.000 1.242 21 H CB 1.963 31.772 29.762 0.078 0.000 1.652 21 H HN 0.594 nan 8.280 nan 0.000 0.548 22 N N 1.806 120.633 118.700 0.212 0.000 2.540 22 N HA 0.256 4.996 4.740 0.001 0.000 0.275 22 N C -1.239 174.362 175.510 0.153 0.000 1.053 22 N CA -0.270 52.868 53.050 0.146 0.000 0.876 22 N CB 1.012 39.557 38.487 0.097 0.000 1.284 22 N HN 0.377 nan 8.380 nan 0.000 0.518 23 I N 2.255 122.924 120.570 0.164 0.000 2.336 23 I HA 0.237 4.408 4.170 0.001 0.000 0.292 23 I C -0.006 176.239 176.117 0.214 0.000 0.991 23 I CA -0.430 60.978 61.300 0.180 0.000 1.227 23 I CB 1.886 39.983 38.000 0.162 0.000 1.366 23 I HN 0.291 nan 8.210 nan 0.000 0.466 24 T N 6.270 120.925 114.554 0.168 0.000 2.758 24 T HA 0.558 4.908 4.350 0.001 0.000 0.285 24 T C -0.878 173.919 174.700 0.163 0.000 0.981 24 T CA -0.402 61.752 62.100 0.089 0.000 0.965 24 T CB 0.543 69.434 68.868 0.039 0.000 0.927 24 T HN 0.471 nan 8.240 nan 0.000 0.448 25 Y N -0.131 120.208 120.300 0.065 0.000 2.588 25 Y HA 0.773 5.324 4.550 0.000 0.000 0.343 25 Y C -1.292 174.670 175.900 0.104 0.000 1.065 25 Y CA -1.537 56.601 58.100 0.063 0.000 1.038 25 Y CB 1.310 39.792 38.460 0.038 0.000 1.297 25 Y HN 0.268 nan 8.280 nan 0.000 0.467 26 D N 2.958 123.487 120.400 0.216 0.000 2.278 26 D HA 0.534 5.174 4.640 0.001 0.000 0.245 26 D C -1.213 175.218 176.300 0.218 0.000 1.052 26 D CA -0.229 53.858 54.000 0.146 0.000 0.834 26 D CB 2.242 43.086 40.800 0.075 0.000 1.194 26 D HN 0.656 nan 8.370 nan 0.000 0.481 27 L N -0.827 120.529 121.223 0.222 0.000 2.422 27 L HA 0.631 4.972 4.340 0.001 0.000 0.264 27 L C 0.327 177.271 176.870 0.123 0.000 0.984 27 L CA -0.771 54.178 54.840 0.182 0.000 0.819 27 L CB 1.034 43.223 42.059 0.217 0.000 1.330 27 L HN 0.077 nan 8.230 nan 0.000 0.410 28 T N 0.479 115.081 114.554 0.079 0.000 2.715 28 T HA 0.837 5.188 4.350 0.001 0.000 0.320 28 T C 0.499 175.232 174.700 0.054 0.000 1.046 28 T CA 0.389 62.522 62.100 0.054 0.000 0.983 28 T CB 0.262 69.152 68.868 0.036 0.000 1.183 28 T HN 1.068 nan 8.240 nan 0.000 0.522 29 R N -0.917 119.605 120.500 0.037 0.000 2.817 29 R HA 0.768 5.109 4.340 0.001 0.000 0.268 29 R C 0.917 177.229 176.300 0.021 0.000 1.027 29 R CA -0.123 55.996 56.100 0.033 0.000 0.928 29 R CB -0.538 29.781 30.300 0.033 0.000 1.228 29 R HN 0.674 nan 8.270 nan 0.000 0.469 30 K N -0.143 120.267 120.400 0.016 0.000 2.280 30 K HA 0.007 4.327 4.320 0.001 0.000 0.202 30 K C 1.903 178.509 176.600 0.010 0.000 1.047 30 K CA 2.524 58.817 56.287 0.011 0.000 0.942 30 K CB -1.285 31.220 32.500 0.008 0.000 0.739 30 K HN 1.029 nan 8.250 nan 0.000 0.457 31 D N -1.228 119.179 120.400 0.012 0.000 2.096 31 D HA 0.307 4.947 4.640 0.001 0.000 0.214 31 D C 1.773 178.079 176.300 0.009 0.000 0.974 31 D CA 1.993 55.999 54.000 0.010 0.000 0.890 31 D CB -0.414 40.392 40.800 0.010 0.000 1.016 31 D HN 0.970 nan 8.370 nan 0.000 0.447 32 G N -1.371 107.436 108.800 0.011 0.000 4.511 32 G HA2 0.151 4.112 3.960 0.001 0.000 0.220 32 G HA3 0.151 4.112 3.960 0.001 0.000 0.220 32 G C 0.026 174.932 174.900 0.011 0.000 0.733 32 G CA 0.593 45.699 45.100 0.010 0.000 0.897 32 G HN 0.590 nan 8.290 nan 0.000 0.691 33 E N 0.321 120.528 120.200 0.012 0.000 2.314 33 E HA 0.614 4.965 4.350 0.001 0.000 0.262 33 E C -0.743 175.867 176.600 0.016 0.000 1.093 33 E CA -0.557 55.849 56.400 0.009 0.000 0.908 33 E CB 1.786 31.488 29.700 0.002 0.000 1.091 33 E HN -0.014 nan 8.360 nan 0.000 0.425 34 V N 3.124 123.044 119.914 0.009 0.000 2.443 34 V HA 0.394 4.515 4.120 0.001 0.000 0.272 34 V C 0.263 176.352 176.094 -0.009 0.000 1.002 34 V CA -0.364 61.947 62.300 0.018 0.000 0.840 34 V CB 0.646 32.481 31.823 0.020 0.000 1.042 34 V HN 0.646 nan 8.190 nan 0.000 0.446 35 I N 4.039 124.594 120.570 -0.025 0.000 2.498 35 I HA 0.898 5.068 4.170 0.001 0.000 0.301 35 I C 0.394 176.389 176.117 -0.204 0.000 0.984 35 I CA -1.171 60.053 61.300 -0.127 0.000 1.204 35 I CB 1.400 39.286 38.000 -0.190 0.000 1.362 35 I HN 0.825 nan 8.210 nan 0.000 0.471 36 R N 2.844 123.179 120.500 -0.276 0.000 2.540 36 R HA 0.832 5.173 4.340 0.001 0.000 0.287 36 R C -1.146 174.828 176.300 -0.544 0.000 0.980 36 R CA -0.496 55.427 56.100 -0.295 0.000 0.966 36 R CB 0.970 31.171 30.300 -0.166 0.000 1.106 36 R HN 0.868 nan 8.270 nan 0.000 0.480 37 H N 0.092 118.851 119.070 -0.518 0.000 2.797 37 H HA 0.517 5.073 4.556 0.001 0.000 0.362 37 H C -0.930 174.121 175.328 -0.463 0.000 1.183 37 H CA -1.088 54.669 56.048 -0.485 0.000 1.197 37 H CB 1.756 31.176 29.762 -0.571 0.000 1.835 37 H HN 0.436 nan 8.280 nan 0.000 0.567 38 K N 1.565 121.911 120.400 -0.091 0.000 2.471 38 K HA 0.523 4.843 4.320 0.001 0.000 0.252 38 K C -0.805 175.833 176.600 0.065 0.000 0.938 38 K CA -0.968 55.309 56.287 -0.017 0.000 0.796 38 K CB 2.003 34.500 32.500 -0.006 0.000 1.161 38 K HN 0.328 nan 8.250 nan 0.000 0.425 39 R N 1.981 122.567 120.500 0.143 0.000 2.575 39 R HA 0.223 4.564 4.340 0.001 0.000 0.293 39 R C -0.839 175.541 176.300 0.133 0.000 0.983 39 R CA -0.745 55.447 56.100 0.153 0.000 0.887 39 R CB 2.004 32.440 30.300 0.226 0.000 1.184 39 R HN 0.693 nan 8.270 nan 0.000 0.445 40 E N 1.815 122.077 120.200 0.105 0.000 2.316 40 E HA 0.272 4.623 4.350 0.001 0.000 0.275 40 E C -0.821 175.853 176.600 0.124 0.000 1.029 40 E CA -0.247 56.220 56.400 0.112 0.000 0.871 