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 3cc4_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.877 175.800 0.129 0.000 0.967 10 F CA 0.000 58.074 58.000 0.123 0.000 1.383 10 F CB 0.000 39.076 39.000 0.127 0.000 1.145 11 H N 1.315 119.862 119.070 -0.872 0.000 2.431 11 H HA 0.204 4.760 4.556 -0.000 0.000 0.295 11 H C 1.662 176.816 175.328 -0.290 0.000 1.038 11 H CA 1.491 57.166 56.048 -0.621 0.000 1.360 11 H CB -0.617 28.615 29.762 -0.884 0.000 1.433 11 H HN 0.635 nan 8.280 nan 0.000 0.536 12 E N 0.486 120.180 120.200 -0.842 0.000 2.110 12 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 12 E C 0.999 177.461 176.600 -0.230 0.000 0.988 12 E CA 0.761 56.859 56.400 -0.503 0.000 0.804 12 E CB 0.188 29.582 29.700 -0.510 0.000 0.745 12 E HN 0.235 nan 8.360 nan 0.000 0.458 13 M N 0.164 119.666 119.600 -0.164 0.000 2.571 13 M HA 0.139 4.619 4.480 -0.000 0.000 0.235 13 M C 0.899 177.197 176.300 -0.002 0.000 1.216 13 M CA 0.421 55.693 55.300 -0.048 0.000 0.979 13 M CB 0.360 32.961 32.600 0.002 0.000 1.616 13 M HN 0.016 nan 8.290 nan 0.000 0.469 14 R N 0.447 120.906 120.500 -0.068 0.000 2.556 14 R HA 0.144 4.484 4.340 -0.000 0.000 0.276 14 R C 0.001 176.220 176.300 -0.135 0.000 0.931 14 R CA 0.147 56.196 56.100 -0.085 0.000 1.061 14 R CB 0.933 31.215 30.300 -0.031 0.000 1.432 14 R HN 0.540 nan 8.270 nan 0.000 0.547 15 E N 2.887 123.007 120.200 -0.134 0.000 2.290 15 E HA 0.262 4.612 4.350 -0.000 0.000 0.277 15 E C -2.421 174.010 176.600 -0.282 0.000 1.035 15 E CA -2.065 54.242 56.400 -0.156 0.000 0.873 15 E CB 0.486 30.139 29.700 -0.080 0.000 1.029 15 E HN -0.171 nan 8.360 nan 0.000 0.419 16 P HA -0.029 nan 4.420 nan 0.000 0.269 16 P C -0.750 175.998 177.300 -0.919 0.000 1.217 16 P CA 0.090 62.758 63.100 -0.720 0.000 0.783 16 P CB 0.442 31.605 31.700 -0.895 0.000 0.898 17 R N 0.356 120.523 120.500 -0.554 0.000 2.781 17 R HA 0.651 4.991 4.340 -0.000 0.000 0.269 17 R C -1.188 175.064 176.300 -0.079 0.000 1.025 17 R CA -1.019 54.936 56.100 -0.243 0.000 0.914 17 R CB 0.787 31.031 30.300 -0.094 0.000 1.236 17 R HN 0.165 nan 8.270 nan 0.000 0.465 18 I N 1.932 122.548 120.570 0.077 0.000 2.312 18 I HA 0.107 4.277 4.170 -0.000 0.000 0.291 18 I C 1.160 177.299 176.117 0.037 0.000 1.031 18 I CA -0.242 61.115 61.300 0.095 0.000 1.293 18 I CB 1.473 39.572 38.000 0.164 0.000 1.403 18 I HN 0.763 nan 8.210 nan 0.000 0.484 19 E N 6.586 126.784 120.200 -0.004 0.000 2.042 19 E HA -0.006 4.344 4.350 -0.000 0.000 0.189 19 E C 0.135 176.743 176.600 0.013 0.000 0.974 19 E CA 1.044 57.444 56.400 -0.000 0.000 0.806 19 E CB 0.507 30.179 29.700 -0.048 0.000 0.769 19 E HN 0.688 nan 8.360 nan 0.000 0.451 20 K N -1.271 119.125 120.400 -0.008 0.000 2.562 20 K HA 0.416 4.736 4.320 -0.000 0.000 0.267 20 K C -1.317 175.250 176.600 -0.054 0.000 0.938 20 K CA -0.683 55.590 56.287 -0.023 0.000 0.840 20 K CB 1.991 34.477 32.500 -0.023 0.000 1.390 20 K HN -0.212 nan 8.250 nan 0.000 0.428 21 V N 2.352 122.222 119.914 -0.073 0.000 2.326 21 V HA 0.237 4.357 4.120 -0.000 0.000 0.281 21 V C -0.631 175.360 176.094 -0.172 0.000 1.015 21 V CA -0.814 61.417 62.300 -0.114 0.000 0.823 21 V CB 1.436 33.222 31.823 -0.062 0.000 1.009 21 V HN 0.595 nan 8.190 nan 0.000 0.436 22 V N 6.129 125.941 119.914 -0.170 0.000 2.334 22 V HA 0.308 4.428 4.120 -0.000 0.000 0.267 22 V C 0.227 176.218 176.094 -0.171 0.000 1.040 22 V CA -0.541 61.664 62.300 -0.158 0.000 0.866 22 V CB 1.441 33.189 31.823 -0.125 0.000 1.019 22 V HN 0.688 nan 8.190 nan 0.000 0.468 23 V N 4.605 124.398 119.914 -0.201 0.000 2.383 23 V HA 0.636 4.756 4.120 -0.000 0.000 0.275 23 V C -0.358 175.703 176.094 -0.055 0.000 1.036 23 V CA 0.017 62.211 62.300 -0.176 0.000 0.889 23 V CB 1.093 32.721 31.823 -0.324 0.000 0.985 23 V HN 0.995 nan 8.190 nan 0.000 0.459 24 H N 6.544 125.535 119.070 -0.131 0.000 2.930 24 H HA 0.579 5.135 4.556 -0.000 0.000 0.371 24 H C -1.861 173.422 175.328 -0.075 0.000 1.169 24 H CA -1.253 54.736 56.048 -0.098 0.000 1.157 24 H CB 2.343 32.047 29.762 -0.097 0.000 1.789 24 H HN 0.737 nan 8.280 nan 0.000 0.547 25 M N 3.443 122.559 119.600 -0.806 0.000 2.053 25 M HA 0.255 4.735 4.480 -0.000 0.000 0.297 25 M C 0.069 175.953 176.300 -0.694 0.000 0.921 25 M CA -0.713 54.203 55.300 -0.639 0.000 0.918 25 M CB 1.968 34.404 32.600 -0.274 0.000 1.499 25 M HN 0.786 nan 8.290 nan 0.000 0.422 26 G N 3.715 112.127 108.800 -0.646 0.000 2.663 26 G HA2 0.466 4.426 3.960 -0.000 0.000 0.320 26 G HA3 0.466 4.426 3.960 -0.000 0.000 0.320 26 G C 0.549 175.362 174.900 -0.145 0.000 0.937 26 G CA -0.354 44.630 45.100 -0.193 0.000 1.332 26 G HN 0.793 nan 8.290 nan 0.000 0.461 27 I N 1.638 122.109 120.570 -0.165 0.000 2.201 27 I HA 0.216 4.386 4.170 -0.000 0.000 0.233 27 