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 1dyp_1_A DATA FIRST_RESID 27 DATA SEQUENCE SXQPPIAKPG ETWILQAKRS DEFNVKDATK WNFQTENYGV WSWKNENATV DATA SEQUENCE SKGKLKLTTK RESHQRTFWD GcNQQQVANY PLYYTSGVAK SRATGNYGYY DATA SEQUENCE EARIKGASTF PGVSPAFWXY STIDRSLTKE GDVQYSEIDV VELTQKSAVR DATA SEQUENCE ESDHDLHNIV VKNGKPTWXR PGSFPQTNHN GYHLPFDPRN DFHTYGVNVT DATA SEQUENCE KDKITWYVDG EIVGEKDNLY WHRQXNLTLS QGLRAPHTQW KcNQFYPSAN DATA SEQUENCE KSAEGFPTSX EVDYVRTWVK V 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.659 174.600 0.099 0.000 1.055 27 S CA 0.000 58.242 58.200 0.070 0.000 1.107 27 S CB 0.000 63.222 63.200 0.036 0.000 0.593 30 P HA 0.140 nan 4.420 nan 0.000 0.271 30 P C -1.872 174.748 177.300 -1.134 0.000 1.218 30 P CA -0.844 61.100 63.100 -1.926 0.000 0.780 30 P CB 0.704 31.025 31.700 -2.299 0.000 0.901 31 P HA -0.097 nan 4.420 nan 0.000 0.222 31 P C 1.329 178.256 177.300 -0.622 0.000 1.147 31 P CA 1.261 64.028 63.100 -0.556 0.000 0.790 31 P CB -0.118 31.374 31.700 -0.346 0.000 0.780 32 I N -4.176 115.824 120.570 -0.951 0.000 3.793 32 I HA 0.353 4.531 4.170 0.013 0.000 0.315 32 I C 0.773 176.552 176.117 -0.564 0.000 1.275 32 I CA -0.569 60.288 61.300 -0.739 0.000 1.214 32 I CB -0.486 36.969 38.000 -0.908 0.000 1.018 32 I HN -0.259 nan 8.210 nan 0.000 0.439 33 A N 2.180 124.593 122.820 -0.678 0.000 2.524 33 A HA 0.245 4.573 4.320 0.013 0.000 0.250 33 A C 0.217 177.708 177.584 -0.155 0.000 1.078 33 A CA 0.097 51.898 52.037 -0.393 0.000 0.761 33 A CB 0.032 18.753 19.000 -0.465 0.000 1.012 33 A HN 0.489 nan 8.150 nan 0.000 0.500 34 K N 2.694 123.091 120.400 -0.005 0.000 2.087 34 K HA 0.426 4.754 4.320 0.013 0.000 0.255 34 K C -2.671 173.930 176.600 0.001 0.000 0.988 34 K CA -1.766 54.517 56.287 -0.006 0.000 0.915 34 K CB 0.358 32.874 32.500 0.026 0.000 1.043 34 K HN 0.370 nan 8.250 nan 0.000 0.457 35 P HA -0.041 nan 4.420 nan 0.000 0.263 35 P C 0.378 177.679 177.300 0.001 0.000 1.195 35 P CA 0.979 64.073 63.100 -0.010 0.000 0.762 35 P CB 0.410 32.103 31.700 -0.013 0.000 0.799 36 G N 1.868 110.669 108.800 0.002 0.000 2.176 36 G HA2 -0.197 3.771 3.960 0.013 0.000 0.232 36 G HA3 -0.197 3.771 3.960 0.013 0.000 0.232 36 G C 0.004 174.908 174.900 0.007 0.000 0.986 36 G CA -0.360 44.741 45.100 0.002 0.000 0.643 36 G HN 0.542 nan 8.290 nan 0.000 0.522 37 E N 0.187 120.407 120.200 0.034 0.000 2.250 37 E HA 0.639 4.997 4.350 0.013 0.000 0.269 37 E C -0.586 176.063 176.600 0.082 0.000 1.018 37 E CA -0.305 56.125 56.400 0.050 0.000 0.873 37 E CB 1.358 31.152 29.700 0.156 0.000 1.134 37 E HN 0.082 nan 8.360 nan 0.000 0.403 38 T N 1.305 115.869 114.554 0.017 0.000 2.879 38 T HA 0.346 4.704 4.350 0.013 0.000 0.290 38 T C -1.446 173.248 174.700 -0.011 0.000 0.993 38 T CA -0.724 61.410 62.100 0.056 0.000 0.975 38 T CB 0.407 69.276 68.868 0.002 0.000 0.981 38 T HN 0.309 nan 8.240 nan 0.000 0.439 39 W N 2.467 123.738 121.300 -0.049 0.000 2.689 39 W HA 0.737 5.405 4.660 0.013 0.000 0.340 39 W C -0.554 176.044 176.519 0.133 0.000 1.060 39 W CA -1.030 56.317 57.345 0.003 0.000 1.218 39 W CB 0.969 30.343 29.460 -0.144 0.000 1.410 39 W HN 0.414 nan 8.180 nan 0.000 0.528 40 I N 3.643 124.455 120.570 0.402 0.000 2.389 40 I HA 0.198 4.376 4.170 0.013 0.000 0.288 40 I C -0.434 175.886 176.117 0.337 0.000 0.999 40 I CA -1.220 60.264 61.300 0.307 0.000 1.129 40 I CB 1.224 39.306 38.000 0.137 0.000 1.288 40 I HN 0.098 nan 8.210 nan 0.000 0.444 41 L N 6.898 128.259 121.223 0.229 0.000 2.453 41 L HA 0.075 4.423 4.340 0.013 0.000 0.272 41 L C 0.091 176.893 176.870 -0.114 0.000 1.182 41 L CA 0.463 55.219 54.840 -0.139 0.000 0.858 41 L CB 0.237 42.157 42.059 -0.232 0.000 1.120 41 L HN 0.483 nan 8.230 nan 0.000 0.474 42 Q N 5.173 124.864 119.800 -0.180 0.000 2.456 42 Q HA 0.261 4.609 4.340 0.013 0.000 0.234 42 Q C 1.000 176.900 176.000 -0.167 0.000 1.061 42 Q CA 0.381 56.105 55.803 -0.131 0.000 0.896 42 Q CB 1.223 29.891 28.738 -0.116 0.000 1.233 42 Q HN 0.897 nan 8.270 nan 0.000 0.506 43 A N 3.648 126.384 122.820 -0.141 0.000 1.927 43 A HA -0.257 4.071 4.320 0.013 0.000 0.220 43 A C 1.733 179.210 177.584 -0.178 0.000 1.185 43 A CA 1.633 53.582 52.037 -0.147 0.000 0.639 43 A CB -0.099 18.835 19.000 -0.111 0.000 0.820 43 A HN 0.584 nan 8.150 nan 0.000 0.451 44 K N -1.178 119.110 120.400 -0.187 0.000 2.442 44 K HA -0.010 4.318 4.320 0.013 0.000 0.198 44 K C 0.914 177.298 176.600 -0.360 0.000 1.042 44 K CA 0.835 56.965 56.287 -0.261 0.000 0.958 44 K CB 0.003 32.374 32.500 -0.215 0.000 0.766 44 K HN 0.368 nan 8.250 nan 0.000 0.474 45 R N 0.169 120.519 120.500 -0.250 0.000 2.659 45 R HA 0.201 4.549 4.340 0.013 0.000 0.418 45 R C -0.805 175.479 176.300 -0.026 0.000 1.076 45 R CA -0.085 55.905 56.100 -0.185 0.000 1.093 45 R CB 1.296 31.568 30.300 -0.047 0.000 1.400 45 R HN -0.109 nan 8.270 nan 0.000 0.583 46 S N 0.131 115.779 115.700 -0.086 0.000 2.541 46 S HA 0.418 4.896 4.470 0.013 0.000 0.280 46 S C -1.434 173.136 174.600 -0.051 0.000 1.112 46 S CA -0.771 57.385 58.200 -0.072 0.000 0.925 46 S CB 2.655 65.714 63.200 -0.235 0.000 1.067 46 S HN 0.087 nan 8.310 nan 0.000 0.479 47 D N 0.589 120.910 120.400 -0.132 0.000 2.937 47 D HA 0.206 4.854 4.640 0.013 0.000 0.215 47 D C -0.445 175.524 176.300 -0.552 0.000 1.274 47 D CA -0.326 53.457 54.000 -0.362 0.000 0.869 47 D CB 1.657 42.158 40.800 -0.499 0.000 1.675 47 D HN 0.363 nan 8.370 nan 0.000 0.538 48 E N 1.989 121.994 120.200 -0.326 0.000 2.479 48 E HA 0.076 4.434 4.350 0.013 0.000 0.193 48 E C 0.072 176.664 176.600 -0.014 0.000 1.049 48 E CA -0.176 56.150 56.400 -0.124 0.000 0.870 48 E CB 0.123 29.785 29.700 -0.064 0.000 0.944 48 E HN 0.445 nan 8.360 nan 0.000 0.492 49 F N 0.914 120.916 119.950 0.086 0.000 2.983 49 F HA -0.237 4.298 4.527 0.013 0.000 0.288 49 F C 0.966 176.786 175.800 0.033 0.000 0.980 49 F CA 0.108 58.141 58.000 0.055 0.000 0.965 49 F CB -2.318 36.689 39.000 0.011 0.000 0.967 49 F HN 0.098 nan 8.300 nan 0.000 0.800 50 N N -0.137 118.654 118.700 0.151 0.000 2.409 50 N HA 0.158 4.906 4.740 0.013 0.000 0.174 50 N C 0.668 176.240 175.510 0.103 0.000 1.037 50 N CA 1.324 54.434 53.050 0.099 0.000 0.898 50 N CB 0.765 39.285 38.487 0.055 0.000 1.010 50 N HN 0.387 nan 8.380 nan 0.000 0.445 51 V N -2.133 117.864 119.914 0.138 0.000 3.159 51 V HA 0.453 4.581 4.120 0.013 0.000 0.308 51 V C -0.479 175.732 176.094 0.195 0.000 1.190 51 V CA -1.268 61.108 62.300 0.127 0.000 1.037 51 V CB 2.560 34.445 31.823 0.103 0.000 1.060 51 V HN -0.188 nan 8.190 nan 0.000 0.437 52 K N 1.846 122.326 120.400 0.133 0.000 2.263 52 K HA 0.296 4.624 4.320 0.013 0.000 0.282 52 K C -0.805 175.968 176.600 0.290 0.000 1.089 52 K CA -0.254 