40 E CB 1.099 30.848 29.700 0.081 0.000 1.022 40 E HN 0.136 nan 8.360 nan 0.000 0.418 41 V N 5.247 125.263 119.914 0.169 0.000 2.525 41 V HA 0.169 4.290 4.120 0.001 0.000 0.299 41 V C -1.135 175.142 176.094 0.305 0.000 1.034 41 V CA -0.847 61.553 62.300 0.165 0.000 0.863 41 V CB 1.221 33.075 31.823 0.053 0.000 0.999 41 V HN 0.578 nan 8.190 nan 0.000 0.423 42 Y N 3.709 124.071 120.300 0.103 0.000 2.330 42 Y HA 0.671 5.222 4.550 0.001 0.000 0.336 42 Y C -0.416 175.539 175.900 0.091 0.000 1.036 42 Y CA -1.205 56.965 58.100 0.117 0.000 1.125 42 Y CB 1.607 40.108 38.460 0.069 0.000 1.194 42 Y HN 0.718 nan 8.280 nan 0.000 0.469 43 D N 5.381 125.649 120.400 -0.220 0.000 2.469 43 D HA 0.266 4.906 4.640 0.001 0.000 0.251 43 D C -0.283 175.722 176.300 -0.492 0.000 1.173 43 D CA -0.619 53.231 54.000 -0.249 0.000 0.882 43 D CB 0.642 41.458 40.800 0.027 0.000 1.129 43 D HN 0.765 nan 8.370 nan 0.000 0.549 44 R N 2.822 122.908 120.500 -0.690 0.000 2.586 44 R HA 0.538 4.879 4.340 0.001 0.000 0.336 44 R C 0.854 176.814 176.300 -0.567 0.000 1.060 44 R CA -0.269 55.177 56.100 -1.091 0.000 1.079 44 R CB 0.094 29.401 30.300 -1.655 0.000 1.317 44 R HN 0.404 nan 8.270 nan 0.000 0.568 45 G N 1.445 110.099 108.800 -0.243 0.000 2.846 45 G HA2 -0.255 3.705 3.960 0.001 0.000 0.660 45 G HA3 -0.255 3.705 3.960 0.001 0.000 0.660 45 G C -1.143 173.706 174.900 -0.085 0.000 1.464 45 G CA -0.660 44.382 45.100 -0.098 0.000 0.891 45 G HN 0.352 nan 8.290 nan 0.000 0.552 46 N N -0.019 118.673 118.700 -0.013 0.000 2.458 46 N HA 0.763 5.503 4.740 0.001 0.000 0.271 46 N C 0.697 176.226 175.510 0.032 0.000 1.210 46 N CA 0.465 53.527 53.050 0.020 0.000 0.978 46 N CB 1.554 40.092 38.487 0.086 0.000 1.206 46 N HN 1.281 nan 8.380 nan 0.000 0.536 47 G N -1.627 107.206 108.800 0.056 0.000 2.827 47 G HA2 0.757 4.718 3.960 0.001 0.000 0.296 47 G HA3 0.757 4.718 3.960 0.001 0.000 0.296 47 G C -1.850 173.104 174.900 0.091 0.000 1.362 47 G CA -0.475 44.652 45.100 0.045 0.000 0.809 47 G HN 0.671 nan 8.290 nan 0.000 0.522 48 A N -1.219 121.626 122.820 0.041 0.000 2.539 48 A HA 0.895 5.216 4.320 0.001 0.000 0.296 48 A C -0.685 176.888 177.584 -0.019 0.000 1.073 48 A CA -0.214 51.868 52.037 0.075 0.000 0.700 48 A CB 1.943 21.044 19.000 0.169 0.000 1.296 48 A HN 1.376 nan 8.150 nan 0.000 0.405 49 T N 0.506 115.032 114.554 -0.047 0.000 2.900 49 T HA 0.704 5.054 4.350 0.001 0.000 0.303 49 T C -1.547 173.181 174.700 0.046 0.000 1.142 49 T CA -0.311 61.742 62.100 -0.077 0.000 1.007 49 T CB 0.934 69.659 68.868 -0.237 0.000 1.156 49 T HN 1.154 nan 8.240 nan 0.000 0.490 50 I N 3.532 124.132 120.570 0.050 0.000 2.752 50 I HA 0.660 4.830 4.170 0.001 0.000 0.295 50 I C -1.945 174.225 176.117 0.087 0.000 1.219 50 I CA -1.184 60.179 61.300 0.106 0.000 1.030 50 I CB 1.869 39.907 38.000 0.064 0.000 1.259 50 I HN 0.626 nan 8.210 nan 0.000 0.423 51 L N 7.840 129.140 121.223 0.128 0.000 2.295 51 L HA 0.582 4.922 4.340 0.001 0.000 0.285 51 L C -1.527 175.439 176.870 0.160 0.000 1.035 51 L CA -0.198 54.722 54.840 0.135 0.000 0.806 51 L CB 1.380 43.537 42.059 0.164 0.000 1.214 51 L HN 0.483 nan 8.230 nan 0.000 0.426 52 L N 6.770 128.048 121.223 0.092 0.000 2.272 52 L HA 0.463 4.804 4.340 0.001 0.000 0.289 52 L C -1.011 176.009 176.870 0.251 0.000 1.032 52 L CA -0.771 54.110 54.840 0.069 0.000 0.810 52 L CB 0.872 42.789 42.059 -0.236 0.000 1.205 52 L HN 0.701 nan 8.230 nan 0.000 0.422 53 Y N 1.538 121.954 120.300 0.194 0.000 2.536 53 Y HA 0.584 5.134 4.550 0.001 0.000 0.347 53 Y C -0.839 175.016 175.900 -0.075 0.000 1.000 53 Y CA -1.199 56.965 58.100 0.108 0.000 1.051 53 Y CB 1.497 39.906 38.460 -0.084 0.000 1.259 53 Y HN 0.430 nan 8.280 nan 0.000 0.468 54 N N 1.663 120.273 118.700 -0.151 0.000 2.442 54 N HA 0.205 4.946 4.740 0.001 0.000 0.274 54 N C -0.237 175.199 175.510 -0.124 0.000 1.002 54 N CA -0.241 52.538 53.050 -0.451 0.000 0.910 54 N CB 2.135 40.187 38.487 -0.724 0.000 1.244 54 N HN 0.959 nan 8.380 nan 0.000 0.492 55 T N 2.105 116.606 114.554 -0.088 0.000 2.951 55 T HA -0.097 4.253 4.350 0.001 0.000 0.268 55 T C 1.600 176.284 174.700 -0.026 0.000 1.073 55 T CA 1.089 63.193 62.100 0.007 0.000 1.134 55 T CB 0.209 69.097 68.868 0.033 0.000 0.884 55 T HN 0.429 nan 8.240 nan 0.000 0.479 56 K N 2.518 122.871 120.400 -0.077 0.000 1.973 56 K HA -0.061 4.260 4.320 0.001 0.000 0.212 56 K C 1.778 178.361 176.600 -0.027 0.000 1.047 56 K CA 1.475 57.729 56.287 -0.055 0.000 0.937 56 K CB -0.105 32.347 32.500 -0.080 0.000 0.721 56 K HN 0.383 nan 8.250 nan 0.000 0.440 57 K N 0.470 120.848 120.400 -0.036 0.000 2.410 57 K HA 0.166 4.487 4.320 0.001 0.000 0.200 57 K C -0.486 176.141 176.600 0.045 0.000 1.023 57 K CA -0.266 56.026 56.287 0.009 0.000 1.149 57 K CB 0.393 32.903 32.500 0.016 0.000 0.859 57 K HN -0.104 nan 8.250 nan 0.000 0.514 58 K N 1.462 121.890 120.400 0.047 0.000 3.278 58 K HA -0.151 4.170 4.320 0.001 0.000 0.270 58 K C -0.408 176.284 176.600 0.154 0.000 0.955 58 K CA 1.559 57.906 56.287 0.101 0.000 0.723 58 K CB -2.614 29.959 32.500 0.122 0.000 1.382 58 K HN 0.786 nan 8.250 nan 0.000 0.461 59 T N -3.537 111.102 114.554 0.141 0.000 2.907 59 T HA 0.805 5.155 4.350 0.001 0.000 0.290 59 T C 0.201 175.066 174.700 0.275 0.000 1.066 59 T CA -0.414 61.812 62.100 0.210 0.000 