I C 2.198 178.117 176.117 -0.329 0.000 1.067 27 I CA 1.220 62.381 61.300 -0.232 0.000 1.354 27 I CB -0.037 37.820 38.000 -0.238 0.000 1.108 27 I HN 0.543 nan 8.210 nan 0.000 0.411 28 G N -0.573 108.027 108.800 -0.333 0.000 2.738 28 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.195 28 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.195 28 G C 0.086 174.866 174.900 -0.201 0.000 1.001 28 G CA 0.045 44.984 45.100 -0.269 0.000 0.759 28 G HN 0.679 nan 8.290 nan 0.000 0.494 36 N N 1.859 120.574 118.700 0.026 0.000 2.457 36 N HA 0.086 4.826 4.740 -0.000 0.000 0.180 36 N C 1.404 176.919 175.510 0.009 0.000 1.050 36 N CA 1.345 54.406 53.050 0.017 0.000 0.906 36 N CB -0.230 38.270 38.487 0.020 0.000 0.968 36 N HN 0.695 nan 8.380 nan 0.000 0.445 37 A N 0.986 123.809 122.820 0.005 0.000 2.248 37 A HA -0.065 4.255 4.320 -0.000 0.000 0.210 37 A C 1.935 179.511 177.584 -0.014 0.000 1.174 37 A CA 0.537 52.570 52.037 -0.008 0.000 0.750 37 A CB -0.457 18.530 19.000 -0.022 0.000 0.780 37 A HN 0.365 nan 8.150 nan 0.000 0.478 38 E N 0.036 120.230 120.200 -0.009 0.000 2.152 38 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 38 E C 0.904 177.499 176.600 -0.008 0.000 0.983 38 E CA 0.897 57.290 56.400 -0.011 0.000 0.818 38 E CB -0.076 29.619 29.700 -0.007 0.000 0.758 38 E HN 0.592 nan 8.360 nan 0.000 0.467 39 D N 1.054 121.452 120.400 -0.002 0.000 2.144 39 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 39 D C 2.138 178.440 176.300 0.005 0.000 0.978 39 D CA 1.026 55.027 54.000 0.001 0.000 0.833 39 D CB -0.104 40.698 40.800 0.004 0.000 0.961 39 D HN 0.371 nan 8.370 nan 0.000 0.470 40 I N -1.914 118.659 120.570 0.005 0.000 2.928 40 I HA -0.038 4.132 4.170 -0.000 0.000 0.266 40 I C 2.100 178.228 176.117 0.019 0.000 1.234 40 I CA 0.497 61.804 61.300 0.013 0.000 1.483 40 I CB -0.232 37.776 38.000 0.013 0.000 1.097 40 I HN -0.124 nan 8.210 nan 0.000 0.455 41 L N 1.492 122.717 121.223 0.004 0.000 2.127 41 L HA 0.148 4.488 4.340 -0.000 0.000 0.203 41 L C 2.703 179.570 176.870 -0.006 0.000 1.080 41 L CA 1.167 56.004 54.840 -0.005 0.000 0.768 41 L CB -0.824 41.214 42.059 -0.035 0.000 0.924 41 L HN 0.377 nan 8.230 nan 0.000 0.444 42 G N -0.412 108.384 108.800 -0.006 0.000 2.509 42 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 42 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 42 G C 1.379 176.286 174.900 0.012 0.000 1.124 42 G CA 0.356 45.453 45.100 -0.004 0.000 0.776 42 G HN 0.408 nan 8.290 nan 0.000 0.547 43 E N -0.630 119.584 120.200 0.024 0.000 2.166 43 E HA 0.184 4.534 4.350 -0.000 0.000 0.192 43 E C 2.149 178.786 176.600 0.061 0.000 0.967 43 E CA -0.066 56.354 56.400 0.034 0.000 0.840 43 E CB 0.136 29.853 29.700 0.029 0.000 0.795 43 E HN 0.425 nan 8.360 nan 0.000 0.470 44 I N 1.285 121.908 120.570 0.089 0.000 2.584 44 I HA -0.160 4.010 4.170 -0.000 0.000 0.255 44 I C 2.359 178.635 176.117 0.265 0.000 1.145 44 I CA 1.235 62.638 61.300 0.172 0.000 1.462 44 I CB 0.124 38.253 38.000 0.215 0.000 1.102 44 I HN 0.178 nan 8.210 nan 0.000 0.433 45 T N -2.834 111.794 114.554 0.124 0.000 2.904 45 T HA 0.293 4.643 4.350 -0.000 0.000 0.243 45 T C 1.542 176.260 174.700 0.031 0.000 1.024 45 T CA 0.886 62.993 62.100 0.012 0.000 1.158 45 T CB 0.366 69.114 68.868 -0.200 0.000 0.867 45 T HN 0.403 nan 8.240 nan 0.000 0.429 46 G N 1.208 110.014 108.800 0.011 0.000 2.617 46 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.197 46 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.197 46 G C 0.132 175.028 174.900 -0.006 0.000 1.017 46 G CA 0.098 45.205 45.100 0.013 0.000 0.713 46 G HN 0.966 nan 8.290 nan 0.000 0.481 47 Q N 0.304 120.089 119.800 -0.026 0.000 2.286 47 Q HA 0.837 5.177 4.340 -0.000 0.000 0.250 47 Q C 0.227 176.208 176.000 -0.031 0.000 1.021 47 Q CA -1.081 54.706 55.803 -0.028 0.000 0.930 47 Q CB 1.161 29.878 28.738 -0.034 0.000 1.266 47 Q HN 0.232 nan 8.270 nan 0.000 0.491 48 M N 2.182 121.766 119.600 -0.027 0.000 2.238 48 M HA 0.298 4.778 4.480 -0.000 0.000 0.347 48 M C -2.024 174.256 176.300 -0.033 0.000 1.173 48 M CA -1.458 53.827 55.300 -0.025 0.000 1.147 48 M CB 0.792 33.381 32.600 -0.019 0.000 1.547 48 M HN 0.610 nan 8.290 nan 0.000 0.455 49 P HA 0.536 nan 4.420 nan 0.000 0.285 49 P C -1.664 175.622 177.300 -0.023 0.000 1.285 49 P CA -0.550 62.531 63.100 -0.032 0.000 0.854 49 P CB 1.306 32.988 31.700 -0.031 0.000 1.180 50 V N -1.510 118.393 119.914 -0.020 0.000 2.789 50 V HA 0.559 4.679 4.120 -0.000 0.000 0.311 50 V C 0.276 176.366 176.094 -0.005 0.000 1.073 50 V CA -1.173 61.119 62.300 -0.013 0.000 0.921 50 V CB 1.833 33.646 31.823 -0.016 0.000 1.009 50 V HN 0.394 nan 8.190 nan 0.000 0.426 51 R N 1.746 122.243 120.500 -0.004 0.000 2.738 51 R HA 0.547 4.887 4.340 -0.000 