56.113 56.287 0.133 0.000 0.907 52 K CB 0.401 32.820 32.500 -0.135 0.000 1.148 52 K HN 0.894 nan 8.250 nan 0.000 0.470 53 D N 4.182 124.902 120.400 0.533 0.000 2.456 53 D HA 0.176 4.824 4.640 0.013 0.000 0.219 53 D C 0.510 177.163 176.300 0.588 0.000 1.126 53 D CA -0.250 54.034 54.000 0.473 0.000 0.890 53 D CB 1.200 42.232 40.800 0.387 0.000 1.025 53 D HN 0.605 nan 8.370 nan 0.000 0.511 54 A N 2.828 125.930 122.820 0.471 0.000 2.206 54 A HA -0.029 4.299 4.320 0.013 0.000 0.211 54 A C 1.903 179.584 177.584 0.162 0.000 1.158 54 A CA 0.751 53.025 52.037 0.395 0.000 0.761 54 A CB 0.006 19.210 19.000 0.340 0.000 0.801 54 A HN 0.515 nan 8.150 nan 0.000 0.473 55 T N -0.754 113.865 114.554 0.108 0.000 2.937 55 T HA -0.022 4.336 4.350 0.013 0.000 0.260 55 T C 1.946 176.598 174.700 -0.081 0.000 1.051 55 T CA 1.466 63.575 62.100 0.014 0.000 1.141 55 T CB 0.017 68.890 68.868 0.008 0.000 0.879 55 T HN 0.601 nan 8.240 nan 0.000 0.459 56 K N -0.823 119.499 120.400 -0.130 0.000 2.128 56 K HA 0.029 4.357 4.320 0.013 0.000 0.202 56 K C -0.466 175.744 176.600 -0.651 0.000 1.050 56 K CA 0.414 56.445 56.287 -0.426 0.000 0.966 56 K CB 0.311 32.494 32.500 -0.528 0.000 0.759 56 K HN 0.260 nan 8.250 nan 0.000 0.454 57 W N 0.971 122.145 121.300 -0.211 0.000 2.689 57 W HA 0.354 5.021 4.660 0.012 0.000 0.340 57 W C -0.417 175.744 176.519 -0.595 0.000 1.060 57 W CA -1.096 55.954 57.345 -0.492 0.000 1.218 57 W CB 0.780 29.693 29.460 -0.912 0.000 1.410 57 W HN -0.119 nan 8.180 nan 0.000 0.528 58 N N 2.112 120.681 118.700 -0.219 0.000 2.439 58 N HA 0.176 4.924 4.740 0.013 0.000 0.249 58 N C -0.536 174.852 175.510 -0.202 0.000 1.003 58 N CA -0.374 52.594 53.050 -0.136 0.000 0.942 58 N CB 0.356 38.816 38.487 -0.045 0.000 1.115 58 N HN 0.332 nan 8.380 nan 0.000 0.505 59 F N 1.282 121.302 119.950 0.117 0.000 2.692 59 F HA 0.236 4.770 4.527 0.012 0.000 0.303 59 F C 1.065 176.898 175.800 0.055 0.000 1.114 59 F CA 0.008 58.047 58.000 0.065 0.000 1.361 59 F CB 0.298 39.342 39.000 0.073 0.000 1.063 59 F HN 0.497 nan 8.300 nan 0.000 0.550 60 Q N 1.021 120.933 119.800 0.187 0.000 3.891 60 Q HA 0.149 4.497 4.340 0.013 0.000 0.190 60 Q C -0.103 176.003 176.000 0.176 0.000 0.886 60 Q CA -0.260 55.668 55.803 0.208 0.000 0.747 60 Q CB 0.600 29.471 28.738 0.222 0.000 1.476 60 Q HN 0.296 nan 8.270 nan 0.000 0.452 61 T N -1.613 113.004 114.554 0.105 0.000 2.793 61 T HA 0.256 4.614 4.350 0.013 0.000 0.299 61 T C 0.464 175.374 174.700 0.350 0.000 1.038 61 T CA -0.654 61.548 62.100 0.170 0.000 0.948 61 T CB 0.689 69.628 68.868 0.118 0.000 1.231 61 T HN 0.484 nan 8.240 nan 0.000 0.538 62 E N 1.489 121.908 120.200 0.364 0.000 2.415 62 E HA 0.013 4.371 4.350 0.013 0.000 0.262 62 E C -0.632 176.263 176.600 0.491 0.000 1.038 62 E CA -0.324 56.298 56.400 0.370 0.000 0.921 62 E CB 0.131 30.031 29.700 0.333 0.000 0.950 62 E HN 0.558 nan 8.360 nan 0.000 0.438 63 N N 1.565 120.432 118.700 0.277 0.000 2.515 63 N HA 0.352 5.100 4.740 0.013 0.000 0.279 63 N C -0.542 174.979 175.510 0.018 0.000 1.164 63 N CA -0.141 52.908 53.050 -0.002 0.000 0.982 63 N CB 0.656 39.088 38.487 -0.091 0.000 1.170 63 N HN 0.578 nan 8.380 nan 0.000 0.474 64 Y N -2.902 117.266 120.300 -0.220 0.000 2.871 64 Y HA 0.571 5.129 4.550 0.014 0.000 0.331 64 Y C 0.499 175.982 175.900 -0.695 0.000 1.378 64 Y CA -0.828 57.107 58.100 -0.275 0.000 1.079 64 Y CB 0.123 38.546 38.460 -0.061 0.000 1.441 64 Y HN 0.743 nan 8.280 nan 0.000 0.446 65 G N 0.151 108.778 108.800 -0.289 0.000 2.569 65 G HA2 -0.065 3.903 3.960 0.013 0.000 0.259 65 G HA3 -0.065 3.903 3.960 0.013 0.000 0.259 65 G C -0.101 174.473 174.900 -0.544 0.000 1.263 65 G CA 1.047 45.767 45.100 -0.632 0.000 0.928 65 G HN 2.039 nan 8.290 nan 0.000 0.572 66 V N -3.389 116.188 119.914 -0.563 0.000 2.887 66 V HA 0.702 4.830 4.120 0.013 0.000 0.370 66 V C -0.081 176.037 176.094 0.040 0.000 1.322 66 V CA 0.541 62.780 62.300 -0.101 0.000 1.267 66 V CB -1.346 30.556 31.823 0.131 0.000 1.344 66 V HN 1.630 nan 8.190 nan 0.000 0.573 67 W N -1.646 119.590 121.300 -0.107 0.000 3.018 67 W HA 0.886 5.554 4.660 0.014 0.000 0.352 67 W C -0.924 175.447 176.519 -0.246 0.000 1.230 67 W CA -0.936 56.334 57.345 -0.124 0.000 1.162 67 W CB 0.744 30.066 29.460 -0.230 0.000 1.483 67 W HN -0.156 nan 8.180 nan 0.000 0.584 68 S N -0.120 115.589 115.700 0.016 0.000 2.542 68 S HA 0.472 4.950 4.470 0.013 0.000 0.293 68 S C -1.536 173.007 174.600 -0.095 0.000 1.089 68 S CA -0.730 57.371 58.200 -0.165 0.000 0.961 68 S CB 0.935 64.121 63.200 -0.023 0.000 1.062 68 S HN 0.446 nan 8.310 nan 0.000 0.483 69 W N 2.186 123.566 121.300 0.133 0.000 2.261 69 W HA 0.501 5.168 4.660 0.012 0.000 0.323 69 W C 0.436 177.003 176.519 0.080 0.000 1.243 69 W CA -0.637 56.792 57.345 0.140 0.000 1.210 69 W CB 0.588 30.134 29.460 0.144 0.000 1.149 69 W HN 0.100 nan 8.180 nan 0.000 0.562 70 K N 1.919 122.522 120.400 0.339 0.000 2.507 70 K HA 0.080 4.407 4.320 0.013 0.000 0.251 70 K C 0.326 177.035 176.600 0.182 0.000 0.943 70 K CA -0.900 55.499 56.287 0.188 0.000 0.794 70 K CB 1.705 34.257 32.500 0.087 0.000 1.188 70 K HN 0.445 nan 8.250 nan 0.000 0.428 71 N N 2.533 121.328 118.700 0.159 0.000 2.137 71 N HA -0.251 4.497 4.740 0.013 0.000 0.190 71 N C 1.200 176.738 175.510 0.047 0.000 1.017 71 N CA 2.311 55.442 53.050 0.135 0.000 0.859 71 N CB 0.267 38.830 38.487 0.128 0.000 1.002 71 N HN 0.726 nan 8.380 nan 0.000 0.428 72 E N -1.116 119.108 120.200 0.040 0.000 2.409 72 E HA -0.116 4.242 4.350 0.013 0.000 0.198 72 E C 0.940 177.543 176.600 0.004 0.000 1.024 72 E CA 0.925 57.329 56.400 0.006 0.000 0.861 72 E CB -0.523 29.184 29.700 0.011 0.000 0.788 72 E HN 0.529 nan 8.360 nan 0.000 0.521 73 N N 0.451 119.176 118.700 0.042 0.000 2.461 73 N HA 0.086 4.834 4.740 0.013 0.000 0.188 73 N C -0.383 175.139 175.510 0.019 0.000 1.134 73 N CA 0.070 53.151 53.050 0.052 0.000 0.878 73 N CB 0.436 38.993 38.487 0.116 0.000 0.972 73 N HN 0.147 nan 8.380 nan 0.000 0.456 74 A N 1.258 124.056 122.820 -0.035 0.000 2.267 74 A HA 0.446 4.774 4.320 0.013 0.000 0.315 74 A C -0.009 177.426 177.584 -0.249 0.000 1.297 74 A CA -0.503 51.452 52.037 -0.137 0.000 0.865 74 A CB 0.419 19.334 19.000 -0.143 0.000 1.165 74 A HN 0.110 nan 8.150 nan 0.000 0.513 75 T N -1.053 113.379 114.554 -0.204 0.000 2.893 75 T HA 0.698 5.056 4.350 0.013 0.000 0.291 75 T C -0.857 173.736 174.700 -0.179 0.000 1.028 75 T CA -0.715 61.275 62.100 -0.183 0.000 0.995 75 T CB 1.585 70.391 68.868 -0.103 0.000 1.051 75 T HN 0.524 nan 8.240 nan 0.000 0.470 76 V N 2.114 121.945 119.914 -0.138 0.000 2.407 76 V HA 0.772 4.900 4.120 0.013 0.000 0.291 76 V C -0.222 175.854 176.094 -0.030 0.000 