1.012 59 T CB 2.775 71.768 68.868 0.208 0.000 1.184 59 T HN 0.296 nan 8.240 nan 0.000 0.522 60 V N -1.591 118.487 119.914 0.273 0.000 2.962 60 V HA 0.886 5.007 4.120 0.001 0.000 0.313 60 V C -0.859 175.297 176.094 0.103 0.000 1.099 60 V CA -1.058 61.388 62.300 0.243 0.000 0.971 60 V CB 1.686 33.654 31.823 0.241 0.000 1.028 60 V HN 0.868 nan 8.190 nan 0.000 0.430 61 V N 4.491 124.368 119.914 -0.061 0.000 2.417 61 V HA 0.625 4.746 4.120 0.001 0.000 0.291 61 V C -0.115 175.943 176.094 -0.060 0.000 1.024 61 V CA -0.200 61.989 62.300 -0.184 0.000 0.861 61 V CB 1.197 32.687 31.823 -0.554 0.000 0.985 61 V HN 0.822 nan 8.190 nan 0.000 0.436 62 L N 5.194 126.413 121.223 -0.007 0.000 2.277 62 L HA 0.727 5.068 4.340 0.001 0.000 0.254 62 L C -0.609 176.274 176.870 0.022 0.000 1.044 62 L CA -0.923 53.931 54.840 0.024 0.000 0.842 62 L CB 2.393 44.484 42.059 0.052 0.000 1.422 62 L HN 0.637 nan 8.230 nan 0.000 0.422 63 I N -1.393 119.194 120.570 0.028 0.000 3.002 63 I HA 0.702 4.873 4.170 0.001 0.000 0.310 63 I C -0.964 175.172 176.117 0.032 0.000 1.087 63 I CA -0.840 60.477 61.300 0.028 0.000 1.017 63 I CB 2.341 40.355 38.000 0.023 0.000 1.226 63 I HN 0.545 nan 8.210 nan 0.000 0.443 64 R N 2.896 123.415 120.500 0.032 0.000 2.628 64 R HA 0.600 4.940 4.340 0.001 0.000 0.288 64 R C -1.647 174.676 176.300 0.039 0.000 0.980 64 R CA -0.359 55.762 56.100 0.036 0.000 0.891 64 R CB 1.908 32.231 30.300 0.038 0.000 1.188 64 R HN 0.960 nan 8.270 nan 0.000 0.450 65 Q N 3.233 123.059 119.800 0.044 0.000 2.633 65 Q HA 0.229 4.570 4.340 0.001 0.000 0.289 65 Q C -1.651 174.394 176.000 0.075 0.000 0.940 65 Q CA -0.918 54.922 55.803 0.062 0.000 0.785 65 Q CB 1.160 29.928 28.738 0.050 0.000 1.467 65 Q HN 0.464 nan 8.270 nan 0.000 0.401 66 F N 1.962 121.890 119.950 -0.037 0.000 2.456 66 F HA 0.424 4.951 4.527 0.001 0.000 0.358 66 F C -0.575 175.208 175.800 -0.029 0.000 1.095 66 F CA -0.101 57.861 58.000 -0.064 0.000 1.216 66 F CB 0.715 39.635 39.000 -0.133 0.000 1.125 66 F HN 0.407 nan 8.300 nan 0.000 0.549 67 R N 6.705 126.721 120.500 -0.806 0.000 2.407 67 R HA 0.221 4.561 4.340 0.001 0.000 0.298 67 R C 0.776 176.646 176.300 -0.717 0.000 1.166 67 R CA -0.198 55.581 56.100 -0.535 0.000 1.006 67 R CB 0.859 31.023 30.300 -0.226 0.000 1.145 67 R HN 0.708 nan 8.270 nan 0.000 0.538 68 V N 0.617 120.160 119.914 -0.619 0.000 2.380 68 V HA -0.268 3.853 4.120 0.001 0.000 0.251 68 V C 2.125 178.245 176.094 0.042 0.000 1.063 68 V CA 2.155 64.362 62.300 -0.155 0.000 1.055 68 V CB -0.880 31.053 31.823 0.185 0.000 0.657 68 V HN 0.585 nan 8.190 nan 0.000 0.455 69 A N 1.334 124.152 122.820 -0.003 0.000 2.019 69 A HA -0.161 4.160 4.320 0.001 0.000 0.219 69 A C 2.456 180.052 177.584 0.020 0.000 1.164 69 A CA 2.571 54.626 52.037 0.029 0.000 0.644 69 A CB -0.966 18.053 19.000 0.031 0.000 0.805 69 A HN 0.798 nan 8.150 nan 0.000 0.449 70 T N -5.907 108.642 114.554 -0.007 0.000 3.031 70 T HA -0.107 4.244 4.350 0.001 0.000 0.254 70 T C 1.582 176.327 174.700 0.075 0.000 1.060 70 T CA 0.965 63.073 62.100 0.014 0.000 1.135 70 T CB -0.410 68.453 68.868 -0.008 0.000 0.896 70 T HN 0.515 nan 8.240 nan 0.000 0.472 71 W N 3.248 124.463 121.300 -0.142 0.000 2.363 71 W HA -0.038 4.622 4.660 0.001 0.000 0.296 71 W C 1.900 178.425 176.519 0.010 0.000 1.212 71 W CA 1.471 58.785 57.345 -0.052 0.000 1.260 71 W CB -0.386 29.054 29.460 -0.034 0.000 1.131 71 W HN 0.242 nan 8.180 nan 0.000 0.530 72 V N 0.256 120.167 119.914 -0.003 0.000 3.620 72 V HA 0.201 4.321 4.120 0.001 0.000 0.286 72 V C 0.041 176.076 176.094 -0.098 0.000 1.288 72 V CA 1.081 63.290 62.300 -0.153 0.000 1.178 72 V CB -0.981 30.809 31.823 -0.055 0.000 0.986 72 V HN 0.282 nan 8.190 nan 0.000 0.431 73 N N 0.465 119.130 118.700 -0.058 0.000 2.639 73 N HA 0.463 5.203 4.740 0.001 0.000 0.265 73 N C 0.706 176.203 175.510 -0.021 0.000 1.689 73 N CA 0.641 53.668 53.050 -0.038 0.000 0.813 73 N CB 0.714 39.191 38.487 -0.016 0.000 1.353 73 N HN 0.465 nan 8.380 nan 0.000 0.510 74 G N 0.890 109.671 108.800 -0.032 0.000 2.213 74 G HA2 -0.271 3.690 3.960 0.001 0.000 0.236 74 G HA3 -0.271 3.690 3.960 0.001 0.000 0.236 74 G C -0.015 174.899 174.900 0.022 0.000 0.991 74 G CA -0.088 45.007 45.100 -0.008 0.000 0.629 74 G HN 0.543 nan 8.290 nan 0.000 0.517 75 N N 1.237 119.967 118.700 0.049 0.000 2.678 75 N HA 0.414 5.155 4.740 0.001 0.000 0.231 75 N C 1.062 176.686 175.510 0.191 0.000 1.038 75 N CA 0.272 53.382 53.050 0.100 0.000 0.932 75 N CB 0.674 39.216 38.487 0.093 0.000 1.176 75 N HN 0.465 nan 8.380 nan 0.000 0.511 76 E N 1.244 121.535 120.200 0.152 0.000 2.068 76 E HA -0.284 4.066 4.350 0.001 0.000 0.207 76 E C 1.080 177.911 176.600 0.385 0.000 1.032 76 E CA 2.177 58.696 56.400 0.198 0.000 0.839 76 E CB 0.154 29.930 29.700 0.127 0.000 0.758 76 E HN 0.703 nan 8.360 nan 0.000 0.457 77 S N -1.755 114.125 115.700 0.300 0.000 2.496 77 S HA 0.113 4.584 4.470 0.001 0.000 0.224 77 S C 1.643 176.453 174.600 0.350 0.000 0.996 77 S CA 0.841 59.216 58.200 0.291 0.000 0.927 77 S CB 0.629 63.930 63.200 0.168 0.000 0.774 77 S HN 0.578 nan 8.310 nan 0.000 0.524 78 G N 0.451 109.469 108.800 0.365 0.000 2.225 78 G HA2 -0.236 3.725 3.960 0.001 0.000 0.254 78 G HA3 -0.236 3.725 3.960 0.001 0.000 0.254 78 G C -0.010 174.886 174.900 -0.008 