0.000 0.268 51 R C -0.152 176.151 176.300 0.005 0.000 1.062 51 R CA -0.065 56.036 56.100 0.002 0.000 1.158 51 R CB 0.495 30.795 30.300 -0.000 0.000 1.046 51 R HN 0.926 nan 8.270 nan 0.000 0.493 52 T N 1.477 116.038 114.554 0.012 0.000 2.848 52 T HA 0.421 4.771 4.350 -0.000 0.000 0.285 52 T C 0.029 174.731 174.700 0.004 0.000 0.995 52 T CA -0.964 61.143 62.100 0.011 0.000 0.970 52 T CB 2.205 71.094 68.868 0.036 0.000 0.976 52 T HN 0.241 nan 8.240 nan 0.000 0.441 53 K N 1.164 121.560 120.400 -0.006 0.000 2.526 53 K HA 0.910 5.230 4.320 -0.000 0.000 0.256 53 K C -0.370 176.222 176.600 -0.013 0.000 1.035 53 K CA -1.059 55.222 56.287 -0.010 0.000 1.011 53 K CB 1.059 33.551 32.500 -0.014 0.000 1.343 53 K HN 0.720 nan 8.250 nan 0.000 0.510 54 A N 0.561 123.371 122.820 -0.016 0.000 2.594 54 A HA 0.497 4.817 4.320 -0.000 0.000 0.295 54 A C -1.474 176.098 177.584 -0.020 0.000 1.071 54 A CA -0.834 51.192 52.037 -0.017 0.000 0.685 54 A CB 1.316 20.307 19.000 -0.015 0.000 1.285 54 A HN 0.562 nan 8.150 nan 0.000 0.405 55 K N 0.588 120.976 120.400 -0.019 0.000 2.185 55 K HA 0.777 5.097 4.320 -0.000 0.000 0.240 55 K C -0.891 175.699 176.600 -0.017 0.000 0.983 55 K CA -0.778 55.498 56.287 -0.018 0.000 0.873 55 K CB 1.317 33.807 32.500 -0.017 0.000 1.118 55 K HN 0.756 nan 8.250 nan 0.000 0.441 56 R N 0.073 120.563 120.500 -0.016 0.000 1.200 56 R HA -0.116 4.224 4.340 -0.000 0.000 0.419 56 R C -1.065 175.225 176.300 -0.017 0.000 1.345 56 R CA 0.207 56.298 56.100 -0.014 0.000 1.193 56 R CB -1.229 29.065 30.300 -0.010 0.000 3.456 56 R HN 0.674 nan 8.270 nan 0.000 0.497 57 T N 3.610 118.153 114.554 -0.018 0.000 2.799 57 T HA 0.351 4.701 4.350 -0.000 0.000 0.296 57 T C 0.440 175.134 174.700 -0.011 0.000 0.947 57 T CA -0.448 61.639 62.100 -0.022 0.000 1.141 57 T CB 0.656 69.510 68.868 -0.024 0.000 0.891 57 T HN 0.288 nan 8.240 nan 0.000 0.533 58 V N 2.591 122.499 119.914 -0.010 0.000 2.667 58 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 58 V C 1.477 177.583 176.094 0.020 0.000 1.048 58 V CA -0.905 61.400 62.300 0.007 0.000 0.928 58 V CB 1.715 33.545 31.823 0.012 0.000 1.004 58 V HN 0.946 nan 8.190 nan 0.000 0.444 59 G N 1.226 110.046 108.800 0.034 0.000 2.776 59 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.209 59 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.209 59 G C 0.614 175.567 174.900 0.088 0.000 1.145 59 G CA 0.403 45.536 45.100 0.055 0.000 0.791 59 G HN 0.932 nan 8.290 nan 0.000 0.530 60 E N -0.620 119.633 120.200 0.089 0.000 2.354 60 E HA 0.270 4.620 4.350 -0.000 0.000 0.260 60 E C 0.106 176.835 176.600 0.215 0.000 1.405 60 E CA -1.223 55.252 56.400 0.124 0.000 1.728 60 E CB -0.729 29.024 29.700 0.089 0.000 1.471 60 E HN 0.181 nan 8.360 nan 0.000 0.441 61 F N 1.239 121.204 119.950 0.025 0.000 3.091 61 F HA -0.235 4.292 4.527 -0.000 0.000 0.288 61 F C -0.620 175.198 175.800 0.031 0.000 0.907 61 F CA 0.488 58.504 58.000 0.026 0.000 1.028 61 F CB -0.450 38.567 39.000 0.029 0.000 1.022 61 F HN 0.268 nan 8.300 nan 0.000 0.665 62 D N 1.571 121.938 120.400 -0.055 0.000 2.863 62 D HA 0.287 4.927 4.640 -0.000 0.000 0.323 62 D C 1.187 177.414 176.300 -0.121 0.000 1.286 62 D CA 0.052 53.998 54.000 -0.090 0.000 0.921 62 D CB -0.270 40.522 40.800 -0.014 0.000 1.024 62 D HN 0.537 nan 8.370 nan 0.000 0.505 63 I N -2.219 118.218 120.570 -0.221 0.000 3.030 63 I HA 0.249 4.419 4.170 -0.000 0.000 0.270 63 I C 1.105 177.141 176.117 -0.136 0.000 1.211 63 I CA -0.109 61.090 61.300 -0.169 0.000 1.479 63 I CB 0.221 38.100 38.000 -0.201 0.000 1.105 63 I HN -0.183 nan 8.210 nan 0.000 0.447 64 R N 2.137 122.546 120.500 -0.153 0.000 2.297 64 R HA 0.144 4.484 4.340 -0.000 0.000 0.308 64 R C 0.959 177.217 176.300 -0.070 0.000 1.029 64 R CA -0.108 55.930 56.100 -0.104 0.000 0.929 64 R CB 1.246 31.480 30.300 -0.110 0.000 1.046 64 R HN 0.284 nan 8.270 nan 0.000 0.461 65 E N 2.520 122.690 120.200 -0.051 0.000 2.011 65 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 65 E C 0.301 176.883 176.600 -0.030 0.000 0.980 65 E CA 0.694 57.072 56.400 -0.037 0.000 0.814 65 E CB -0.084 29.598 29.700 -0.031 0.000 0.775 65 E HN 0.759 nan 8.360 nan 0.000 0.454 66 G N 2.113 110.897 108.800 -0.027 0.000 2.770 66 G HA2 0.206 4.166 3.960 -0.000 0.000 0.307 66 G HA3 0.206 4.166 3.960 -0.000 0.000 0.307 66 G C -1.189 173.699 174.900 -0.020 0.000 0.863 66 G CA -0.129 44.958 45.100 -0.021 0.000 1.595 66 G HN 0.327 nan 8.290 nan 0.000 0.496 67 D N 1.474 121.864 120.400 -0.018 0.000 2.803 67 D HA 0.276 4.916 4.640 -0.000 0.000 0.218 67 D C -3.316 172.982 176.300 -0.004 0.000 1.245 67 D CA -2.044 51.949 54.000 -0.012 0.000 0.821 67 D CB 1.483 42.272 40.800 -0.019 0.000 1.626 67 D HN -0.040 nan 8.370 nan 0.000 0.487 68 P