1.018 76 V CA -0.529 61.725 62.300 -0.077 0.000 0.842 76 V CB 1.272 33.086 31.823 -0.016 0.000 0.996 76 V HN 1.137 nan 8.190 nan 0.000 0.426 77 S N 4.153 119.843 115.700 -0.016 0.000 2.546 77 S HA 0.584 5.062 4.470 0.013 0.000 0.272 77 S C -0.527 174.081 174.600 0.013 0.000 1.140 77 S CA -0.710 57.490 58.200 -0.000 0.000 0.920 77 S CB 1.058 64.254 63.200 -0.007 0.000 1.083 77 S HN 0.635 nan 8.310 nan 0.000 0.476 78 K N 2.555 122.965 120.400 0.017 0.000 3.311 78 K HA -0.179 4.149 4.320 0.013 0.000 0.270 78 K C 0.937 177.547 176.600 0.017 0.000 0.927 78 K CA 1.289 57.586 56.287 0.016 0.000 0.706 78 K CB -2.165 30.343 32.500 0.013 0.000 1.418 78 K HN 1.736 nan 8.250 nan 0.000 0.459 79 G N -1.163 107.658 108.800 0.036 0.000 2.184 79 G HA2 -0.380 3.588 3.960 0.013 0.000 0.264 79 G HA3 -0.380 3.588 3.960 0.013 0.000 0.264 79 G C -0.077 174.867 174.900 0.073 0.000 0.975 79 G CA 0.957 46.088 45.100 0.051 0.000 0.642 79 G HN 0.417 nan 8.290 nan 0.000 0.536 80 K N -0.904 119.529 120.400 0.054 0.000 2.426 80 K HA 0.750 5.078 4.320 0.013 0.000 0.251 80 K C -0.551 176.007 176.600 -0.070 0.000 0.941 80 K CA -0.910 55.395 56.287 0.030 0.000 0.808 80 K CB 2.289 34.813 32.500 0.041 0.000 1.265 80 K HN 0.276 nan 8.250 nan 0.000 0.432 81 L N 1.942 122.983 121.223 -0.303 0.000 2.292 81 L HA 0.435 4.783 4.340 0.013 0.000 0.284 81 L C -0.771 175.917 176.870 -0.304 0.000 1.065 81 L CA 0.255 54.773 54.840 -0.536 0.000 0.806 81 L CB 0.648 41.880 42.059 -1.377 0.000 1.175 81 L HN 0.546 nan 8.230 nan 0.000 0.431 82 K N 6.045 126.320 120.400 -0.208 0.000 2.358 82 K HA 0.522 4.850 4.320 0.013 0.000 0.260 82 K C -1.714 174.820 176.600 -0.110 0.000 0.956 82 K CA -0.555 55.660 56.287 -0.120 0.000 0.834 82 K CB 0.866 33.325 32.500 -0.069 0.000 1.102 82 K HN 0.741 nan 8.250 nan 0.000 0.431 83 L N 4.194 125.371 121.223 -0.076 0.000 2.294 83 L HA 0.346 4.694 4.340 0.013 0.000 0.283 83 L C -0.457 176.419 176.870 0.010 0.000 1.015 83 L CA -0.704 54.123 54.840 -0.022 0.000 0.831 83 L CB 1.835 43.890 42.059 -0.006 0.000 1.217 83 L HN 0.666 nan 8.230 nan 0.000 0.420 84 T N 0.900 115.474 114.554 0.034 0.000 2.824 84 T HA 0.375 4.733 4.350 0.013 0.000 0.280 84 T C 0.096 174.849 174.700 0.089 0.000 0.995 84 T CA -0.387 61.742 62.100 0.049 0.000 1.009 84 T CB 1.646 70.539 68.868 0.040 0.000 0.955 84 T HN 0.385 nan 8.240 nan 0.000 0.452 85 T N 4.599 119.218 114.554 0.110 0.000 2.771 85 T HA 0.455 4.813 4.350 0.013 0.000 0.281 85 T C -0.146 174.728 174.700 0.291 0.000 0.982 85 T CA -0.754 61.443 62.100 0.162 0.000 0.978 85 T CB 0.686 69.653 68.868 0.165 0.000 0.930 85 T HN 0.397 nan 8.240 nan 0.000 0.447 86 K N 1.658 122.184 120.400 0.211 0.000 2.328 86 K HA 0.579 4.907 4.320 0.013 0.000 0.246 86 K C -0.373 176.251 176.600 0.041 0.000 0.955 86 K CA -1.217 55.175 56.287 0.176 0.000 0.817 86 K CB 1.913 34.462 32.500 0.081 0.000 1.208 86 K HN 0.231 nan 8.250 nan 0.000 0.432 87 R N 2.274 122.716 120.500 -0.096 0.000 2.288 87 R HA 0.046 4.394 4.340 0.013 0.000 0.330 87 R C -1.024 175.118 176.300 -0.264 0.000 1.069 87 R CA 0.394 56.216 56.100 -0.464 0.000 0.941 87 R CB 0.112 30.175 30.300 -0.394 0.000 0.998 87 R HN 0.738 nan 8.270 nan 0.000 0.452 88 E N 3.192 123.233 120.200 -0.266 0.000 2.448 88 E HA 0.199 4.557 4.350 0.013 0.000 0.288 88 E C -1.250 175.349 176.600 -0.003 0.000 0.936 88 E CA -0.354 55.983 56.400 -0.105 0.000 0.809 88 E CB 0.968 30.626 29.700 -0.070 0.000 1.408 88 E HN 0.658 nan 8.360 nan 0.000 0.393 89 S N 4.404 120.091 115.700 -0.022 0.000 2.562 89 S HA 0.243 4.721 4.470 0.013 0.000 0.281 89 S C -0.226 174.427 174.600 0.087 0.000 1.333 89 S CA -0.029 58.169 58.200 -0.004 0.000 1.052 89 S CB 0.283 63.474 63.200 -0.015 0.000 0.884 89 S HN 0.642 nan 8.310 nan 0.000 0.506 90 H N 0.338 119.307 119.070 -0.168 0.000 2.876 90 H HA 0.525 5.087 4.556 0.010 0.000 0.284 90 H C -1.637 173.599 175.328 -0.152 0.000 1.445 90 H CA -1.138 54.836 56.048 -0.122 0.000 1.141 90 H CB 0.643 30.355 29.762 -0.083 0.000 1.816 90 H HN 0.535 nan 8.280 nan 0.000 0.511 91 Q N 0.957 120.680 119.800 -0.128 0.000 2.456 91 Q HA 0.742 5.090 4.340 0.013 0.000 0.283 91 Q C -0.761 175.233 176.000 -0.010 0.000 1.084 91 Q CA -0.896 54.803 55.803 -0.174 0.000 0.801 91 Q CB 3.077 31.753 28.738 -0.104 0.000 1.434 91 Q HN 0.997 nan 8.270 nan 0.000 0.419 92 R N -1.478 119.028 120.500 0.010 0.000 2.728 92 R HA 0.635 4.983 4.340 0.013 0.000 0.274 92 R C -1.174 175.194 176.300 0.114 0.000 1.032 92 R CA -0.863 55.285 56.100 0.079 0.000 0.866 92 R CB 0.647 31.012 30.300 0.108 0.000 1.263 92 R HN 0.562 nan 8.270 nan 0.000 0.475 93 T N 1.703 116.323 114.554 0.109 0.000 2.928 93 T HA 0.240 4.598 4.350 0.013 0.000 0.305 93 T C -1.109 173.684 174.700 0.154 0.000 1.035 93 T CA 0.482 62.658 62.100 0.127 0.000 1.145 93 T CB 0.003 68.927 68.868 0.093 0.000 0.963 93 T HN 0.334 nan 8.240 nan 0.000 0.545 94 F N 3.533 123.443 119.950 -0.067 0.000 2.529 94 F HA 0.449 4.983 4.527 0.011 0.000 0.320 94 F C -0.924 174.777 175.800 -0.165 0.000 1.118 94 F CA -1.648 56.208 58.000 -0.241 0.000 0.915 94 F CB 1.129 39.719 39.000 -0.685 0.000 1.161 94 F HN 0.659 nan 8.300 nan 0.000 0.445 95 W N 8.283 129.003 121.300 -0.966 0.000 2.358 95 W HA 0.213 4.879 4.660 0.010 0.000 0.307 95 W C -0.812 175.057 176.519 -1.084 0.000 1.203 95 W CA -0.458 56.430 57.345 -0.762 0.000 1.279 95 W CB 0.980 30.114 29.460 -0.544 0.000 1.264 95 W HN 0.564 nan 8.180 nan 0.000 0.474 96 D N 4.874 124.559 120.400 -1.193 0.000 2.524 96 D HA 0.196 4.844 4.640 0.013 0.000 0.222 96 D C 1.486 177.092 176.300 -1.155 0.000 1.142 96 D CA -0.017 53.482 54.000 -0.835 0.000 0.973 96 D CB 0.643 41.268 40.800 -0.291 0.000 1.025 96 D HN 0.594 nan 8.370 nan 0.000 0.519 97 G N 1.554 109.634 108.800 -1.201 0.000 2.469 97 G HA2 -0.315 3.653 3.960 0.013 0.000 0.219 97 G HA3 -0.315 3.653 3.960 0.013 0.000 0.219 97 G C 1.791 176.472 174.900 -0.366 0.000 1.150 97 G CA 0.803 45.438 45.100 -0.776 0.000 0.763 97 G HN 0.600 nan 8.290 nan 0.000 0.561 98 c N 0.553 119.034 118.600 -0.198 0.000 2.413 98 c HA -0.039 4.539 4.570 0.013 0.000 0.277 98 c C 2.339 176.325 174.090 -0.174 0.000 1.265 98 c CA 0.877 57.110 56.329 -0.160 0.000 1.752 98 c CB -0.694 41.707 42.510 -0.181 0.000 1.998 98 c HN 0.442 nan 8.230 nan 0.000 0.489 99 N N 0.102 118.665 118.700 -0.227 0.000 2.230 99 N HA 0.007 4.755 4.740 0.013 0.000 0.202 99 N C -0.132 175.228 175.510 -0.250 0.000 1.119 99 N CA 0.260 53.194 53.050 -0.194 0.000 0.851 99 N CB -0.002 38.397 38.487 -0.147 0.000 0.990 99 N HN 0.457 nan 8.380 nan 0.000 0.497 100 Q N 0.625 120.184 119.800 -0.401 0.000 2.439 100 Q HA -0.212 4.135 4.340 0.013 0.000 0.325 100 Q C -0.457 175.325 176.000 -0.362 0.000 1.372 100 Q CA 0.933 56.524 55.803 -0.353 0.000 0.909 100 Q CB -1.970 26.774 28.738 0.010 0.000 1.167 100 Q HN 0.709 nan 8.270 nan 0.000 0.418 101 Q N -1.972 117.353 119.800 -0.791 0.000 2.377 101 Q HA 0.590 4.938 4.340 0.013 0.000 0.279 101 Q C -0.911 174.930 176.000 -0.265 0.000 1.049 101 Q CA -1.116 54.514 55.803 -0.288 0.000 0.825 101 Q CB 1.533 30.183 28.738 -0.146 0.000 1.401 101 Q HN -0.041 nan 8.270 nan 0.000 0.404 102 Q N 1.297 121.184 119.800 0.145 0.000 2.261 102 Q HA 0.444 4.792 4.340 0.013 0.000 0.252 102 Q C -0.822 175.234 176.000 0.093 0.000 0.915 102 Q CA -0.331 55.589 55.803 0.195 0.000 0.915 102 Q CB 2.032 30.910 28.738 0.233 0.000 1.204 102 Q HN 0.536 nan 8.270 nan 0.000 0.421 103 V N 1.927 121.903 119.914 0.103 0.000 2.409 103 V HA 0.529 4.657 4.120 0.013 0.000 0.291 103 V C 0.033 176.235 176.094 0.180 0.000 1.020 103 V CA -0.926 61.469 62.300 0.159 0.000 0.848 103 V CB 1.417 33.404 31.823 0.273 0.000 0.990 103 V HN 0.853 nan 8.190 nan 0.000 0.430 104 A N 4.072 126.971 122.820 0.132 0.000 2.351 104 A HA 0.500 4.828 4.320 0.013 0.000 0.257 104 A C 0.898 178.545 177.584 0.104 0.000 1.087 104 A CA -0.302 51.799 52.037 0.107 0.000 0.798 104 A CB -0.143 18.899 19.000 0.071 0.000 1.033 104 A HN 1.033 nan 8.150 nan 0.000 0.488 105 N N -0.891 117.855 118.700 0.077 0.000 2.714 105 N HA -0.218 4.530 4.740 0.013 0.000 0.252 105 N C -0.812 174.706 175.510 0.013 0.000 1.014 105 N CA 1.205 54.275 53.050 0.033 0.000 0.735 105 N CB -1.494 36.996 38.487 0.005 0.000 0.924 105 N HN 0.701 nan 8.380 nan 0.000 0.540 106 Y N 2.002 122.254 120.300 -0.081 0.000 2.436 106 Y HA 0.210 4.766 4.550 0.011 0.000 0.336 106 Y C -1.807 173.908 175.900 -0.309 0.000 1.049 106 Y CA -1.704 56.297 58.100 -0.166 0.000 1.294 106 Y CB 0.860 39.239 38.460 -0.135 0.000 1.179 106 Y HN 0.093 nan 8.280 nan 0.000 0.520 107 P HA 0.136 nan 4.420 nan 0.000 0.276 107 P C -1.089 175.646 177.300 -0.941 0.000 1.243 107 P CA 0.366 63.068 63.100 -0.663 0.000 0.768 107 P CB 1.294 32.677 31.700 -0.528 0.000 0.856 108 L N 3.450 124.047 121.223 -1.043 0.000 2.301 108 L HA 0.409 4.757 4.340 0.013 0.000 0.264 108 L C 0.653 176.812 176.870 -1.185 0.000 1.016 108 L CA -0.839 53.349 54.840 -1.087 0.000 0.821 108 L CB 1.665 43.274 42.059 -0.750 0.000 1.346 108 L HN 0.302 nan 8.230 nan 0.000 0.429 109 Y N -1.283 118.931 120.300 -0.144 0.000 2.471 109 Y HA 0.322 4.882 4.550 0.016 0.000 0.249 109 Y C -0.610 174.948 175.900 -0.570 0.000 1.116 109 Y CA -0.672 57.235 58.100 -0.322 0.000 1.240 109 Y CB 0.381 38.596 38.460 -0.407 0.000 1.251 109 Y HN 0.246 nan 8.280 nan 0.000 0.527 110 Y N -0.290 120.062 120.300 0.087 0.000 2.524 110 Y HA 0.569 5.128 4.550 0.014 0.000 0.347 110 Y C 0.137 176.098 175.900 0.102 0.000 1.005 110 Y CA -1.793 56.306 58.100 -0.001 0.000 1.025 110 Y CB 1.909 40.277 38.460 -0.153 0.000 1.275 110 Y HN -0.153 nan 8.280 nan 0.000 0.460 111 T N -1.836 112.800 114.554 0.138 0.000 2.924 111 T HA 0.849 5.207 4.350 0.013 0.000 0.291 111 T C -0.519 174.232 174.700 0.085 0.000 1.045 111 T CA -0.749 61.383 62.100 0.053 0.000 1.015 111 T CB 2.133 70.951 68.868 -0.083 0.000 1.103 111 T HN 0.586 nan 8.240 nan 0.000 0.496 112 S N -0.820 114.954 115.700 0.123 0.000 2.794 112 S HA 0.863 5.341 4.470 0.013 0.000 0.299 112 S C -0.506 174.360 174.600 0.444 0.000 1.179 112 S CA -0.381 57.925 58.200 0.178 0.000 0.838 112 S CB 1.244 64.413 63.200 -0.053 0.000 1.206 112 S HN 1.329 nan 8.310 nan 0.000 0.523 113 G N -0.013 109.042 108.800 0.425 0.000 2.448 113 G HA2 0.704 4.672 3.960 0.013 0.000 0.324 113 G HA3 0.704 4.672 3.960 0.013 0.000 0.324 113 G C -1.480 173.541 174.900 0.203 0.000 1.203 113 G CA -0.528 44.772 45.100 0.334 0.000 0.954 113 G HN 0.902 nan 8.290 nan 0.000 0.480 114 V N 0.028 119.937 119.914 -0.007 0.000 3.087 114 V HA 0.854 4.981 4.120 0.013 0.000 0.306 114 V C -1.185 174.876 176.094 -0.054 0.000 1.187 114 V CA -0.377 61.754 62.300 -0.283 0.000 0.999 114 V CB 2.155 33.334 31.823 -1.073 0.000 1.049 114 V HN 1.644 nan 8.190 nan 0.000 0.431 115 A N 5.238 128.000 122.820 -0.097 0.000 2.457 115 A HA 0.737 5.065 4.320 0.013 0.000 0.283 115 A C -0.853 176.731 177.584 0.000 0.000 1.166 115 A CA -0.581 51.357 52.037 -0.165 0.000 0.740 115 A CB 1.039 19.828 19.000 -0.352 0.000 1.181 115 A HN 0.800 nan 8.150 nan 0.000 0.446 116 K N 2.499 122.944 120.400 0.075 0.000 2.307 116 K HA 0.487 4.815 4.320 0.013 0.000 0.263 116 K C 0.211 176.928 176.600 0.195 0.000 0.973 116 K CA -0.238 56.133 56.287 0.141 0.000 0.846 116 K CB 1.069 33.578 32.500 0.016 0.000 1.100 116 K HN 0.795 nan 8.250 nan 0.000 0.438 117 S N 3.687 119.492 115.700 0.175 0.000 2.549 117 S HA 0.100 4.578 4.470 0.013 0.000 0.286 117 S C 0.847 175.309 174.600 -0.229 0.000 1.314 117 S CA -0.280 57.755 58.200 -0.276 0.000 1.062 117 S CB 1.232 64.194 63.200 -0.396 0.000 0.865 117 S HN 0.772 nan 8.310 nan 0.000 0.498 118 R N 1.861 122.192 120.500 -0.282 0.000 2.115 118 R HA 0.107 4.455 4.340 0.013 0.000 0.226 118 R C 1.155 177.344 176.300 -0.185 0.000 1.100 118 R CA 0.947 56.930 56.100 -0.194 0.000 0.980 118 R CB -0.427 29.769 30.300 -0.174 0.000 0.875 118 R HN 0.808 nan 8.270 nan 0.000 0.445 119 A N 1.196 123.883 122.820 -0.221 0.000 2.351 119 A HA 0.313 4.641 4.320 0.013 0.000 0.257 119 A C 0.372 177.866 177.584 -0.150 0.000 1.087 119 A CA -0.129 51.804 52.037 -0.174 0.000 0.798 119 A CB 0.485 19.373 19.000 -0.186 0.000 1.033 119 A HN 0.300 nan 8.150 nan 0.000 0.488 120 T N -1.584 112.900 114.554 -0.117 0.000 2.926 120 T HA 0.888 5.246 4.350 0.013 0.000 0.289 120 T C 0.012 174.671 174.700 -0.068 0.000 1.054 120 T CA -0.100 61.938 62.100 -0.103 0.000 1.015 120 T CB 1.868 70.668 68.868 -0.114 0.000 1.167 120 T HN 2.092 nan 8.240 nan 0.000 0.526 121 G N 0.298 109.067 108.800 -0.053 0.000 2.428 121 G HA2 0.501 4.469 3.960 0.013 0.000 0.304 121 G HA3 0.501 4.469 3.960 0.013 0.000 0.304 121 G C -0.870 173.997 174.900 -0.054 0.000 1.303 121 G CA -0.147 44.931 45.100 -0.037 0.000 0.825 121 G HN 0.979 nan 8.290 nan 0.000 0.484 122 N N -2.196 116.443 118.700 -0.102 0.000 3.366 122 N HA 0.182 4.930 4.740 0.013 0.000 0.263 122 N C -0.283 175.211 175.510 -0.027 0.000 1.086 122 N CA 0.034 52.960 53.050 -0.206 0.000 1.261 122 N CB 0.131 38.257 38.487 -0.601 0.000 1.115 122 N HN 0.434 nan 8.380 nan 0.000 1.031 123 Y N 1.145 121.553 120.300 0.179 0.000 2.411 123 Y HA 0.604 5.163 4.550 0.014 0.000 0.333 123 Y C 1.399 177.410 175.900 0.185 0.000 1.186 123 Y CA 0.189 58.399 58.100 0.184 0.000 1.381 123 Y CB 0.218 38.751 38.460 0.123 0.000 1.273 123 Y HN 0.670 nan 8.280 nan 0.000 0.546 124 G N 0.683 109.721 