0.000 0.988 78 G CA 0.145 45.336 45.100 0.151 0.000 0.625 78 G HN 0.532 nan 8.290 nan 0.000 0.527 79 Q N -0.136 119.735 119.800 0.119 0.000 2.313 79 Q HA 0.588 4.928 4.340 0.001 0.000 0.266 79 Q C -0.276 175.747 176.000 0.039 0.000 0.989 79 Q CA 0.121 55.973 55.803 0.082 0.000 0.890 79 Q CB 1.722 30.517 28.738 0.095 0.000 1.200 79 Q HN 0.499 nan 8.270 nan 0.000 0.396 80 L N 3.587 124.821 121.223 0.019 0.000 2.410 80 L HA 0.477 4.818 4.340 0.001 0.000 0.270 80 L C -1.025 175.862 176.870 0.027 0.000 0.983 80 L CA -0.286 54.564 54.840 0.017 0.000 0.822 80 L CB 1.719 43.774 42.059 -0.006 0.000 1.285 80 L HN 0.571 nan 8.230 nan 0.000 0.409 81 I N 4.457 125.047 120.570 0.034 0.000 2.312 81 I HA 0.325 4.495 4.170 0.001 0.000 0.291 81 I C -0.077 176.065 176.117 0.042 0.000 1.031 81 I CA -0.024 61.300 61.300 0.039 0.000 1.293 81 I CB 0.702 38.728 38.000 0.043 0.000 1.403 81 I HN 0.651 nan 8.210 nan 0.000 0.484 82 E N 3.542 123.766 120.200 0.040 0.000 2.423 82 E HA 0.436 4.786 4.350 0.001 0.000 0.269 82 E C -0.904 175.722 176.600 0.044 0.000 0.948 82 E CA -0.932 55.494 56.400 0.042 0.000 0.802 82 E CB 1.909 31.627 29.700 0.030 0.000 1.339 82 E HN 0.569 nan 8.360 nan 0.000 0.445 83 S N -0.396 115.333 115.700 0.048 0.000 2.537 83 S HA 0.197 4.667 4.470 0.001 0.000 0.275 83 S C 0.427 175.040 174.600 0.021 0.000 1.272 83 S CA -1.011 57.217 58.200 0.046 0.000 1.050 83 S CB 0.917 64.157 63.200 0.067 0.000 0.961 83 S HN 0.720 nan 8.310 nan 0.000 0.496 84 C N 3.284 122.593 119.300 0.015 0.000 2.378 84 C HA 0.434 4.895 4.460 0.001 0.000 0.395 84 C C 0.598 175.584 174.990 -0.007 0.000 1.476 84 C CA 0.730 59.751 59.018 0.005 0.000 1.541 84 C CB -1.980 25.761 27.740 0.001 0.000 2.524 84 C HN 1.283 nan 8.230 nan 0.000 0.595 85 A N 4.354 127.168 122.820 -0.010 0.000 2.586 85 A HA 0.980 5.300 4.320 0.001 0.000 0.290 85 A C -0.351 177.229 177.584 -0.007 0.000 1.086 85 A CA 0.074 52.099 52.037 -0.021 0.000 0.665 85 A CB 1.002 19.978 19.000 -0.039 0.000 1.279 85 A HN 2.308 nan 8.150 nan 0.000 0.423 86 G N -0.792 108.005 108.800 -0.007 0.000 2.547 86 G HA2 0.572 4.533 3.960 0.001 0.000 0.291 86 G HA3 0.572 4.533 3.960 0.001 0.000 0.291 86 G C -1.493 173.418 174.900 0.018 0.000 1.471 86 G CA -0.774 44.334 45.100 0.013 0.000 0.798 86 G HN 0.825 nan 8.290 nan 0.000 0.504 87 L N 1.365 122.613 121.223 0.042 0.000 2.397 87 L HA 0.270 4.610 4.340 0.001 0.000 0.271 87 L C 1.848 178.739 176.870 0.034 0.000 1.148 87 L CA -0.748 54.119 54.840 0.044 0.000 0.825 87 L CB 1.023 43.139 42.059 0.094 0.000 1.117 87 L HN 0.529 nan 8.230 nan 0.000 0.456 88 L N 0.922 122.159 121.223 0.022 0.000 2.012 88 L HA -0.196 4.145 4.340 0.001 0.000 0.210 88 L C 0.413 177.288 176.870 0.009 0.000 1.073 88 L CA 0.769 55.611 54.840 0.002 0.000 0.748 88 L CB -0.419 41.634 42.059 -0.010 0.000 0.891 88 L HN 0.739 nan 8.230 nan 0.000 0.431 89 D N 0.709 121.124 120.400 0.026 0.000 2.697 89 D HA -0.269 4.372 4.640 0.001 0.000 0.238 89 D C 0.667 176.973 176.300 0.009 0.000 1.152 89 D CA 1.026 55.042 54.000 0.027 0.000 0.666 89 D CB -1.231 39.594 40.800 0.040 0.000 1.037 89 D HN 0.613 nan 8.370 nan 0.000 0.423 90 N N -0.760 117.942 118.700 0.002 0.000 2.980 90 N HA -0.172 4.568 4.740 0.001 0.000 0.219 90 N C -0.592 174.910 175.510 -0.013 0.000 0.883 90 N CA 1.402 54.450 53.050 -0.004 0.000 1.018 90 N CB -0.385 38.101 38.487 -0.003 0.000 1.041 90 N HN 0.383 nan 8.380 nan 0.000 0.592 91 D N 0.789 121.178 120.400 -0.019 0.000 2.432 91 D HA 0.191 4.831 4.640 0.001 0.000 0.258 91 D C -0.048 176.223 176.300 -0.048 0.000 1.146 91 D CA -0.102 53.880 54.000 -0.031 0.000 1.015 91 D CB 0.946 41.725 40.800 -0.036 0.000 1.107 91 D HN 0.049 nan 8.370 nan 0.000 0.529 92 E N -0.066 120.101 120.200 -0.054 0.000 2.349 92 E HA 0.131 4.482 4.350 0.001 0.000 0.265 92 E C -1.550 174.992 176.600 -0.097 0.000 1.064 92 E CA -1.357 55.001 56.400 -0.070 0.000 0.886 92 E CB 1.354 31.026 29.700 -0.047 0.000 1.036 92 E HN 0.292 nan 8.360 nan 0.000 0.413 93 P HA -0.246 nan 4.420 nan 0.000 0.215 93 P C 1.409 178.647 177.300 -0.103 0.000 1.163 93 P CA 1.692 64.725 63.100 -0.111 0.000 0.894 93 P CB 0.183 31.766 31.700 -0.194 0.000 0.791 94 E N -0.545 119.596 120.200 -0.097 0.000 2.077 94 E HA -0.150 4.201 4.350 0.001 0.000 0.193 94 E C 1.879 178.329 176.600 -0.250 0.000 0.989 94 E CA 1.099 57.302 56.400 -0.329 0.000 0.800 94 E CB -0.419 29.186 29.700 -0.158 0.000 0.746 94 E HN -0.095 nan 8.360 nan 0.000 0.452 95 V N 1.017 120.848 119.914 -0.139 0.000 2.287 95 V HA -0.349 3.771 4.120 0.001 0.000 0.248 95 V C 2.662 178.689 176.094 -0.113 0.000 1.053 95 V CA 1.810 64.046 62.300 -0.106 0.000 1.027 95 V CB -0.612 31.171 31.823 -0.068 0.000 0.646 95 V HN 0.645 nan 8.190 nan 0.000 0.447 96 C N -0.149 119.085 119.300 -0.111 0.000 2.413 96 C HA -0.169 4.291 4.460 0.001 0.000 0.276 96 C C 2.551 177.470 174.990 -0.119 0.000 1.236 96 C CA 1.284 60.248 59.018 -0.091 0.000 1.735 96 C CB -0.987 26.712 27.740 -0.068 0.000 2.031 96 C HN 0.561 nan 8.230 nan 0.000 0.474 97 I N 1.175 121.624 120.570 -0.202 0.000 2.454 97 I HA -0.103 4.068 4.170 0.001 0.000 0.254 97 I C 2.623 178.624 176.117 -0.193 0.000 1.156 97 I CA 1.492 62.651 61.300 -0.235 0.000 1.433 97 I CB -0.624 37.090 38.000 -0.476 0.000 1.082 97 I HN 0.342 nan 