HA 0.250 nan 4.420 nan 0.000 0.265 68 P C 0.201 177.508 177.300 0.012 0.000 1.222 68 P CA 0.046 63.151 63.100 0.009 0.000 0.767 68 P CB 0.589 32.297 31.700 0.013 0.000 0.801 69 I N 1.964 122.536 120.570 0.002 0.000 3.883 69 I HA 0.285 4.455 4.170 -0.000 0.000 0.305 69 I C 1.315 177.415 176.117 -0.028 0.000 1.247 69 I CA 0.675 61.967 61.300 -0.013 0.000 1.350 69 I CB 0.261 38.255 38.000 -0.009 0.000 1.194 69 I HN 0.440 nan 8.210 nan 0.000 0.441 70 G N -0.105 108.695 108.800 0.000 0.000 2.911 70 G HA2 0.836 4.796 3.960 -0.000 0.000 0.299 70 G HA3 0.836 4.796 3.960 -0.000 0.000 0.299 70 G C -1.890 173.017 174.900 0.012 0.000 1.283 70 G CA -0.020 45.077 45.100 -0.005 0.000 0.805 70 G HN 0.178 nan 8.290 nan 0.000 0.548 71 A N -0.555 122.277 122.820 0.019 0.000 2.604 71 A HA 0.835 5.155 4.320 -0.000 0.000 0.295 71 A C -0.896 176.728 177.584 0.067 0.000 1.067 71 A CA -0.309 51.742 52.037 0.023 0.000 0.683 71 A CB 1.874 20.861 19.000 -0.020 0.000 1.281 71 A HN 1.322 nan 8.150 nan 0.000 0.407 72 K N -0.226 120.200 120.400 0.043 0.000 2.512 72 K HA 0.843 5.163 4.320 -0.000 0.000 0.263 72 K C -1.746 174.835 176.600 -0.032 0.000 0.966 72 K CA -0.849 55.457 56.287 0.032 0.000 0.851 72 K CB 2.372 34.893 32.500 0.035 0.000 1.395 72 K HN 0.592 nan 8.250 nan 0.000 0.440 73 V N 1.295 121.166 119.914 -0.071 0.000 2.524 73 V HA 0.337 4.457 4.120 -0.000 0.000 0.297 73 V C -0.759 175.254 176.094 -0.136 0.000 1.035 73 V CA -0.740 61.494 62.300 -0.110 0.000 0.867 73 V CB 1.590 33.318 31.823 -0.158 0.000 1.004 73 V HN 0.971 nan 8.190 nan 0.000 0.426 74 T N 3.612 118.103 114.554 -0.105 0.000 2.744 74 T HA 0.786 5.136 4.350 -0.000 0.000 0.291 74 T C -0.574 174.065 174.700 -0.102 0.000 0.957 74 T CA -0.467 61.572 62.100 -0.101 0.000 1.002 74 T CB 0.835 69.664 68.868 -0.065 0.000 0.919 74 T HN 0.369 nan 8.240 nan 0.000 0.468 75 L N 3.233 124.383 121.223 -0.121 0.000 2.317 75 L HA 0.677 5.017 4.340 -0.000 0.000 0.281 75 L C 0.528 177.372 176.870 -0.043 0.000 1.024 75 L CA -0.941 53.840 54.840 -0.098 0.000 0.810 75 L CB 1.670 43.636 42.059 -0.154 0.000 1.240 75 L HN 0.567 nan 8.230 nan 0.000 0.427 76 R N 1.489 121.977 120.500 -0.018 0.000 2.750 76 R HA 0.395 4.735 4.340 -0.000 0.000 0.281 76 R C -0.380 175.933 176.300 0.022 0.000 0.972 76 R CA -0.492 55.612 56.100 0.007 0.000 0.912 76 R CB 1.708 32.012 30.300 0.006 0.000 1.187 76 R HN 0.742 nan 8.270 nan 0.000 0.464 77 D N 0.757 121.179 120.400 0.037 0.000 4.134 77 D HA -0.329 4.311 4.640 -0.000 0.000 0.141 77 D C 0.718 177.052 176.300 0.056 0.000 0.779 77 D CA 1.984 56.011 54.000 0.046 0.000 1.126 77 D CB -0.235 40.587 40.800 0.036 0.000 0.523 77 D HN 0.697 nan 8.370 nan 0.000 0.513 78 E N 0.075 120.303 120.200 0.048 0.000 2.072 78 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 78 E C 2.208 178.845 176.600 0.061 0.000 0.985 78 E CA 0.916 57.348 56.400 0.053 0.000 0.801 78 E CB -0.113 29.612 29.700 0.042 0.000 0.750 78 E HN 0.360 nan 8.360 nan 0.000 0.452 79 M N 0.127 119.756 119.600 0.048 0.000 2.358 79 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 79 M C 2.195 178.538 176.300 0.072 0.000 1.064 79 M CA 0.849 56.178 55.300 0.047 0.000 1.093 79 M CB -0.708 31.899 32.600 0.011 0.000 1.401 79 M HN 0.077 nan 8.290 nan 0.000 0.440 80 A N 0.067 122.932 122.820 0.075 0.000 1.878 80 A HA -0.056 4.264 4.320 -0.000 0.000 0.213 80 A C 2.091 179.780 177.584 0.174 0.000 1.192 80 A CA 0.860 52.961 52.037 0.106 0.000 0.619 80 A CB -0.342 18.704 19.000 0.076 0.000 0.837 80 A HN 0.466 nan 8.150 nan 0.000 0.446 81 E N -0.000 120.283 120.200 0.139 0.000 2.072 81 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 81 E C 1.762 178.433 176.600 0.118 0.000 0.982 81 E CA 1.113 57.592 56.400 0.132 0.000 0.803 81 E CB -0.136 29.628 29.700 0.107 0.000 0.755 81 E HN 0.685 nan 8.360 nan 0.000 0.453 82 E N -0.217 120.052 120.200 0.114 0.000 2.338 82 E HA -0.150 4.200 4.350 -0.000 0.000 0.197 82 E C 1.463 178.142 176.600 0.131 0.000 1.007 82 E CA 0.451 56.907 56.400 0.093 0.000 0.849 82 E CB 0.022 29.771 29.700 0.081 0.000 0.774 82 E HN 0.189 nan 8.360 nan 0.000 0.506 83 F N 0.420 120.386 119.950 0.027 0.000 2.274 83 F HA 0.080 4.607 4.527 -0.000 0.000 0.288 83 F C 1.705 177.539 175.800 0.057 0.000 1.069 83 F CA 0.588 58.607 58.000 0.032 0.000 1.343 83 F CB 0.080 39.094 39.000 0.024 0.000 1.089 83 F HN -0.128 nan 8.300 nan 0.000 0.517 84 L N 0.149 121.461 121.223 0.148 0.000 2.275 84 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 84 L C 2.153 179.027 176.870 0.007 0.000 1.119 84 L CA 1.012 55.910 54.840 0.096 0.000 0.790 84 L CB -0.629 41.556 42.059 0.211 0.000 0.919 84 L HN 0.284 nan 8.230 nan 0.000 0.443 85 Q N -0.655 119.131 119.800 -0.023 0.000 2.230 85 