108.800 0.398 0.000 2.369 124 G HA2 0.152 4.120 3.960 0.013 0.000 0.307 124 G HA3 0.152 4.120 3.960 0.013 0.000 0.307 124 G C -2.549 172.553 174.900 0.338 0.000 1.327 124 G CA -1.304 43.974 45.100 0.296 0.000 0.963 124 G HN 0.535 nan 8.290 nan 0.000 0.590 125 Y N 0.609 121.053 120.300 0.241 0.000 2.330 125 Y HA 0.768 5.326 4.550 0.014 0.000 0.336 125 Y C -0.886 175.101 175.900 0.146 0.000 1.036 125 Y CA -1.046 57.174 58.100 0.200 0.000 1.125 125 Y CB 1.114 39.539 38.460 -0.057 0.000 1.194 125 Y HN 0.527 nan 8.280 nan 0.000 0.469 126 Y N 3.657 123.728 120.300 -0.381 0.000 2.446 126 Y HA 0.538 5.096 4.550 0.013 0.000 0.345 126 Y C -0.356 175.472 175.900 -0.119 0.000 0.984 126 Y CA -1.168 56.887 58.100 -0.076 0.000 1.058 126 Y CB 1.996 40.466 38.460 0.017 0.000 1.220 126 Y HN 0.597 nan 8.280 nan 0.000 0.455 127 E N 1.495 121.948 120.200 0.421 0.000 2.335 127 E HA 0.819 5.177 4.350 0.013 0.000 0.280 127 E C -1.952 174.823 176.600 0.293 0.000 0.918 127 E CA -0.836 55.822 56.400 0.430 0.000 0.765 127 E CB 1.694 31.688 29.700 0.489 0.000 1.218 127 E HN 0.767 nan 8.360 nan 0.000 0.425 128 A N 3.810 126.658 122.820 0.047 0.000 2.422 128 A HA 0.642 4.970 4.320 0.013 0.000 0.302 128 A C -1.097 176.382 177.584 -0.175 0.000 1.041 128 A CA -0.725 51.120 52.037 -0.320 0.000 0.708 128 A CB 1.578 19.924 19.000 -1.091 0.000 1.257 128 A HN 0.608 nan 8.150 nan 0.000 0.414 129 R N 2.344 122.551 120.500 -0.489 0.000 2.215 129 R HA 0.657 5.005 4.340 0.013 0.000 0.337 129 R C -1.339 174.988 176.300 0.044 0.000 1.010 129 R CA -0.057 55.836 56.100 -0.345 0.000 0.871 129 R CB 0.088 29.844 30.300 -0.906 0.000 1.134 129 R HN 0.672 nan 8.270 nan 0.000 0.477 130 I N 3.046 123.788 120.570 0.287 0.000 2.646 130 I HA 0.375 4.553 4.170 0.013 0.000 0.299 130 I C -0.577 175.627 176.117 0.145 0.000 1.036 130 I CA -1.012 60.452 61.300 0.273 0.000 1.074 130 I CB 2.309 40.422 38.000 0.189 0.000 1.258 130 I HN 0.445 nan 8.210 nan 0.000 0.430 131 K N 3.225 123.493 120.400 -0.221 0.000 2.376 131 K HA 0.594 4.922 4.320 0.013 0.000 0.257 131 K C -0.150 176.327 176.600 -0.205 0.000 0.939 131 K CA -0.463 55.550 56.287 -0.457 0.000 0.809 131 K CB 1.735 33.500 32.500 -1.225 0.000 1.121 131 K HN 0.811 nan 8.250 nan 0.000 0.425 132 G N 1.896 110.640 108.800 -0.093 0.000 2.634 132 G HA2 0.401 4.369 3.960 0.013 0.000 0.255 132 G HA3 0.401 4.369 3.960 0.013 0.000 0.255 132 G C -0.479 174.364 174.900 -0.095 0.000 1.205 132 G CA -0.523 44.530 45.100 -0.077 0.000 0.884 132 G HN 0.755 nan 8.290 nan 0.000 0.549 133 A N -0.218 122.555 122.820 -0.078 0.000 2.407 133 A HA 0.457 4.785 4.320 0.013 0.000 0.248 133 A C 1.770 179.311 177.584 -0.072 0.000 1.082 133 A CA 0.513 52.501 52.037 -0.082 0.000 0.785 133 A CB 0.477 19.426 19.000 -0.084 0.000 1.020 133 A HN 1.471 nan 8.150 nan 0.000 0.489 134 S N 1.410 117.063 115.700 -0.078 0.000 2.402 134 S HA -0.061 4.417 4.470 0.013 0.000 0.229 134 S C 0.905 175.479 174.600 -0.043 0.000 1.021 134 S CA 1.463 59.628 58.200 -0.059 0.000 0.974 134 S CB -0.680 62.484 63.200 -0.060 0.000 0.800 134 S HN 0.698 nan 8.310 nan 0.000 0.484 135 T N 2.928 117.426 114.554 -0.093 0.000 2.870 135 T HA 0.493 4.851 4.350 0.013 0.000 0.300 135 T C -1.000 173.715 174.700 0.026 0.000 0.989 135 T CA 0.122 62.158 62.100 -0.107 0.000 1.139 135 T CB 0.067 68.743 68.868 -0.321 0.000 0.920 135 T HN 0.386 nan 8.240 nan 0.000 0.537 136 F N 5.087 124.965 119.950 -0.119 0.000 2.639 136 F HA 0.470 5.005 4.527 0.013 0.000 0.320 136 F C -2.485 173.272 175.800 -0.071 0.000 1.128 136 F CA -1.804 56.141 58.000 -0.091 0.000 1.037 136 F CB 1.229 40.181 39.000 -0.080 0.000 1.288 136 F HN 0.398 nan 8.300 nan 0.000 0.463 137 P HA 0.761 nan 4.420 nan 0.000 0.280 137 P C -0.148 176.951 177.300 -0.336 0.000 1.272 137 P CA 0.189 62.707 63.100 -0.970 0.000 0.819 137 P CB 2.024 33.103 31.700 -1.036 0.000 1.122 138 G N -1.226 107.468 108.800 -0.177 0.000 3.382 138 G HA2 0.057 4.025 3.960 0.013 0.000 0.214 138 G HA3 0.057 4.025 3.960 0.013 0.000 0.214 138 G C -0.354 174.565 174.900 0.032 0.000 1.025 138 G CA 0.155 45.270 45.100 0.025 0.000 0.869 138 G HN 0.839 nan 8.290 nan 0.000 0.458 139 V N -1.507 118.393 119.914 -0.024 0.000 3.078 139 V HA 0.927 5.055 4.120 0.013 0.000 0.311 139 V C -0.691 175.370 176.094 -0.054 0.000 1.138 139 V CA -0.220 62.032 62.300 -0.079 0.000 1.007 139 V CB 1.876 33.651 31.823 -0.081 0.000 1.045 139 V HN 0.951 nan 8.190 nan 0.000 0.432 140 S N 3.209 118.846 115.700 -0.106 0.000 2.745 140 S HA 0.671 5.149 4.470 0.013 0.000 0.283 140 S C -2.854 171.706 174.600 -0.067 0.000 1.170 140 S CA -1.194 56.963 58.200 -0.072 0.000 1.119 140 S CB 1.328 64.486 63.200 -0.069 0.000 1.035 140 S HN 0.773 nan 8.310 nan 0.000 0.483 141 P HA 0.404 nan 4.420 nan 0.000 0.271 141 P C -1.237 176.058 177.300 -0.008 0.000 1.216 141 P CA -0.041 63.043 63.100 -0.026 0.000 0.771 141 P CB 0.896 32.564 31.700 -0.054 0.000 0.864 142 A N 3.184 126.057 122.820 0.089 0.000 2.486 142 A HA 0.705 5.033 4.320 0.013 0.000 0.300 142 A C -1.814 176.045 177.584 0.459 0.000 1.048 142 A CA -0.384 51.750 52.037 0.161 0.000 0.696 142 A CB 0.990 19.981 19.000 -0.015 0.000 1.278 142 A HN 0.404 nan 8.150 nan 0.000 0.405 143 F N 4.956 125.088 119.950 0.304 0.000 2.499 143 F HA 0.810 5.344 4.527 0.013 0.000 0.333 143 F C -1.127 174.974 175.800 0.502 0.000 1.138 143 F CA -1.492 56.727 58.000 0.365 0.000 0.945 143 F CB 0.967 40.107 39.000 0.234 0.000 1.181 143 F HN 0.752 nan 8.300 nan 0.000 0.435 147 S N 0.413 116.074 115.700 -0.065 0.000 2.758 147 S HA 0.815 5.293 4.470 0.013 0.000 0.292 147 S C -0.054 174.625 174.600 0.131 0.000 1.131 147 S CA -0.086 58.067 58.200 -0.078 0.000 0.997 147 S CB 1.277 64.434 63.200 -0.072 0.000 1.111 147 S HN 1.268 nan 8.310 nan 0.000 0.552 148 T N -0.819 113.772 114.554 0.062 0.000 2.816 148 T HA 0.540 4.898 4.350 0.013 0.000 0.282 148 T C 0.127 174.945 174.700 0.195 0.000 0.993 148 T CA -0.777 61.392 62.100 0.114 0.000 0.994 148 T CB -0.178 68.706 68.868 0.027 0.000 1.025 148 T HN 0.571 nan 8.240 nan 0.000 0.529 149 I N 1.580 122.232 120.570 0.138 0.000 2.321 149 I HA 0.250 4.428 4.170 0.013 0.000 0.291 149 I C -0.185 175.945 176.117 0.022 0.000 0.998 149 I CA -0.536 60.815 61.300 0.085 0.000 1.227 149 I CB 1.117 39.107 38.000 -0.017 0.000 1.368 149 I HN 0.654 nan 8.210 nan 0.000 0.466 150 D N 6.749 127.154 120.400 0.008 0.000 2.473 150 D HA 0.217 4.865 4.640 0.013 0.000 0.226 150 D C 0.830 177.110 176.300 -0.033 0.000 1.089 150 D CA -0.419 53.572 54.000 -0.015 0.000 0.883 150 D CB 0.797 41.588 40.800 -0.015 0.000 1.029 150 D HN 0.397 nan 8.370 nan 0.000 0.517 151 R N 1.171 121.649 120.500 -0.037 