8.210 nan 0.000 0.432 98 R N 0.001 120.389 120.500 -0.187 0.000 2.073 98 R HA -0.089 4.252 4.340 0.001 0.000 0.229 98 R C 2.212 178.466 176.300 -0.077 0.000 1.120 98 R CA 1.257 57.282 56.100 -0.125 0.000 0.967 98 R CB -0.274 29.956 30.300 -0.115 0.000 0.862 98 R HN 0.314 nan 8.270 nan 0.000 0.436 99 K N 0.432 120.790 120.400 -0.070 0.000 2.057 99 K HA -0.128 4.193 4.320 0.001 0.000 0.207 99 K C 1.998 178.576 176.600 -0.036 0.000 1.049 99 K CA 1.055 57.315 56.287 -0.045 0.000 0.931 99 K CB 0.025 32.502 32.500 -0.038 0.000 0.714 99 K HN 0.074 nan 8.250 nan 0.000 0.440 100 E N 0.852 121.027 120.200 -0.043 0.000 2.058 100 E HA -0.184 4.166 4.350 0.001 0.000 0.194 100 E C 2.110 178.698 176.600 -0.021 0.000 0.997 100 E CA 1.368 57.751 56.400 -0.029 0.000 0.801 100 E CB -0.359 29.321 29.700 -0.033 0.000 0.746 100 E HN 0.316 nan 8.360 nan 0.000 0.450 101 A N 1.331 124.134 122.820 -0.029 0.000 1.865 101 A HA -0.198 4.123 4.320 0.001 0.000 0.217 101 A C 2.409 180.003 177.584 0.016 0.000 1.191 101 A CA 1.564 53.600 52.037 -0.003 0.000 0.623 101 A CB -0.818 18.176 19.000 -0.010 0.000 0.826 101 A HN 0.200 nan 8.150 nan 0.000 0.444 102 I N -0.625 119.943 120.570 -0.002 0.000 2.127 102 I HA -0.289 3.882 4.170 0.001 0.000 0.241 102 I C 2.604 178.709 176.117 -0.021 0.000 1.075 102 I CA 1.920 63.213 61.300 -0.011 0.000 1.334 102 I CB -0.501 37.486 38.000 -0.020 0.000 1.040 102 I HN 0.450 nan 8.210 nan 0.000 0.405 103 E N 0.343 120.533 120.200 -0.018 0.000 2.077 103 E HA -0.220 4.131 4.350 0.001 0.000 0.193 103 E C 2.086 178.678 176.600 -0.013 0.000 0.989 103 E CA 1.244 57.634 56.400 -0.017 0.000 0.800 103 E CB 0.012 29.705 29.700 -0.012 0.000 0.746 103 E HN 0.548 nan 8.360 nan 0.000 0.452 104 E N -0.487 119.710 120.200 -0.004 0.000 2.102 104 E HA -0.065 4.286 4.350 0.001 0.000 0.190 104 E C 2.138 178.742 176.600 0.007 0.000 0.971 104 E CA 1.474 57.875 56.400 0.002 0.000 0.821 104 E CB 0.218 29.923 29.700 0.008 0.000 0.777 104 E HN 0.258 nan 8.360 nan 0.000 0.460 105 T N -3.437 111.132 114.554 0.024 0.000 3.015 105 T HA 0.270 4.620 4.350 0.001 0.000 0.250 105 T C 1.613 176.295 174.700 -0.029 0.000 1.057 105 T CA 0.626 62.765 62.100 0.065 0.000 1.066 105 T CB 0.833 69.814 68.868 0.189 0.000 0.959 105 T HN 0.278 nan 8.240 nan 0.000 0.488 106 G N 0.454 109.208 108.800 -0.076 0.000 2.195 106 G HA2 -0.211 3.749 3.960 0.001 0.000 0.246 106 G HA3 -0.211 3.749 3.960 0.001 0.000 0.246 106 G C -0.210 174.517 174.900 -0.289 0.000 0.984 106 G CA -0.029 44.948 45.100 -0.206 0.000 0.633 106 G HN 0.617 nan 8.290 nan 0.000 0.525 107 Y N 1.000 121.268 120.300 -0.054 0.000 2.326 107 Y HA 0.548 5.099 4.550 0.001 0.000 0.337 107 Y C 0.695 176.573 175.900 -0.035 0.000 1.023 107 Y CA -0.619 57.457 58.100 -0.041 0.000 1.143 107 Y CB 1.350 39.773 38.460 -0.063 0.000 1.183 107 Y HN 0.190 nan 8.280 nan 0.000 0.485 108 E N 4.401 124.666 120.200 0.109 0.000 1.986 108 E HA 0.339 4.690 4.350 0.001 0.000 0.264 108 E C -0.645 175.993 176.600 0.062 0.000 1.023 108 E CA -0.650 55.781 56.400 0.051 0.000 0.834 108 E CB 0.394 30.104 29.700 0.017 0.000 1.111 108 E HN 0.608 nan 8.360 nan 0.000 0.417 109 V N 1.893 121.836 119.914 0.048 0.000 3.096 109 V HA 0.410 4.531 4.120 0.001 0.000 0.306 109 V C 0.927 177.019 176.094 -0.003 0.000 1.088 109 V CA 0.387 62.701 62.300 0.024 0.000 1.129 109 V CB 1.237 33.056 31.823 -0.007 0.000 1.014 109 V HN 0.576 nan 8.190 nan 0.000 0.486 110 G N 1.235 110.029 108.800 -0.011 0.000 2.964 110 G HA2 0.203 4.163 3.960 0.001 0.000 0.191 110 G HA3 0.203 4.163 3.960 0.001 0.000 0.191 110 G C 0.246 175.133 174.900 -0.021 0.000 1.978 110 G CA 0.134 45.225 45.100 -0.016 0.000 0.861 110 G HN 0.992 nan 8.290 nan 0.000 0.584 111 E N -0.165 120.026 120.200 -0.015 0.000 2.373 111 E HA 0.407 4.758 4.350 0.001 0.000 0.263 111 E C -0.593 176.012 176.600 0.008 0.000 1.073 111 E CA -0.460 55.939 56.400 -0.002 0.000 0.894 111 E CB 1.413 31.117 29.700 0.008 0.000 1.008 111 E HN 0.314 nan 8.360 nan 0.000 0.420 112 V N 1.073 121.007 119.914 0.033 0.000 3.078 112 V HA 0.687 4.807 4.120 0.001 0.000 0.311 112 V C -0.936 175.247 176.094 0.149 0.000 1.138 112 V CA -1.099 61.251 62.300 0.084 0.000 1.007 112 V CB 1.898 33.741 31.823 0.033 0.000 1.045 112 V HN 0.782 nan 8.190 nan 0.000 0.432 113 R N 2.026 122.642 120.500 0.192 0.000 2.599 113 R HA 0.526 4.867 4.340 0.001 0.000 0.295 113 R C -0.928 175.429 176.300 0.096 0.000 0.963 113 R CA -0.732 55.446 56.100 0.130 0.000 0.883 113 R CB 2.017 32.363 30.300 0.075 0.000 1.171 113 R HN 0.967 nan 8.270 nan 0.000 0.450 114 K N 5.342 125.719 120.400 -0.038 0.000 2.248 114 K HA 0.195 4.516 4.320 0.001 0.000 0.281 114 K C 0.622 176.976 176.600 -0.411 0.000 1.054 114 K CA -0.303 55.756 56.287 -0.380 0.000 0.903 114 K CB 0.971 33.266 32.500 -0.342 0.000 1.077 114 K HN 0.640 nan 8.250 nan 0.000 0.474 115 L N 4.383 125.212 121.223 -0.656 0.000 2.145 115 L HA 0.178 4.518 4.340 0.001 0.000 0.201 115 L C 0.063 176.391 176.870 -0.905 0.000 1.075 115 L CA 0.347 54.577 54.840 -1.018 0.000 0.773 115 L CB -0.192 40.781 42.059 -1.810 0.000 0.936 115 L HN 0.615 nan 8.230 nan 0.000 0.451 116 F N -2.309 117.479 119.950 -0.271 0.000 3.132 116 F HA 0.381 4.909 4.527 0.001 0.000 0.331 116 F C -1.553 174.132 175.800 -0.191 0.000 