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 85 Q C 1.674 177.609 176.000 -0.110 0.000 0.963 85 Q CA 1.795 57.556 55.803 -0.071 0.000 0.866 85 Q CB 0.129 28.816 28.738 -0.085 0.000 0.931 85 Q HN 0.578 nan 8.270 nan 0.000 0.452 86 T N -4.200 110.264 114.554 -0.150 0.000 3.044 86 T HA 0.477 4.827 4.350 -0.000 0.000 0.260 86 T C 1.224 175.775 174.700 -0.248 0.000 1.019 86 T CA 0.239 62.232 62.100 -0.178 0.000 0.921 86 T CB 0.812 69.582 68.868 -0.164 0.000 1.053 86 T HN 0.139 nan 8.240 nan 0.000 0.533 87 A N 1.058 123.707 122.820 -0.286 0.000 2.013 87 A HA 0.538 4.858 4.320 -0.000 0.000 0.204 87 A C 1.968 179.550 177.584 -0.004 0.000 1.262 87 A CA -0.040 51.860 52.037 -0.228 0.000 0.800 87 A CB -0.386 18.331 19.000 -0.471 0.000 0.909 87 A HN 0.388 nan 8.150 nan 0.000 0.472 88 L N -0.154 121.051 121.223 -0.030 0.000 2.093 88 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 88 L C -0.804 175.977 176.870 -0.149 0.000 1.085 88 L CA 1.125 55.891 54.840 -0.122 0.000 0.755 88 L CB -1.086 40.958 42.059 -0.026 0.000 0.904 88 L HN 0.226 nan 8.230 nan 0.000 0.435 89 P HA -0.067 nan 4.420 nan 0.000 0.242 89 P C 1.355 178.611 177.300 -0.073 0.000 1.197 89 P CA 0.960 64.013 63.100 -0.078 0.000 0.765 89 P CB 0.148 31.810 31.700 -0.064 0.000 0.936 90 L N -2.348 118.832 121.223 -0.072 0.000 2.592 90 L HA 0.299 4.639 4.340 -0.000 0.000 0.227 90 L C 0.895 177.746 176.870 -0.031 0.000 1.127 90 L CA -0.245 54.576 54.840 -0.032 0.000 0.884 90 L CB -0.094 41.970 42.059 0.008 0.000 1.065 90 L HN -0.092 nan 8.230 nan 0.000 0.457 91 A N -0.078 122.666 122.820 -0.126 0.000 2.539 91 A HA 0.580 4.900 4.320 -0.000 0.000 0.296 91 A C -0.920 176.564 177.584 -0.168 0.000 1.073 91 A CA -0.542 51.407 52.037 -0.148 0.000 0.700 91 A CB 1.124 19.964 19.000 -0.267 0.000 1.296 91 A HN 0.135 nan 8.150 nan 0.000 0.405 92 E N 1.617 121.763 120.200 -0.091 0.000 2.046 92 E HA 0.392 4.742 4.350 -0.000 0.000 0.279 92 E C -1.033 175.534 176.600 -0.055 0.000 0.989 92 E CA -0.196 56.166 56.400 -0.065 0.000 0.798 92 E CB 1.017 30.703 29.700 -0.025 0.000 1.086 92 E HN 0.514 nan 8.360 nan 0.000 0.399 93 L N 2.929 124.107 121.223 -0.075 0.000 2.361 93 L HA 0.376 4.716 4.340 -0.000 0.000 0.278 93 L C 0.421 177.319 176.870 0.047 0.000 1.113 93 L CA -0.353 54.471 54.840 -0.026 0.000 0.849 93 L CB 0.566 42.581 42.059 -0.073 0.000 1.155 93 L HN 0.528 nan 8.230 nan 0.000 0.452 94 A N 2.558 125.441 122.820 0.105 0.000 2.282 94 A HA 0.592 4.912 4.320 -0.000 0.000 0.324 94 A C 0.933 178.645 177.584 0.214 0.000 1.119 94 A CA -0.408 51.700 52.037 0.118 0.000 0.880 94 A CB 0.946 20.003 19.000 0.095 0.000 1.294 94 A HN 0.740 nan 8.150 nan 0.000 0.493 95 T N 0.455 115.089 114.554 0.132 0.000 2.978 95 T HA -0.069 4.281 4.350 -0.000 0.000 0.262 95 T C 1.997 176.812 174.700 0.191 0.000 1.063 95 T CA 1.731 63.895 62.100 0.107 0.000 1.140 95 T CB -0.261 68.612 68.868 0.009 0.000 0.886 95 T HN 0.889 nan 8.240 nan 0.000 0.470 96 S N 1.616 117.410 115.700 0.157 0.000 2.489 96 S HA -0.002 4.468 4.470 -0.000 0.000 0.228 96 S C 1.732 176.439 174.600 0.178 0.000 0.995 96 S CA 0.298 58.584 58.200 0.143 0.000 0.934 96 S CB -0.416 62.840 63.200 0.093 0.000 0.771 96 S HN 0.448 nan 8.310 nan 0.000 0.522 97 Q N 0.030 119.962 119.800 0.219 0.000 2.466 97 Q HA 0.260 4.600 4.340 -0.000 0.000 0.210 97 Q C -0.918 175.129 176.000 0.078 0.000 0.961 97 Q CA 0.196 56.089 55.803 0.150 0.000 0.953 97 Q CB -0.034 28.778 28.738 0.122 0.000 1.011 97 Q HN 0.558 nan 8.270 nan 0.000 0.516 98 F N 0.040 120.058 119.950 0.113 0.000 2.470 98 F HA 0.221 4.748 4.527 -0.000 0.000 0.329 98 F C 0.728 176.587 175.800 0.097 0.000 1.072 98 F CA -1.155 56.921 58.000 0.126 0.000 0.989 98 F CB 1.078 40.122 39.000 0.073 0.000 1.193 98 F HN -0.150 nan 8.300 nan 0.000 0.481 99 D N 0.765 121.326 120.400 0.268 0.000 2.411 99 D HA 0.061 4.701 4.640 -0.000 0.000 0.251 99 D C 0.124 176.523 176.300 0.164 0.000 1.201 99 D CA 0.075 54.175 54.000 0.167 0.000 0.996 99 D CB 1.276 42.150 40.800 0.123 0.000 1.101 99 D HN 0.605 nan 8.370 nan 0.000 0.504 100 D N -0.907 119.557 120.400 0.107 0.000 2.323 100 D HA -0.040 4.600 4.640 -0.000 0.000 0.209 100 D C 1.334 177.679 176.300 0.076 0.000 0.973 100 D CA 0.857 54.906 54.000 0.082 0.000 0.874 100 D CB 0.338 41.174 40.800 0.060 0.000 0.930 100 D HN 0.278 nan 8.370 nan 0.000 0.521 101 T N -1.325 113.278 114.554 0.081 0.000 3.057 101 T HA 0.280 4.630 4.350 -0.000 0.000 0.254 101 T C 1.536 176.284 174.700 0.079 0.000 1.094 101 T CA 0.482 62.620 62.100 0.064 0.000 1.088 101 T CB 0.605 69.502 68.868 0.049 0.000 0.934 101 T HN 0.248 nan 8.240 nan 0.000 0.497 102 G N 1.869 110.758 108.800 0.148 0.000 2.226 102 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.176 102 