0.000 2.323 151 R HA -0.009 4.339 4.340 0.013 0.000 0.198 151 R C 1.714 177.992 176.300 -0.037 0.000 0.988 151 R CA 0.407 56.481 56.100 -0.044 0.000 1.041 151 R CB 0.138 30.412 30.300 -0.044 0.000 0.926 151 R HN 0.315 nan 8.270 nan 0.000 0.476 152 S N 0.160 115.841 115.700 -0.032 0.000 2.527 152 S HA 0.055 4.533 4.470 0.013 0.000 0.222 152 S C 0.887 175.469 174.600 -0.030 0.000 0.985 152 S CA 0.047 58.230 58.200 -0.028 0.000 0.921 152 S CB 0.051 63.237 63.200 -0.023 0.000 0.772 152 S HN 0.164 nan 8.310 nan 0.000 0.529 153 L N 3.365 124.566 121.223 -0.036 0.000 2.334 153 L HA 0.303 4.651 4.340 0.013 0.000 0.286 153 L C 1.150 177.992 176.870 -0.046 0.000 1.108 153 L CA -0.145 54.672 54.840 -0.040 0.000 0.875 153 L CB 0.447 42.480 42.059 -0.045 0.000 1.246 153 L HN 0.408 nan 8.230 nan 0.000 0.439 154 T N -2.074 112.458 114.554 -0.037 0.000 3.044 154 T HA 0.167 4.525 4.350 0.013 0.000 0.260 154 T C 0.743 175.423 174.700 -0.033 0.000 1.019 154 T CA -0.447 61.631 62.100 -0.037 0.000 0.921 154 T CB 0.156 69.007 68.868 -0.028 0.000 1.053 154 T HN 0.271 nan 8.240 nan 0.000 0.533 155 K N 1.951 122.332 120.400 -0.031 0.000 2.258 155 K HA 0.268 4.596 4.320 0.013 0.000 0.264 155 K C 0.168 176.750 176.600 -0.029 0.000 1.007 155 K CA -0.453 55.818 56.287 -0.025 0.000 0.941 155 K CB 0.522 33.010 32.500 -0.021 0.000 0.966 155 K HN 0.142 nan 8.250 nan 0.000 0.480 156 E N 0.429 120.616 120.200 -0.021 0.000 2.558 156 E HA -0.042 4.316 4.350 0.013 0.000 0.255 156 E C 0.821 177.410 176.600 -0.020 0.000 0.968 156 E CA 1.696 58.084 56.400 -0.020 0.000 0.939 156 E CB -0.011 29.684 29.700 -0.008 0.000 0.921 156 E HN 0.693 nan 8.360 nan 0.000 0.477 157 G N 3.874 112.656 108.800 -0.030 0.000 2.199 157 G HA2 -0.280 3.688 3.960 0.013 0.000 0.254 157 G HA3 -0.280 3.688 3.960 0.013 0.000 0.254 157 G C -0.061 174.821 174.900 -0.031 0.000 0.982 157 G CA 0.104 45.195 45.100 -0.014 0.000 0.632 157 G HN 0.630 nan 8.290 nan 0.000 0.529 158 D N 0.291 120.660 120.400 -0.052 0.000 2.455 158 D HA 0.419 5.067 4.640 0.013 0.000 0.241 158 D C 0.492 176.729 176.300 -0.105 0.000 1.138 158 D CA 0.235 54.199 54.000 -0.060 0.000 0.877 158 D CB 1.543 42.309 40.800 -0.057 0.000 1.187 158 D HN 0.164 nan 8.370 nan 0.000 0.451 159 V N 3.872 123.730 119.914 -0.093 0.000 2.347 159 V HA 0.100 4.228 4.120 0.013 0.000 0.280 159 V C 1.063 177.086 176.094 -0.118 0.000 1.021 159 V CA -0.296 61.916 62.300 -0.147 0.000 0.847 159 V CB 1.356 33.108 31.823 -0.118 0.000 0.990 159 V HN 0.462 nan 8.190 nan 0.000 0.444 160 Q N 3.350 123.066 119.800 -0.140 0.000 2.402 160 Q HA 0.150 4.498 4.340 0.013 0.000 0.206 160 Q C -0.389 175.608 176.000 -0.004 0.000 0.919 160 Q CA 0.663 56.415 55.803 -0.085 0.000 0.923 160 Q CB 0.810 29.479 28.738 -0.116 0.000 1.048 160 Q HN 0.737 nan 8.270 nan 0.000 0.515 161 Y N -0.310 119.858 120.300 -0.219 0.000 2.482 161 Y HA 0.347 4.905 4.550 0.014 0.000 0.334 161 Y C -1.605 174.226 175.900 -0.115 0.000 1.091 161 Y CA -0.962 57.044 58.100 -0.156 0.000 1.027 161 Y CB 1.990 40.305 38.460 -0.242 0.000 1.306 161 Y HN -0.284 nan 8.280 nan 0.000 0.446 162 S N 5.090 120.418 115.700 -0.620 0.000 2.532 162 S HA 0.500 4.978 4.470 0.013 0.000 0.299 162 S C -1.512 172.865 174.600 -0.371 0.000 1.105 162 S CA -0.846 57.127 58.200 -0.379 0.000 1.018 162 S CB 1.735 64.842 63.200 -0.156 0.000 1.021 162 S HN 0.623 nan 8.310 nan 0.000 0.483 163 E N 3.044 123.314 120.200 0.117 0.000 2.274 163 E HA 0.470 4.828 4.350 0.013 0.000 0.269 163 E C -1.621 175.190 176.600 0.352 0.000 0.891 163 E CA -0.463 56.084 56.400 0.245 0.000 0.784 163 E CB 1.010 30.929 29.700 0.365 0.000 1.225 163 E HN 0.573 nan 8.360 nan 0.000 0.412 164 I N 3.937 124.635 120.570 0.214 0.000 2.389 164 I HA 0.261 4.439 4.170 0.013 0.000 0.288 164 I C -0.757 175.487 176.117 0.212 0.000 0.999 164 I CA -0.802 60.546 61.300 0.080 0.000 1.129 164 I CB 1.515 39.431 38.000 -0.140 0.000 1.288 164 I HN 0.380 nan 8.210 nan 0.000 0.444 165 D N 6.961 127.562 120.400 0.335 0.000 2.412 165 D HA 0.130 4.778 4.640 0.013 0.000 0.224 165 D C 1.191 177.754 176.300 0.438 0.000 1.093 165 D CA -0.226 53.984 54.000 0.351 0.000 0.850 165 D CB 2.493 43.458 40.800 0.275 0.000 1.046 165 D HN 0.203 nan 8.370 nan 0.000 0.507 166 V N 2.324 122.389 119.914 0.252 0.000 2.343 166 V HA -0.109 4.019 4.120 0.013 0.000 0.247 166 V C 1.046 177.487 176.094 0.579 0.000 1.051 166 V CA 1.149 63.661 62.300 0.353 0.000 1.036 166 V CB 0.001 31.787 31.823 -0.061 0.000 0.654 166 V HN 0.425 nan 8.190 nan 0.000 0.451 167 V N -0.823 119.286 119.914 0.326 0.000 3.023 167 V HA 0.461 4.589 4.120 0.013 0.000 0.294 167 V C -1.947 174.123 176.094 -0.040 0.000 1.324 167 V CA -0.635 61.708 62.300 0.072 0.000 0.979 167 V CB 2.489 34.336 31.823 0.039 0.000 1.093 167 V HN 0.442 nan 8.190 nan 0.000 0.434 168 E N 5.385 125.478 120.200 -0.178 0.000 2.255 168 E HA 0.539 4.897 4.350 0.013 0.000 0.256 168 E C -1.213 175.285 176.600 -0.170 0.000 0.887 168 E CA -0.439 55.880 56.400 -0.135 0.000 0.782 168 E CB 1.999 31.634 29.700 -0.109 0.000 1.214 168 E HN 0.586 nan 8.360 nan 0.000 0.417 169 L N 1.605 122.736 121.223 -0.154 0.000 2.399 169 L HA 0.318 4.666 4.340 0.013 0.000 0.265 169 L C 0.711 177.526 176.870 -0.092 0.000 1.089 169 L CA -0.519 54.232 54.840 -0.148 0.000 0.802 169 L CB 1.024 42.986 42.059 -0.162 0.000 1.180 169 L HN 0.770 nan 8.230 nan 0.000 0.454 170 T N -1.481 113.003 114.554 -0.117 0.000 3.558 170 T HA -0.277 4.081 4.350 0.013 0.000 0.391 170 T C 0.404 175.205 174.700 0.169 0.000 0.766 170 T CA 1.510 63.580 62.100 -0.050 0.000 1.951 170 T CB -1.628 67.214 68.868 -0.043 0.000 1.743 170 T HN 0.903 nan 8.240 nan 0.000 0.688 171 Q N -1.846 118.008 119.800 0.090 0.000 2.149 171 Q HA 0.390 4.738 4.340 0.013 0.000 0.221 171 Q C 0.443 176.494 176.000 0.085 0.000 0.807 171 Q CA -0.906 54.948 55.803 0.085 0.000 1.000 171 Q CB 0.784 29.534 28.738 0.021 0.000 1.157 171 Q HN 0.344 nan 8.270 nan 0.000 0.487 172 K N 0.744 121.218 120.400 0.123 0.000 2.354 172 K HA 0.287 4.615 4.320 0.013 0.000 0.238 172 K C 1.047 177.758 176.600 0.184 0.000 1.068 172 K CA 0.189 56.531 56.287 0.092 0.000 0.925 172 K CB 1.136 33.661 32.500 0.042 0.000 1.286 172 K HN 0.092 nan 8.250 nan 0.000 0.500 173 S N -0.314 115.459 115.700 0.122 0.000 2.382 173 S HA -0.053 4.425 4.470 0.013 0.000 0.228 173 S C 0.870 175.628 174.600 0.264 0.000 1.027 173 S CA 0.658 58.941 58.200 0.139 0.000 0.991 173 S CB -0.105 63.133 63.200 0.065 0.000 0.823 173 S HN 0.555 nan 8.310 nan 0.000 0.469 174 A N 0.907 123.832 122.820 0.175 0.000 2.317 174 A HA 0.736 5.064 4.320 0.013 0.000 0.327 174 A C 0.917 178.399 177.584 -0.170 0.000 1.178 