1.108 116 F CA -2.045 55.813 58.000 -0.237 0.000 0.858 116 F CB 0.594 39.429 39.000 -0.274 0.000 1.420 116 F HN -0.201 nan 8.300 nan 0.000 0.454 117 E N 2.027 122.260 120.200 0.055 0.000 2.185 117 E HA 0.719 5.069 4.350 0.001 0.000 0.261 117 E C -1.502 174.958 176.600 -0.233 0.000 0.879 117 E CA -0.686 55.605 56.400 -0.182 0.000 0.756 117 E CB 2.547 31.977 29.700 -0.450 0.000 1.152 117 E HN 0.547 nan 8.360 nan 0.000 0.416 118 L N 2.488 123.631 121.223 -0.133 0.000 2.370 118 L HA 0.530 4.870 4.340 0.001 0.000 0.266 118 L C -0.449 176.295 176.870 -0.209 0.000 1.002 118 L CA -1.182 53.525 54.840 -0.222 0.000 0.818 118 L CB 1.008 42.917 42.059 -0.249 0.000 1.325 118 L HN 0.521 nan 8.230 nan 0.000 0.418 122 P HA 0.047 nan 4.420 nan 0.000 0.236 122 P C 1.520 178.781 177.300 -0.065 0.000 1.172 122 P CA 0.849 63.908 63.100 -0.068 0.000 0.759 122 P CB -0.276 31.356 31.700 -0.113 0.000 0.843 123 G N 0.733 109.520 108.800 -0.022 0.000 2.464 123 G HA2 -0.074 3.886 3.960 0.001 0.000 0.214 123 G HA3 -0.074 3.886 3.960 0.001 0.000 0.214 123 G C 1.410 176.311 174.900 0.001 0.000 1.218 123 G CA 0.913 46.005 45.100 -0.012 0.000 0.794 123 G HN 0.436 nan 8.290 nan 0.000 0.542 124 G N -1.162 107.654 108.800 0.026 0.000 3.829 124 G HA2 0.449 4.410 3.960 0.001 0.000 0.279 124 G HA3 0.449 4.410 3.960 0.001 0.000 0.279 124 G C -0.715 174.242 174.900 0.094 0.000 1.008 124 G CA 0.077 45.209 45.100 0.054 0.000 0.840 124 G HN 0.337 nan 8.290 nan 0.000 0.474 125 V N 1.166 121.121 119.914 0.068 0.000 2.588 125 V HA 0.336 4.456 4.120 0.001 0.000 0.304 125 V C 1.350 177.463 176.094 0.031 0.000 1.042 125 V CA 0.023 62.373 62.300 0.083 0.000 0.877 125 V CB 1.483 33.366 31.823 0.101 0.000 0.996 125 V HN 0.287 nan 8.190 nan 0.000 0.425 126 T N -0.417 114.141 114.554 0.006 0.000 3.023 126 T HA -0.028 4.323 4.350 0.001 0.000 0.266 126 T C 0.729 175.495 174.700 0.111 0.000 1.093 126 T CA 0.491 62.600 62.100 0.014 0.000 1.129 126 T CB -0.110 68.745 68.868 -0.021 0.000 0.899 126 T HN 0.706 nan 8.240 nan 0.000 0.491 127 E N 1.013 121.242 120.200 0.048 0.000 3.131 127 E HA -0.015 4.335 4.350 0.001 0.000 0.258 127 E C -0.958 175.704 176.600 0.103 0.000 0.901 127 E CA -0.120 56.306 56.400 0.042 0.000 0.964 127 E CB -0.033 29.663 29.700 -0.007 0.000 0.903 127 E HN 0.387 nan 8.360 nan 0.000 0.537 128 L N 6.807 128.035 121.223 0.008 0.000 2.356 128 L HA 0.420 4.761 4.340 0.001 0.000 0.277 128 L C -1.306 175.493 176.870 -0.119 0.000 0.996 128 L CA -0.661 54.073 54.840 -0.177 0.000 0.822 128 L CB 1.466 43.318 42.059 -0.344 0.000 1.256 128 L HN 0.400 nan 8.230 nan 0.000 0.413 129 I N 4.139 124.644 120.570 -0.107 0.000 2.404 129 I HA 0.304 4.474 4.170 0.001 0.000 0.293 129 I C -0.451 175.594 176.117 -0.120 0.000 0.992 129 I CA -0.549 60.689 61.300 -0.104 0.000 1.149 129 I CB 1.419 39.276 38.000 -0.238 0.000 1.315 129 I HN 0.635 nan 8.210 nan 0.000 0.446 130 H N 5.791 124.819 119.070 -0.071 0.000 2.604 130 H HA 0.398 4.955 4.556 0.001 0.000 0.306 130 H C -0.802 174.432 175.328 -0.157 0.000 1.075 130 H CA 0.015 56.038 56.048 -0.041 0.000 1.357 130 H CB 0.522 30.292 29.762 0.013 0.000 1.426 130 H HN 0.205 nan 8.280 nan 0.000 0.470 131 F N 3.654 123.474 119.950 -0.216 0.000 2.408 131 F HA 0.397 4.924 4.527 0.001 0.000 0.344 131 F C -0.356 175.119 175.800 -0.543 0.000 1.112 131 F CA -0.479 57.380 58.000 -0.234 0.000 1.096 131 F CB 0.463 39.348 39.000 -0.192 0.000 1.129 131 F HN 0.380 nan 8.300 nan 0.000 0.486 132 F N 3.301 123.255 119.950 0.007 0.000 2.603 132 F HA 0.725 5.253 4.527 0.001 0.000 0.317 132 F C -0.172 175.618 175.800 -0.017 0.000 1.066 132 F CA -1.271 56.707 58.000 -0.036 0.000 0.941 132 F CB 1.995 40.983 39.000 -0.019 0.000 1.291 132 F HN 0.286 nan 8.300 nan 0.000 0.472 133 I N 0.096 120.795 120.570 0.215 0.000 2.969 133 I HA 1.037 5.207 4.170 0.001 0.000 0.307 133 I C -1.341 174.920 176.117 0.241 0.000 1.149 133 I CA -1.056 60.373 61.300 0.216 0.000 1.008 133 I CB 2.359 40.465 38.000 0.176 0.000 1.232 133 I HN 0.722 nan 8.210 nan 0.000 0.435 134 A N 2.869 125.844 122.820 0.258 0.000 2.585 134 A HA 0.486 4.806 4.320 0.001 0.000 0.299 134 A C -1.279 176.165 177.584 -0.233 0.000 1.047 134 A CA -0.824 51.254 52.037 0.069 0.000 0.723 134 A CB 1.140 20.154 19.000 0.024 0.000 1.275 134 A HN 0.880 nan 8.150 nan 0.000 0.408 135 E N 0.894 120.776 120.200 -0.531 0.000 2.318 135 E HA 0.635 4.986 4.350 0.001 0.000 0.265 135 E C -0.492 175.911 176.600 -0.328 0.000 1.069 135 E CA -0.463 55.438 56.400 -0.831 0.000 0.893 135 E CB 0.888 30.049 29.700 -0.898 0.000 1.076 135 E HN 0.905 nan 8.360 nan 0.000 0.414 136 Y N -0.913 119.143 120.300 -0.408 0.000 2.693 136 Y HA 0.760 5.311 4.550 0.001 0.000 0.331 136 Y C -0.533 175.247 175.900 -0.201 0.000 1.092 136 Y CA -1.187 56.734 58.100 -0.299 0.000 1.131 136 Y CB 1.795 39.954 38.460 -0.503 0.000 1.318 136 Y HN 0.583 nan 8.280 nan 0.000 0.510 137 S N -0.605 115.109 115.700 0.023 0.000 2.550 137 S HA 0.281 4.752 4.470 0.001 0.000 0.270 137 S C -0.986 173.773 174.600 0.265 0.000 1.145 137 S CA -0.645 57.549 58.200 -0.010 0.000 0.852 137 S CB 1.360 64.542 63.200 -0.031 0.000 1.119 137 S HN 0.721 nan 8.310 nan 0.000 0.465 138 D N 1.893 122.412 120.400 0.198 0.000 2.378 138 D HA 0.064 4.705 4.640 0.001 0.000 0.222 