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.176 102 G C -0.500 174.580 174.900 0.300 0.000 1.042 102 G CA -0.710 44.530 45.100 0.234 0.000 0.732 102 G HN 0.553 nan 8.290 nan 0.000 0.494 103 N N -0.620 118.229 118.700 0.248 0.000 2.362 103 N HA 0.863 5.603 4.740 -0.000 0.000 0.299 103 N C -0.458 175.131 175.510 0.131 0.000 1.170 103 N CA -0.911 52.246 53.050 0.178 0.000 0.825 103 N CB 1.564 40.072 38.487 0.035 0.000 1.299 103 N HN 0.443 nan 8.380 nan 0.000 0.502 104 F N -1.925 117.884 119.950 -0.235 0.000 2.588 104 F HA 0.775 5.302 4.527 -0.000 0.000 0.310 104 F C -0.597 175.121 175.800 -0.137 0.000 1.082 104 F CA -0.992 56.771 58.000 -0.394 0.000 0.929 104 F CB 1.873 40.286 39.000 -0.978 0.000 1.254 104 F HN 0.297 nan 8.300 nan 0.000 0.455 105 S N 2.797 118.488 115.700 -0.016 0.000 2.557 105 S HA 0.818 5.288 4.470 -0.000 0.000 0.291 105 S C -1.291 173.389 174.600 0.133 0.000 1.116 105 S CA -0.579 57.578 58.200 -0.073 0.000 0.992 105 S CB 0.873 64.018 63.200 -0.092 0.000 1.028 105 S HN 0.752 nan 8.310 nan 0.000 0.484 106 F N 1.672 121.616 119.950 -0.010 0.000 2.613 106 F HA 0.945 5.472 4.527 -0.000 0.000 0.314 106 F C 0.317 176.135 175.800 0.029 0.000 1.075 106 F CA -0.224 57.796 58.000 0.033 0.000 0.945 106 F CB 0.791 39.836 39.000 0.076 0.000 1.310 106 F HN 1.023 nan 8.300 nan 0.000 0.467 129 D N 4.154 124.509 120.400 -0.074 0.000 2.277 129 D HA 0.431 5.071 4.640 -0.000 0.000 0.249 129 D C -0.492 175.706 176.300 -0.171 0.000 1.134 129 D CA -0.056 53.894 54.000 -0.083 0.000 0.863 129 D CB 2.721 43.544 40.800 0.039 0.000 1.143 129 D HN 0.166 nan 8.370 nan 0.000 0.458 130 V N 2.978 122.655 119.914 -0.396 0.000 2.349 130 V HA 0.208 4.328 4.120 -0.000 0.000 0.284 130 V C 0.115 175.823 176.094 -0.645 0.000 1.014 130 V CA -0.518 61.463 62.300 -0.532 0.000 0.826 130 V CB 1.609 32.995 31.823 -0.728 0.000 1.009 130 V HN 0.481 nan 8.190 nan 0.000 0.431 131 T N 4.314 118.634 114.554 -0.391 0.000 2.829 131 T HA 0.631 4.981 4.350 -0.000 0.000 0.282 131 T C -0.257 174.227 174.700 -0.360 0.000 0.990 131 T CA -0.482 61.401 62.100 -0.363 0.000 1.028 131 T CB 1.852 70.583 68.868 -0.228 0.000 0.951 131 T HN 0.300 nan 8.240 nan 0.000 0.460 132 V N 3.823 123.441 119.914 -0.493 0.000 2.378 132 V HA 0.390 4.510 4.120 -0.000 0.000 0.288 132 V C 0.164 176.112 176.094 -0.244 0.000 1.016 132 V CA -1.035 61.025 62.300 -0.400 0.000 0.840 132 V CB 1.416 32.860 31.823 -0.632 0.000 0.994 132 V HN 0.869 nan 8.190 nan 0.000 0.431 133 N N 5.393 124.019 118.700 -0.124 0.000 2.439 133 N HA 0.478 5.218 4.740 -0.000 0.000 0.249 133 N C -1.193 174.284 175.510 -0.055 0.000 1.003 133 N CA -0.380 52.621 53.050 -0.081 0.000 0.942 133 N CB 0.929 39.368 38.487 -0.079 0.000 1.115 133 N HN 0.586 nan 8.380 nan 0.000 0.505 134 L N 3.200 124.410 121.223 -0.022 0.000 2.325 134 L HA 0.677 5.017 4.340 -0.000 0.000 0.278 134 L C -0.149 176.628 176.870 -0.154 0.000 1.023 134 L CA -0.691 54.135 54.840 -0.025 0.000 0.811 134 L CB 1.892 44.026 42.059 0.124 0.000 1.249 134 L HN 0.215 nan 8.230 nan 0.000 0.431 135 V N 2.688 122.466 119.914 -0.226 0.000 3.282 135 V HA 0.434 4.554 4.120 -0.000 0.000 0.295 135 V C -1.027 174.920 176.094 -0.245 0.000 1.451 135 V CA -0.722 61.400 62.300 -0.297 0.000 1.062 135 V CB 2.978 34.450 31.823 -0.586 0.000 1.128 135 V HN 0.730 nan 8.190 nan 0.000 0.456 136 R N 2.712 123.085 120.500 -0.210 0.000 2.531 136 R HA 0.338 4.678 4.340 -0.000 0.000 0.273 136 R C -1.866 174.425 176.300 -0.014 0.000 1.070 136 R CA -1.317 54.677 56.100 -0.175 0.000 1.112 136 R CB 0.633 30.715 30.300 -0.364 0.000 1.049 136 R HN 0.501 nan 8.270 nan 0.000 0.508 137 P HA -0.188 nan 4.420 nan 0.000 0.220 137 P C 0.521 177.894 177.300 0.121 0.000 1.144 137 P CA 1.261 64.396 63.100 0.059 0.000 0.808 137 P CB 0.190 31.907 31.700 0.030 0.000 0.763 138 G N -2.649 106.278 108.800 0.212 0.000 3.959 138 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.298 138 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.298 138 G C 0.410 175.430 174.900 0.199 0.000 1.211 138 G CA -0.196 44.999 45.100 0.159 0.000 1.001 138 G HN 0.127 nan 8.290 nan 0.000 0.561 139 Y N 0.834 121.168 120.300 0.056 0.000 2.516 139 Y HA 0.056 4.606 4.550 -0.000 0.000 0.291 139 Y C 2.522 178.433 175.900 0.019 0.000 1.131 139 Y CA 0.455 58.580 58.100 0.041 0.000 1.281 139 Y CB 0.062 38.539 38.460 0.028 0.000 1.013 139 Y HN 0.335 nan 8.280 nan 0.000 0.554 140 R N -0.481 120.035 120.500 0.028 0.000 2.159 140 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 140 R C 1.693 177.932 176.300 -0.101 0.000 1.131 140 R CA 1.590 57.658 56.100 -0.053 0.000 0.982 140 R CB -0.367 29.930 30.300 -0.006 0.000 0.868 140 R HN 0.267 nan 8.270 nan 0.000 0.453 141 V N 0.598 120.466 