174 A CA -0.371 51.717 52.037 0.086 0.000 0.817 174 A CB 1.445 20.460 19.000 0.026 0.000 1.189 174 A HN 0.377 nan 8.150 nan 0.000 0.489 175 V N 3.018 122.619 119.914 -0.521 0.000 2.568 175 V HA -0.179 3.949 4.120 0.013 0.000 0.253 175 V C 2.079 177.825 176.094 -0.580 0.000 1.072 175 V CA 2.225 63.889 62.300 -1.060 0.000 1.084 175 V CB -0.634 30.597 31.823 -0.986 0.000 0.676 175 V HN 0.897 nan 8.190 nan 0.000 0.469 176 R N -0.150 120.090 120.500 -0.433 0.000 2.310 176 R HA 0.085 4.433 4.340 0.013 0.000 0.202 176 R C 0.480 176.485 176.300 -0.492 0.000 0.933 176 R CA -0.062 55.731 56.100 -0.512 0.000 1.054 176 R CB 0.096 29.995 30.300 -0.668 0.000 0.985 176 R HN 0.424 nan 8.270 nan 0.000 0.489 177 E N 1.973 121.990 120.200 -0.304 0.000 2.194 177 E HA 0.055 4.413 4.350 0.013 0.000 0.284 177 E C -0.807 175.715 176.600 -0.131 0.000 1.035 177 E CA -0.322 55.975 56.400 -0.172 0.000 0.836 177 E CB 0.808 30.472 29.700 -0.059 0.000 1.070 177 E HN 0.096 nan 8.360 nan 0.000 0.401 178 S N 3.337 118.998 115.700 -0.066 0.000 2.578 178 S HA 0.611 5.089 4.470 0.013 0.000 0.301 178 S C -0.682 173.836 174.600 -0.137 0.000 1.091 178 S CA -1.091 57.061 58.200 -0.080 0.000 1.032 178 S CB 1.495 64.725 63.200 0.051 0.000 1.064 178 S HN 0.396 nan 8.310 nan 0.000 0.508 179 D N 1.013 121.216 120.400 -0.328 0.000 2.350 179 D HA 0.353 5.001 4.640 0.013 0.000 0.245 179 D C -0.779 175.114 176.300 -0.679 0.000 1.036 179 D CA -0.364 53.458 54.000 -0.297 0.000 0.848 179 D CB 1.097 41.851 40.800 -0.076 0.000 1.307 179 D HN 0.665 nan 8.370 nan 0.000 0.469 180 H N 1.568 120.487 119.070 -0.252 0.000 2.607 180 H HA 0.252 4.816 4.556 0.014 0.000 0.248 180 H C -0.774 174.128 175.328 -0.711 0.000 1.355 180 H CA -0.473 55.264 56.048 -0.520 0.000 1.524 180 H CB 0.949 30.174 29.762 -0.896 0.000 1.563 180 H HN 0.267 nan 8.280 nan 0.000 0.509 181 D N 1.508 121.814 120.400 -0.156 0.000 2.569 181 D HA 0.550 5.198 4.640 0.013 0.000 0.266 181 D C 0.421 176.788 176.300 0.113 0.000 1.164 181 D CA -0.570 53.391 54.000 -0.064 0.000 1.071 181 D CB 2.139 42.961 40.800 0.037 0.000 1.183 181 D HN 0.228 nan 8.370 nan 0.000 0.613 182 L N -0.078 121.163 121.223 0.030 0.000 2.422 182 L HA 0.430 4.778 4.340 0.013 0.000 0.264 182 L C -1.097 175.895 176.870 0.204 0.000 0.984 182 L CA -0.718 54.156 54.840 0.056 0.000 0.819 182 L CB 2.102 43.899 42.059 -0.438 0.000 1.330 182 L HN 0.291 nan 8.230 nan 0.000 0.410 183 H N 1.920 121.302 119.070 0.521 0.000 2.768 183 H HA 0.695 5.260 4.556 0.014 0.000 0.371 183 H C -0.962 174.748 175.328 0.637 0.000 1.151 183 H CA -0.870 55.549 56.048 0.618 0.000 1.165 183 H CB 1.968 32.135 29.762 0.676 0.000 1.722 183 H HN 0.627 nan 8.280 nan 0.000 0.543 184 N N 1.313 120.333 118.700 0.534 0.000 3.185 184 N HA 0.251 4.999 4.740 0.013 0.000 0.238 184 N C -1.682 173.670 175.510 -0.264 0.000 1.451 184 N CA -0.587 52.518 53.050 0.092 0.000 0.888 184 N CB 1.610 39.998 38.487 -0.163 0.000 1.413 184 N HN 0.467 nan 8.380 nan 0.000 0.511 185 I N 0.886 121.197 120.570 -0.432 0.000 2.447 185 I HA 0.435 4.613 4.170 0.013 0.000 0.287 185 I C -0.768 175.078 176.117 -0.452 0.000 1.023 185 I CA -1.051 59.894 61.300 -0.593 0.000 1.083 185 I CB 1.984 39.553 38.000 -0.719 0.000 1.245 185 I HN 0.393 nan 8.210 nan 0.000 0.434 186 V N 7.423 127.054 119.914 -0.472 0.000 2.789 186 V HA 0.469 4.597 4.120 0.013 0.000 0.311 186 V C -0.541 175.372 176.094 -0.301 0.000 1.073 186 V CA -0.548 61.477 62.300 -0.458 0.000 0.921 186 V CB 2.678 34.005 31.823 -0.827 0.000 1.009 186 V HN 0.358 nan 8.190 nan 0.000 0.426 187 V N 6.899 126.689 119.914 -0.206 0.000 2.439 187 V HA 0.346 4.474 4.120 0.013 0.000 0.271 187 V C 0.230 176.263 176.094 -0.103 0.000 1.040 187 V CA -0.014 62.209 62.300 -0.128 0.000 1.002 187 V CB 0.584 32.355 31.823 -0.087 0.000 1.000 187 V HN 0.817 nan 8.190 nan 0.000 0.477 188 K N 4.483 124.836 120.400 -0.077 0.000 2.413 188 K HA 0.416 4.744 4.320 0.013 0.000 0.257 188 K C 0.018 176.611 176.600 -0.011 0.000 0.946 188 K CA -0.781 55.482 56.287 -0.040 0.000 0.823 188 K CB 1.201 33.680 32.500 -0.034 0.000 1.109 188 K HN 0.635 nan 8.250 nan 0.000 0.427 189 N N 1.758 120.458 118.700 -0.000 0.000 2.727 189 N HA -0.208 4.540 4.740 0.013 0.000 0.249 189 N C 0.560 176.071 175.510 0.002 0.000 1.048 189 N CA 1.371 54.426 53.050 0.008 0.000 0.714 189 N CB -1.102 37.396 38.487 0.019 0.000 0.959 189 N HN 1.161 nan 8.380 nan 0.000 0.544 190 G N -1.766 107.029 108.800 -0.008 0.000 2.168 190 G HA2 -0.355 3.613 3.960 0.013 0.000 0.263 190 G HA3 -0.355 3.613 3.960 0.013 0.000 0.263 190 G C -0.127 174.765 174.900 -0.013 0.000 0.977 190 G CA 1.012 46.105 45.100 -0.011 0.000 0.659 190 G HN 0.778 nan 8.290 nan 0.000 0.533 191 K N 0.381 120.772 120.400 -0.015 0.000 2.376 191 K HA 0.672 5.000 4.320 0.013 0.000 0.257 191 K C -2.894 173.686 176.600 -0.034 0.000 0.939 191 K CA -1.732 54.548 56.287 -0.012 0.000 0.809 191 K CB 1.896 34.402 32.500 0.010 0.000 1.121 191 K HN 0.056 nan 8.250 nan 0.000 0.425 192 P HA 0.168 nan 4.420 nan 0.000 0.266 192 P C -0.935 176.324 177.300 -0.069 0.000 1.215 192 P CA 0.290 63.337 63.100 -0.088 0.000 0.763 192 P CB 0.654 32.305 31.700 -0.082 0.000 0.806 193 T N 3.650 118.130 114.554 -0.123 0.000 2.807 193 T HA 0.299 4.657 4.350 0.013 0.000 0.279 193 T C -0.349 174.289 174.700 -0.103 0.000 0.993 193 T CA -0.320 61.746 62.100 -0.055 0.000 0.970 193 T CB 0.606 69.438 68.868 -0.059 0.000 0.950 193 T HN 0.258 nan 8.240 nan 0.000 0.441 197 P HA -0.191 nan 4.420 nan 0.000 0.216 197 P C 1.062 178.319 177.300 -0.072 0.000 1.150 197 P CA 2.055 65.124 63.100 -0.052 0.000 0.837 197 P CB 0.106 31.724 31.700 -0.137 0.000 0.786 198 G N -0.440 108.293 108.800 -0.111 0.000 2.421 198 G HA2 -0.141 3.827 3.960 0.013 0.000 0.217 198 G HA3 -0.141 3.827 3.960 0.013 0.000 0.217 198 G C 1.673 176.543 174.900 -0.050 0.000 1.143 198 G CA 0.596 45.622 45.100 -0.123 0.000 0.784 198 G HN 0.253 nan 8.290 nan 0.000 0.541 199 S N -0.311 115.411 115.700 0.036 0.000 2.458 199 S HA 0.241 4.719 4.470 0.013 0.000 0.223 199 S C 0.178 174.567 174.600 -0.352 0.000 1.019 199 S CA 0.154 58.305 58.200 -0.083 0.000 0.937 199 S CB 0.060 63.319 63.200 0.098 0.000 0.788 199 S HN 0.246 nan 8.310 nan 0.000 0.511 200 F N 1.430 121.426 119.950 0.077 0.000 2.564 200 F HA 0.356 4.891 4.527 0.013 0.000 0.329 200 F C -1.937 173.926 175.800 0.104 0.000 1.458 200 F CA -2.254 55.810 58.000 0.107 0.000 1.117 200 F CB 1.140 40.234 39.000 0.157 0.000 1.383 200 F HN -0.027 nan 8.300 nan 0.000 0.571 201 P HA -0.269 nan 4.420 nan 0.000 0.216 201 P C 1.564 178.964 177.300 0.167 0.000 1.150 201 P CA 1.533 64.734 63.100 0.169 0.000 0.837 201 P CB 