138 D C 1.045 177.432 176.300 0.146 0.000 0.980 138 D CA 0.769 54.912 54.000 0.237 0.000 0.907 138 D CB -0.122 40.767 40.800 0.148 0.000 0.899 138 D HN 0.452 nan 8.370 nan 0.000 0.527 139 N N -0.057 118.711 118.700 0.112 0.000 2.446 139 N HA -0.011 4.730 4.740 0.001 0.000 0.179 139 N C 1.167 176.721 175.510 0.074 0.000 1.054 139 N CA 0.406 53.495 53.050 0.066 0.000 0.905 139 N CB 0.190 38.701 38.487 0.039 0.000 0.973 139 N HN 0.311 nan 8.380 nan 0.000 0.448 140 Q N -0.616 119.271 119.800 0.144 0.000 2.398 140 Q HA 0.092 4.433 4.340 0.001 0.000 0.204 140 Q C 0.779 176.811 176.000 0.052 0.000 0.932 140 Q CA 0.039 55.928 55.803 0.144 0.000 0.916 140 Q CB 0.447 29.335 28.738 0.250 0.000 1.024 140 Q HN 0.101 nan 8.270 nan 0.000 0.504 152 D N 1.617 122.012 120.400 -0.008 0.000 2.389 152 D HA 0.202 4.843 4.640 0.001 0.000 0.206 152 D C 0.668 176.978 176.300 0.016 0.000 1.055 152 D CA 0.086 54.086 54.000 0.000 0.000 0.856 152 D CB 1.144 41.945 40.800 0.003 0.000 0.957 152 D HN 0.237 nan 8.370 nan 0.000 0.509 153 I N 1.300 121.877 120.570 0.011 0.000 2.418 153 I HA 0.181 4.352 4.170 0.001 0.000 0.287 153 I C -0.496 175.628 176.117 0.012 0.000 1.008 153 I CA -0.839 60.471 61.300 0.017 0.000 1.104 153 I CB 2.573 40.582 38.000 0.015 0.000 1.264 153 I HN -0.129 nan 8.210 nan 0.000 0.438 154 E N 6.748 126.958 120.200 0.018 0.000 2.134 154 E HA 0.397 4.748 4.350 0.001 0.000 0.278 154 E C -1.320 175.293 176.600 0.021 0.000 0.959 154 E CA -0.632 55.778 56.400 0.017 0.000 0.783 154 E CB 1.548 31.260 29.700 0.020 0.000 1.095 154 E HN 0.348 nan 8.360 nan 0.000 0.399 155 V N 6.273 126.198 119.914 0.019 0.000 2.488 155 V HA 0.204 4.325 4.120 0.001 0.000 0.277 155 V C 0.220 176.335 176.094 0.034 0.000 1.046 155 V CA -0.318 61.999 62.300 0.029 0.000 0.986 155 V CB 0.639 32.482 31.823 0.033 0.000 0.989 155 V HN 0.638 nan 8.190 nan 0.000 0.475 156 L N 4.835 126.078 121.223 0.034 0.000 2.313 156 L HA 0.619 4.959 4.340 0.001 0.000 0.283 156 L C -0.090 176.802 176.870 0.037 0.000 1.013 156 L CA -0.307 54.556 54.840 0.039 0.000 0.816 156 L CB 1.893 43.976 42.059 0.041 0.000 1.236 156 L HN 0.690 nan 8.230 nan 0.000 0.419 157 E N 5.330 125.562 120.200 0.053 0.000 2.165 157 E HA 0.709 5.059 4.350 0.001 0.000 0.266 157 E C -1.622 175.031 176.600 0.088 0.000 0.889 157 E CA -0.600 55.840 56.400 0.067 0.000 0.756 157 E CB 1.467 31.224 29.700 0.095 0.000 1.131 157 E HN 0.538 nan 8.360 nan 0.000 0.411 158 L N 1.578 122.866 121.223 0.108 0.000 2.518 158 L HA 0.691 5.032 4.340 0.001 0.000 0.257 158 L C -2.707 174.248 176.870 0.142 0.000 0.980 158 L CA -2.597 52.309 54.840 0.109 0.000 0.837 158 L CB 1.823 43.935 42.059 0.088 0.000 1.410 158 L HN 0.320 nan 8.230 nan 0.000 0.410 159 P HA -0.028 nan 4.420 nan 0.000 0.268 159 P C 0.494 177.912 177.300 0.196 0.000 1.204 159 P CA -0.015 63.177 63.100 0.153 0.000 0.768 159 P CB 0.587 32.350 31.700 0.105 0.000 0.842 160 F N 4.032 124.022 119.950 0.067 0.000 2.147 160 F HA -0.258 4.270 4.527 0.001 0.000 0.301 160 F C 2.232 178.057 175.800 0.041 0.000 1.084 160 F CA 2.466 60.502 58.000 0.059 0.000 1.268 160 F CB -0.974 38.060 39.000 0.056 0.000 1.009 160 F HN 0.355 nan 8.300 nan 0.000 0.486 161 S N -0.731 114.928 115.700 -0.068 0.000 2.402 161 S HA -0.246 4.224 4.470 0.001 0.000 0.229 161 S C 2.057 176.582 174.600 -0.126 0.000 1.021 161 S CA 1.047 59.135 58.200 -0.187 0.000 0.974 161 S CB -0.842 62.317 63.200 -0.068 0.000 0.800 161 S HN 0.718 nan 8.310 nan 0.000 0.484 162 Q N 1.148 120.924 119.800 -0.040 0.000 2.123 162 Q HA 0.064 4.404 4.340 0.001 0.000 0.199 162 Q C 2.221 178.206 176.000 -0.026 0.000 0.966 162 Q CA 1.110 56.902 55.803 -0.018 0.000 0.845 162 Q CB -0.484 28.265 28.738 0.020 0.000 0.907 162 Q HN 0.714 nan 8.270 nan 0.000 0.439 163 A N 0.667 123.477 122.820 -0.017 0.000 1.969 163 A HA -0.098 4.222 4.320 0.001 0.000 0.218 163 A C 1.980 179.526 177.584 -0.062 0.000 1.169 163 A CA 0.849 52.888 52.037 0.004 0.000 0.635 163 A CB -0.476 18.581 19.000 0.096 0.000 0.810 163 A HN 0.428 nan 8.150 nan 0.000 0.445 164 L N -0.584 120.523 121.223 -0.193 0.000 2.109 164 L HA -0.060 4.280 4.340 0.001 0.000 0.207 164 L C 1.620 178.422 176.870 -0.114 0.000 1.086 164 L CA 0.694 55.407 54.840 -0.211 0.000 0.760 164 L CB -0.480 41.352 42.059 -0.380 0.000 0.910 164 L HN 0.443 nan 8.230 nan 0.000 0.437 168 K N 1.237 121.630 120.400 -0.010 0.000 2.097 168 K HA -0.092 4.229 4.320 0.001 0.000 0.205 168 K C 1.753 178.352 176.600 -0.002 0.000 1.050 168 K CA 2.142 58.424 56.287 -0.008 0.000 0.938 168 K CB -0.191 32.300 32.500 -0.016 0.000 0.718 168 K HN 0.513 nan 8.250 nan 0.000 0.442 169 T N -2.611 111.943 114.554 -0.000 0.000 3.148 169 T HA 0.130 4.480 4.350 0.001 0.000 0.253 169 T C 1.414 176.120 174.700 0.011 0.000 1.134 169 T CA 0.614 62.717 62.100 0.005 0.000 1.051 169 T CB 0.209 69.080 68.868 0.006 0.000 0.959 169 T HN 0.387 nan 8.240 nan 0.000 0.525 170 G N 1.377 110.185 108.800 0.012 0.000 2.179 170 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 170 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 170 G C 0.668 175.582 174.900 0.023 0.000 0.977 170 G CA 0.388 45.498 45.100 0.017 0.000 0.641 170 G HN 0.572 nan 8.290 nan 0.000 0.533 171 E N -0.523 119.690 120.200 0.023 0.000 2.204 171 E HA 