119.914 -0.076 0.000 2.568 141 V HA -0.192 3.928 4.120 -0.000 0.000 0.253 141 V C 2.103 178.126 176.094 -0.118 0.000 1.072 141 V CA 1.891 64.145 62.300 -0.076 0.000 1.084 141 V CB -0.408 31.386 31.823 -0.048 0.000 0.676 141 V HN 0.531 nan 8.190 nan 0.000 0.469 142 A N -1.702 120.990 122.820 -0.213 0.000 2.303 142 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 142 A C 1.929 179.333 177.584 -0.299 0.000 1.205 142 A CA 0.138 52.022 52.037 -0.255 0.000 0.875 142 A CB 0.098 18.913 19.000 -0.308 0.000 0.910 142 A HN 0.308 nan 8.150 nan 0.000 0.501 143 K N 0.302 120.520 120.400 -0.303 0.000 2.380 143 K HA 0.107 4.427 4.320 -0.000 0.000 0.198 143 K C 0.725 177.250 176.600 -0.125 0.000 1.070 143 K CA 0.058 56.208 56.287 -0.227 0.000 1.040 143 K CB 0.402 32.748 32.500 -0.256 0.000 0.903 143 K HN 0.762 nan 8.250 nan 0.000 0.549 144 R N 0.642 121.080 120.500 -0.104 0.000 2.583 144 R HA 0.203 4.543 4.340 -0.000 0.000 0.268 144 R C -0.056 176.210 176.300 -0.057 0.000 1.101 144 R CA -0.293 55.767 56.100 -0.066 0.000 1.180 144 R CB 0.451 30.718 30.300 -0.054 0.000 1.128 144 R HN -0.303 nan 8.270 nan 0.000 0.568 145 D N 0.293 120.668 120.400 -0.042 0.000 2.154 145 D HA -0.059 4.581 4.640 -0.000 0.000 0.211 145 D C -0.151 176.130 176.300 -0.032 0.000 0.977 145 D CA 1.344 55.322 54.000 -0.035 0.000 0.869 145 D CB -0.017 40.766 40.800 -0.028 0.000 1.022 145 D HN 0.514 nan 8.370 nan 0.000 0.461 146 K N 0.429 120.812 120.400 -0.028 0.000 2.249 146 K HA 0.576 4.896 4.320 -0.000 0.000 0.280 146 K C 0.355 176.939 176.600 -0.027 0.000 1.033 146 K CA -0.044 56.228 56.287 -0.025 0.000 0.946 146 K CB 1.535 34.023 32.500 -0.020 0.000 1.005 146 K HN 0.055 nan 8.250 nan 0.000 0.469 147 A N 1.207 124.012 122.820 -0.025 0.000 2.832 147 A HA -0.212 4.108 4.320 -0.000 0.000 0.280 147 A C 0.467 178.032 177.584 -0.032 0.000 1.464 147 A CA 1.002 53.024 52.037 -0.025 0.000 0.804 147 A CB -2.667 16.320 19.000 -0.023 0.000 1.020 147 A HN 0.993 nan 8.150 nan 0.000 0.563 148 S N -1.264 114.413 115.700 -0.037 0.000 2.562 148 S HA 0.663 5.133 4.470 -0.000 0.000 0.281 148 S C 0.015 174.590 174.600 -0.042 0.000 1.333 148 S CA 0.218 58.390 58.200 -0.048 0.000 1.052 148 S CB 1.440 64.605 63.200 -0.057 0.000 0.884 148 S HN 0.896 nan 8.310 nan 0.000 0.506 149 R N 0.573 121.045 120.500 -0.047 0.000 2.740 149 R HA 0.567 4.907 4.340 -0.000 0.000 0.273 149 R C -0.794 175.485 176.300 -0.035 0.000 0.998 149 R CA -0.366 55.713 56.100 -0.034 0.000 0.900 149 R CB 2.183 32.466 30.300 -0.028 0.000 1.223 149 R HN 0.787 nan 8.270 nan 0.000 0.466 150 S N 2.629 118.319 115.700 -0.017 0.000 2.545 150 S HA 0.364 4.834 4.470 -0.000 0.000 0.275 150 S C 0.152 174.767 174.600 0.025 0.000 1.299 150 S CA -0.612 57.588 58.200 0.000 0.000 1.048 150 S CB 0.270 63.477 63.200 0.011 0.000 0.938 150 S HN 0.386 nan 8.310 nan 0.000 0.496 151 I N 6.161 126.769 120.570 0.062 0.000 2.668 151 I HA 0.166 4.336 4.170 -0.000 0.000 0.285 151 I C -1.813 174.366 176.117 0.103 0.000 1.168 151 I CA -2.023 59.343 61.300 0.111 0.000 1.424 151 I CB -0.444 37.690 38.000 0.222 0.000 1.377 151 I HN 0.471 nan 8.210 nan 0.000 0.560 152 P HA 0.059 nan 4.420 nan 0.000 0.268 152 P C 1.100 178.460 177.300 0.100 0.000 1.208 152 P CA 0.011 63.160 63.100 0.081 0.000 0.777 152 P CB 0.400 32.141 31.700 0.068 0.000 0.875 153 T N -0.076 114.521 114.554 0.071 0.000 2.737 153 T HA -0.227 4.123 4.350 -0.000 0.000 0.269 153 T C 1.206 175.944 174.700 0.064 0.000 1.040 153 T CA 1.459 63.596 62.100 0.061 0.000 1.142 153 T CB -0.535 68.360 68.868 0.045 0.000 0.861 153 T HN 0.305 nan 8.240 nan 0.000 0.456 154 K N 0.312 120.758 120.400 0.077 0.000 2.155 154 K HA 0.051 4.371 4.320 -0.000 0.000 0.203 154 K C 2.112 178.773 176.600 0.101 0.000 1.052 154 K CA 1.018 57.352 56.287 0.079 0.000 0.948 154 K CB -0.373 32.177 32.500 0.082 0.000 0.728 154 K HN 0.501 nan 8.250 nan 0.000 0.448 155 H N 0.162 119.249 119.070 0.029 0.000 2.553 155 H HA 0.222 4.778 4.556 -0.000 0.000 0.265 155 H C -0.183 175.161 175.328 0.027 0.000 0.964 155 H CA -0.034 56.031 56.048 0.029 0.000 1.156 155 H CB 0.447 30.231 29.762 0.036 0.000 1.411 155 H HN -0.130 nan 8.280 nan 0.000 0.558 156 R N 0.821 121.354 120.500 0.055 0.000 2.490 156 R HA 0.100 4.440 4.340 -0.000 0.000 0.280 156 R C -0.551 175.729 176.300 -0.033 0.000 1.077 156 R CA -0.769 55.344 56.100 0.021 0.000 1.065 156 R CB 0.974 31.305 30.300 0.053 0.000 1.003 156 R HN 0.142 nan 8.270 nan 0.000 0.470 157 L N 2.832 124.023 121.223 -0.052 0.000 2.426 157 L HA 0.074 4.414 4.340 -0.000 0.000 0.271 157 L C -0.255 176.611 176.870 -0.007 0.000 1.169 157 L CA 0.459 55.269 54.840 -0.051 0.000 0.836 157 L CB 0.451 42.473 42.059 -0.060 0.000 1.112 157 L HN 0.506 nan 8.230 nan 