0.076 4.426 4.350 0.001 0.000 0.195 171 E C 0.942 177.561 176.600 0.032 0.000 0.990 171 E CA 0.657 57.074 56.400 0.028 0.000 0.821 171 E CB 0.203 29.918 29.700 0.026 0.000 0.750 171 E HN 0.611 nan 8.360 nan 0.000 0.477 172 I N 1.673 122.262 120.570 0.031 0.000 2.382 172 I HA 0.203 4.374 4.170 0.001 0.000 0.285 172 I C 0.075 176.214 176.117 0.037 0.000 1.007 172 I CA -0.357 60.966 61.300 0.038 0.000 1.142 172 I CB 1.116 39.142 38.000 0.044 0.000 1.289 172 I HN -0.018 nan 8.210 nan 0.000 0.453 173 R N 2.964 123.486 120.500 0.038 0.000 2.734 173 R HA 0.374 4.714 4.340 0.001 0.000 0.395 173 R C -0.973 175.350 176.300 0.040 0.000 1.096 173 R CA -0.644 55.478 56.100 0.036 0.000 1.071 173 R CB 0.203 30.521 30.300 0.030 0.000 1.348 173 R HN 0.406 nan 8.270 nan 0.000 0.600 174 D N -0.140 120.290 120.400 0.049 0.000 2.344 174 D HA 0.309 4.950 4.640 0.001 0.000 0.239 174 D C 1.278 177.622 176.300 0.075 0.000 1.064 174 D CA -0.371 53.661 54.000 0.055 0.000 0.829 174 D CB 1.682 42.513 40.800 0.052 0.000 1.129 174 D HN 0.148 nan 8.370 nan 0.000 0.506 175 G N 4.215 113.060 108.800 0.076 0.000 2.631 175 G HA2 -0.407 3.554 3.960 0.001 0.000 0.219 175 G HA3 -0.407 3.554 3.960 0.001 0.000 0.219 175 G C 1.298 176.292 174.900 0.158 0.000 1.214 175 G CA 1.563 46.721 45.100 0.098 0.000 0.785 175 G HN 0.693 nan 8.290 nan 0.000 0.596 176 K N -0.528 119.991 120.400 0.199 0.000 2.152 176 K HA -0.061 4.259 4.320 0.001 0.000 0.206 176 K C 2.273 179.052 176.600 0.297 0.000 1.048 176 K CA 1.904 58.399 56.287 0.346 0.000 0.933 176 K CB -0.744 31.846 32.500 0.151 0.000 0.721 176 K HN 0.273 nan 8.250 nan 0.000 0.447 177 T N 1.162 115.821 114.554 0.175 0.000 2.777 177 T HA -0.054 4.296 4.350 0.001 0.000 0.266 177 T C 2.063 176.861 174.700 0.163 0.000 1.040 177 T CA 1.200 63.393 62.100 0.154 0.000 1.141 177 T CB -0.178 68.754 68.868 0.107 0.000 0.868 177 T HN 0.043 nan 8.240 nan 0.000 0.444 178 V N 1.383 121.380 119.914 0.138 0.000 2.358 178 V HA -0.099 4.021 4.120 0.001 0.000 0.246 178 V C 2.472 178.651 176.094 0.143 0.000 1.047 178 V CA 1.318 63.689 62.300 0.118 0.000 1.035 178 V CB -0.655 31.217 31.823 0.081 0.000 0.658 178 V HN 0.388 nan 8.190 nan 0.000 0.452 179 L N -0.815 120.506 121.223 0.163 0.000 1.971 179 L HA -0.253 4.088 4.340 0.001 0.000 0.215 179 L C 2.424 179.436 176.870 0.236 0.000 1.072 179 L CA 1.865 56.802 54.840 0.162 0.000 0.758 179 L CB -0.409 41.726 42.059 0.127 0.000 0.889 179 L HN 0.288 nan 8.230 nan 0.000 0.433 180 L N -0.941 120.454 121.223 0.287 0.000 2.042 180 L HA -0.282 4.058 4.340 0.001 0.000 0.210 180 L C 2.465 179.492 176.870 0.262 0.000 1.076 180 L CA 1.288 56.293 54.840 0.275 0.000 0.749 180 L CB -0.417 41.801 42.059 0.264 0.000 0.893 180 L HN 0.291 nan 8.230 nan 0.000 0.432 181 L N -0.535 120.836 121.223 0.247 0.000 2.027 181 L HA -0.198 4.143 4.340 0.001 0.000 0.206 181 L C 2.280 179.324 176.870 0.291 0.000 1.074 181 L CA 1.039 56.061 54.840 0.304 0.000 0.745 181 L CB -0.563 41.646 42.059 0.250 0.000 0.898 181 L HN 0.348 nan 8.230 nan 0.000 0.433 182 N N -0.890 117.927 118.700 0.195 0.000 2.381 182 N HA -0.212 4.528 4.740 0.001 0.000 0.182 182 N C 1.638 177.219 175.510 0.119 0.000 1.025 182 N CA 0.992 54.120 53.050 0.130 0.000 0.888 182 N CB -0.207 38.331 38.487 0.086 0.000 0.965 182 N HN 0.368 nan 8.380 nan 0.000 0.438 183 Y N 1.004 121.342 120.300 0.062 0.000 2.184 183 Y HA -0.065 4.485 4.550 0.001 0.000 0.290 183 Y C 2.189 178.056 175.900 -0.055 0.000 1.129 183 Y CA 0.821 58.928 58.100 0.011 0.000 1.144 183 Y CB -0.364 38.107 38.460 0.017 0.000 0.995 183 Y HN -0.070 nan 8.280 nan 0.000 0.513 184 L N 0.984 122.242 121.223 0.058 0.000 2.079 184 L HA -0.236 4.104 4.340 0.001 0.000 0.210 184 L C 2.502 179.250 176.870 -0.203 0.000 1.081 184 L CA 2.157 56.878 54.840 -0.199 0.000 0.752 184 L CB -1.060 40.779 42.059 -0.367 0.000 0.896 184 L HN 0.458 nan 8.230 nan 0.000 0.433 185 Q N -0.961 118.904 119.800 0.109 0.000 2.096 185 Q HA -0.200 4.140 4.340 0.001 0.000 0.204 185 Q C 1.401 177.259 176.000 -0.236 0.000 0.982 185 Q CA 2.141 58.025 55.803 0.135 0.000 0.850 185 Q CB -0.151 28.677 28.738 0.151 0.000 0.901 185 Q HN 0.669 nan 8.270 nan 0.000 0.422 186 T N -2.191 112.165 114.554 -0.330 0.000 3.324 186 T HA 0.126 4.476 4.350 0.001 0.000 0.250 186 T C 1.160 175.501 174.700 -0.598 0.000 1.059 186 T CA 0.373 62.187 62.100 -0.478 0.000 0.951 186 T CB 0.289 68.982 68.868 -0.292 0.000 1.030 186 T HN 0.271 nan 8.240 nan 0.000 0.576 187 S N 0.135 115.476 115.700 -0.599 0.000 2.524 187 S HA 0.085 4.556 4.470 0.001 0.000 0.222 187 S C 0.778 175.232 174.600 -0.243 0.000 1.040 187 S CA -0.148 57.788 58.200 -0.440 0.000 0.915 187 S CB -0.483 62.443 63.200 -0.456 0.000 0.831 187 S HN 0.585 nan 8.310 nan 0.000 0.492 188 H N 0.821 119.810 119.070 -0.135 0.000 2.899 188 H HA -0.099 4.457 4.556 0.001 0.000 0.282 188 H C 0.012 175.286 175.328 -0.091 0.000 1.198 188 H CA 1.015 57.015 56.048 -0.080 0.000 1.140 188 H CB -2.359 27.369 29.762 -0.056 0.000 1.317 188 H HN 0.460 nan 8.280 nan 0.000 0.375 191 D N 0.000 120.451 120.400 0.086 0.000 6.856 191 D HA 0.000 4.640 4.640 0.001 0.000 0.175 191 D CA 0.000 54.058 54.000 0.097 0.000 0.868 191 D CB 0.000 40.888 40.800 0.146 0.000 0.688 191 D HN 0.000 nan 8.370 nan 0.000 0.683