0.000 0.465 158 N N 4.578 123.272 118.700 -0.009 0.000 2.472 158 N HA 0.436 5.176 4.740 -0.000 0.000 0.289 158 N C -2.040 173.474 175.510 0.007 0.000 1.156 158 N CA -1.174 51.877 53.050 0.002 0.000 0.940 158 N CB 0.735 39.215 38.487 -0.012 0.000 1.200 158 N HN 0.357 nan 8.380 nan 0.000 0.511 159 P HA -0.115 nan 4.420 nan 0.000 0.217 159 P C 0.585 177.779 177.300 -0.176 0.000 1.150 159 P CA 1.239 64.318 63.100 -0.034 0.000 0.832 159 P CB 0.187 31.876 31.700 -0.019 0.000 0.787 160 A N -0.450 122.294 122.820 -0.127 0.000 1.930 160 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 160 A C 1.902 179.422 177.584 -0.106 0.000 1.175 160 A CA 2.078 54.032 52.037 -0.139 0.000 0.627 160 A CB -1.523 17.425 19.000 -0.087 0.000 0.815 160 A HN 0.110 nan 8.150 nan 0.000 0.443 161 D N -0.619 119.745 120.400 -0.061 0.000 2.224 161 D HA 0.123 4.763 4.640 -0.000 0.000 0.205 161 D C 2.086 178.386 176.300 0.001 0.000 0.965 161 D CA 1.035 55.017 54.000 -0.030 0.000 0.852 161 D CB 0.006 40.788 40.800 -0.030 0.000 0.947 161 D HN 0.453 nan 8.370 nan 0.000 0.494 162 A N -0.155 122.663 122.820 -0.002 0.000 1.874 162 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 162 A C 2.292 179.910 177.584 0.056 0.000 1.189 162 A CA 0.628 52.724 52.037 0.098 0.000 0.615 162 A CB -0.640 18.486 19.000 0.209 0.000 0.830 162 A HN 0.104 nan 8.150 nan 0.000 0.443 163 V N 0.325 120.106 119.914 -0.223 0.000 2.332 163 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 163 V C 3.057 179.075 176.094 -0.127 0.000 1.055 163 V CA 2.060 64.158 62.300 -0.337 0.000 1.038 163 V CB -1.331 30.184 31.823 -0.514 0.000 0.651 163 V HN 0.602 nan 8.190 nan 0.000 0.450 164 A N -0.551 122.229 122.820 -0.068 0.000 1.908 164 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 164 A C 2.112 179.723 177.584 0.045 0.000 1.181 164 A CA 2.135 54.161 52.037 -0.018 0.000 0.627 164 A CB -0.697 18.302 19.000 -0.003 0.000 0.818 164 A HN 0.541 nan 8.150 nan 0.000 0.445 165 F N 0.669 120.594 119.950 -0.041 0.000 2.146 165 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 165 F C 1.856 177.658 175.800 0.003 0.000 1.096 165 F CA 1.639 59.633 58.000 -0.010 0.000 1.275 165 F CB -0.253 38.758 39.000 0.018 0.000 1.008 165 F HN 0.177 nan 8.300 nan 0.000 0.480 166 I N -0.034 120.502 120.570 -0.056 0.000 2.353 166 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 166 I C 2.362 178.386 176.117 -0.154 0.000 1.119 166 I CA 1.383 62.603 61.300 -0.132 0.000 1.417 166 I CB -0.701 37.278 38.000 -0.035 0.000 1.078 166 I HN 0.167 nan 8.210 nan 0.000 0.421 167 E N 0.461 120.585 120.200 -0.125 0.000 2.204 167 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 167 E C 1.946 178.456 176.600 -0.150 0.000 0.989 167 E CA 0.880 57.208 56.400 -0.121 0.000 0.824 167 E CB 0.093 29.731 29.700 -0.104 0.000 0.756 167 E HN 0.278 nan 8.360 nan 0.000 0.477 168 S N -0.305 115.287 115.700 -0.181 0.000 2.701 168 S HA 0.023 4.493 4.470 -0.000 0.000 0.220 168 S C -0.315 174.101 174.600 -0.306 0.000 0.954 168 S CA 0.172 58.247 58.200 -0.209 0.000 0.936 168 S CB 0.142 63.249 63.200 -0.155 0.000 0.777 168 S HN 0.078 nan 8.310 nan 0.000 0.518 169 T N 1.432 115.803 114.554 -0.304 0.000 3.198 169 T HA 0.300 4.650 4.350 -0.000 0.000 0.352 169 T C -0.948 173.702 174.700 -0.083 0.000 1.197 169 T CA -0.516 61.414 62.100 -0.283 0.000 1.427 169 T CB -0.140 68.561 68.868 -0.279 0.000 0.983 169 T HN 0.302 nan 8.240 nan 0.000 0.560 170 Y N 0.901 121.143 120.300 -0.096 0.000 3.825 170 Y HA -0.291 4.259 4.550 -0.000 0.000 0.221 170 Y C 0.496 176.353 175.900 -0.071 0.000 1.195 170 Y CA 0.924 58.981 58.100 -0.072 0.000 1.699 170 Y CB -2.042 36.383 38.460 -0.060 0.000 1.531 170 Y HN 0.848 nan 8.280 nan 0.000 0.640 171 D N -3.371 117.031 120.400 0.003 0.000 2.713 171 D HA 0.697 5.337 4.640 -0.000 0.000 0.306 171 D C -1.099 175.169 176.300 -0.053 0.000 1.299 171 D CA -0.914 53.073 54.000 -0.021 0.000 0.823 171 D CB 1.267 42.048 40.800 -0.031 0.000 1.353 171 D HN -0.088 nan 8.370 nan 0.000 0.447 172 V N -0.172 119.709 119.914 -0.054 0.000 2.881 172 V HA 0.505 4.625 4.120 -0.000 0.000 0.316 172 V C 0.697 176.753 176.094 -0.064 0.000 1.070 172 V CA -0.655 61.611 62.300 -0.058 0.000 0.976 172 V CB 1.183 32.979 31.823 -0.045 0.000 1.038 172 V HN 0.859 nan 8.190 nan 0.000 0.446 173 E N 1.466 121.626 120.200 -0.067 0.000 3.365 173 E HA 0.512 4.862 4.350 -0.000 0.000 0.512 173 E C -0.089 176.484 176.600 -0.045 0.000 0.257 173 E CA -0.402 55.956 56.400 -0.070 0.000 2.955 173 E CB -0.086 29.553 29.700 -0.101 0.000 2.314 173 E HN 0.331 nan 8.360 nan 0.000 0.394 174 V N 0.000 119.885 119.914 -0.048 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 174 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556