0.384 32.151 31.700 0.113 0.000 0.786 202 Q N 0.310 120.202 119.800 0.154 0.000 2.124 202 Q HA -0.126 4.222 4.340 0.013 0.000 0.202 202 Q C 1.873 177.964 176.000 0.152 0.000 0.977 202 Q CA 2.689 58.571 55.803 0.132 0.000 0.850 202 Q CB -0.354 28.460 28.738 0.127 0.000 0.901 202 Q HN 0.335 nan 8.270 nan 0.000 0.429 203 T N -3.468 111.224 114.554 0.228 0.000 3.015 203 T HA 0.160 4.518 4.350 0.013 0.000 0.250 203 T C 0.870 175.710 174.700 0.234 0.000 1.057 203 T CA 0.566 62.822 62.100 0.259 0.000 1.066 203 T CB 0.108 69.198 68.868 0.370 0.000 0.959 203 T HN 0.179 nan 8.240 nan 0.000 0.488 204 N N 0.186 119.019 118.700 0.220 0.000 2.171 204 N HA 0.215 4.963 4.740 0.013 0.000 0.212 204 N C -0.612 174.930 175.510 0.053 0.000 1.184 204 N CA -0.186 52.947 53.050 0.138 0.000 0.888 204 N CB 0.506 39.125 38.487 0.220 0.000 1.038 204 N HN 0.522 nan 8.380 nan 0.000 0.517 205 H N 0.267 119.291 119.070 -0.076 0.000 2.600 205 H HA 0.525 5.089 4.556 0.013 0.000 0.357 205 H C -1.307 173.902 175.328 -0.198 0.000 1.106 205 H CA -0.810 55.152 56.048 -0.143 0.000 1.193 205 H CB 0.662 30.375 29.762 -0.080 0.000 1.594 205 H HN -0.121 nan 8.280 nan 0.000 0.526 206 N N 3.297 121.496 118.700 -0.836 0.000 2.576 206 N HA 0.281 5.029 4.740 0.013 0.000 0.269 206 N C -0.666 174.393 175.510 -0.752 0.000 1.058 206 N CA -0.394 52.200 53.050 -0.760 0.000 0.860 206 N CB 2.033 40.071 38.487 -0.749 0.000 1.249 206 N HN 0.797 nan 8.380 nan 0.000 0.525 207 G N 0.892 109.237 108.800 -0.758 0.000 2.367 207 G HA2 0.467 4.435 3.960 0.013 0.000 0.314 207 G HA3 0.467 4.435 3.960 0.013 0.000 0.314 207 G C -1.444 173.493 174.900 0.062 0.000 1.130 207 G CA -0.051 44.914 45.100 -0.225 0.000 0.864 207 G HN 0.406 nan 8.290 nan 0.000 0.486 208 Y N 1.291 121.593 120.300 0.003 0.000 2.504 208 Y HA 0.413 4.971 4.550 0.013 0.000 0.344 208 Y C -0.907 175.003 175.900 0.016 0.000 1.023 208 Y CA -1.293 56.821 58.100 0.023 0.000 1.020 208 Y CB 1.889 40.390 38.460 0.070 0.000 1.282 208 Y HN 0.611 nan 8.280 nan 0.000 0.454 209 H N 7.361 126.061 119.070 -0.617 0.000 2.690 209 H HA 0.365 4.929 4.556 0.013 0.000 0.289 209 H C -0.917 173.811 175.328 -1.000 0.000 1.089 209 H CA -0.276 55.421 56.048 -0.586 0.000 1.299 209 H CB 0.381 29.918 29.762 -0.375 0.000 1.405 209 H HN 0.778 nan 8.280 nan 0.000 0.463 210 L N 7.776 128.367 121.223 -1.053 0.000 2.485 210 L HA 0.077 4.425 4.340 0.013 0.000 0.275 210 L C -1.193 175.166 176.870 -0.851 0.000 1.207 210 L CA -1.306 52.932 54.840 -1.003 0.000 0.855 210 L CB 0.675 42.101 42.059 -1.056 0.000 1.114 210 L HN 0.574 nan 8.230 nan 0.000 0.485 211 P HA 0.072 nan 4.420 nan 0.000 0.253 211 P C -0.829 176.438 177.300 -0.055 0.000 1.459 211 P CA 0.283 63.271 63.100 -0.185 0.000 0.908 211 P CB -0.195 31.529 31.700 0.039 0.000 1.470 212 F N -3.225 116.633 119.950 -0.154 0.000 2.773 212 F HA 0.539 5.074 4.527 0.013 0.000 0.314 212 F C -1.314 174.366 175.800 -0.201 0.000 1.160 212 F CA -1.780 56.132 58.000 -0.146 0.000 0.920 212 F CB 0.250 39.155 39.000 -0.160 0.000 1.323 212 F HN -0.392 nan 8.300 nan 0.000 0.457 213 D N 3.177 123.665 120.400 0.147 0.000 2.316 213 D HA 0.285 4.933 4.640 0.013 0.000 0.245 213 D C -1.675 174.740 176.300 0.192 0.000 1.171 213 D CA -2.216 51.803 54.000 0.030 0.000 0.856 213 D CB 1.782 42.591 40.800 0.014 0.000 1.090 213 D HN 0.377 nan 8.370 nan 0.000 0.476 214 P HA -0.066 nan 4.420 nan 0.000 0.231 214 P C 0.712 178.094 177.300 0.137 0.000 1.158 214 P CA 0.492 63.736 63.100 0.241 0.000 0.763 214 P CB 0.339 32.130 31.700 0.152 0.000 0.805 215 R N -0.867 119.655 120.500 0.038 0.000 2.297 215 R HA 0.095 4.443 4.340 0.013 0.000 0.197 215 R C 0.587 176.878 176.300 -0.015 0.000 0.943 215 R CA -0.021 56.068 56.100 -0.019 0.000 1.038 215 R CB -0.338 29.933 30.300 -0.047 0.000 0.957 215 R HN 0.127 nan 8.270 nan 0.000 0.484 216 N N 1.683 120.418 118.700 0.059 0.000 2.457 216 N HA 0.024 4.772 4.740 0.013 0.000 0.250 216 N C -1.085 174.456 175.510 0.051 0.000 0.982 216 N CA -0.073 53.008 53.050 0.052 0.000 0.941 216 N CB 0.457 38.996 38.487 0.087 0.000 1.120 216 N HN -0.011 nan 8.380 nan 0.000 0.505 217 D N 1.082 121.433 120.400 -0.082 0.000 5.377 217 D HA -0.250 4.398 4.640 0.013 0.000 0.315 217 D C -1.031 175.076 176.300 -0.321 0.000 2.498 217 D CA 0.605 54.519 54.000 -0.144 0.000 1.245 217 D CB -0.217 40.513 40.800 -0.117 0.000 1.150 217 D HN 0.279 nan 8.370 nan 0.000 1.307 218 F N 0.795 120.578 119.950 -0.277 0.000 2.379 218 F HA 0.479 5.014 4.527 0.013 0.000 0.332 218 F C 1.090 176.509 175.800 -0.635 0.000 1.096 218 F CA 0.016 57.858 58.000 -0.264 0.000 1.105 218 F CB 1.214 40.106 39.000 -0.181 0.000 1.189 218 F HN 0.127 nan 8.300 nan 0.000 0.515 219 H N -0.763 118.323 119.070 0.027 0.000 2.928 219 H HA 0.362 4.926 4.556 0.013 0.000 0.371 219 H C -0.752 174.445 175.328 -0.219 0.000 1.186 219 H CA -0.834 55.087 56.048 -0.213 0.000 1.134 219 H CB 2.170 31.681 29.762 -0.419 0.000 1.824 219 H HN 0.551 nan 8.280 nan 0.000 0.554 220 T N -0.348 114.095 114.554 -0.184 0.000 2.795 220 T HA 0.510 4.867 4.350 0.013 0.000 0.282 220 T C -0.800 173.765 174.700 -0.225 0.000 0.980 220 T CA -0.652 61.392 62.100 -0.095 0.000 1.012 220 T CB 0.269 69.176 68.868 0.065 0.000 0.936 220 T HN 0.315 nan 8.240 nan 0.000 0.457 221 Y N 1.504 121.986 120.300 0.304 0.000 2.331 221 Y HA 0.679 5.238 4.550 0.014 0.000 0.334 221 Y C 0.690 176.867 175.900 0.462 0.000 0.960 221 Y CA -0.678 57.670 58.100 0.413 0.000 1.130 221 Y CB 2.271 41.008 38.460 0.462 0.000 1.164 221 Y HN 1.179 nan 8.280 nan 0.000 0.458 222 G N 0.943 110.063 108.800 0.534 0.000 2.680 222 G HA2 0.682 4.650 3.960 0.013 0.000 0.290 222 G HA3 0.682 4.650 3.960 0.013 0.000 0.290 222 G C -2.015 173.077 174.900 0.319 0.000 1.355 222 G CA -1.031 44.276 45.100 0.346 0.000 0.903 222 G HN 0.521 nan 8.290 nan 0.000 0.474 223 V N 0.117 120.046 119.914 0.025 0.000 2.891 223 V HA 0.667 4.795 4.120 0.013 0.000 0.304 223 V C -1.666 174.475 176.094 0.078 0.000 1.171 223 V CA -1.036 61.259 62.300 -0.008 0.000 0.943 223 V CB 2.283 33.869 31.823 -0.394 0.000 1.037 223 V HN 0.821 nan 8.190 nan 0.000 0.427 224 N N 4.326 123.193 118.700 0.279 0.000 2.424 224 N HA 0.632 5.380 4.740 0.013 0.000 0.271 224 N C -1.276 174.358 175.510 0.206 0.000 0.985 224 N CA -0.205 53.096 53.050 0.419 0.000 0.921 224 N CB 1.831 40.650 38.487 0.553 0.000 1.149 224 N HN 0.460 nan 8.380 nan 0.000 0.492 225 V N 2.721 122.803 119.914 0.279 0.000 2.384 225 V HA 0.583 4.711 4.120 0.013 0.000 0.287 225 V C 0.450 176.734 176.094 0.317 0.000 1.020 225 V CA -0.641 61.794 62.300 0.225 0.000 0.850 225 V CB 1.009 32.984 31.823 0.253 0.000 0.987 225 V HN 0.863 nan 8.190 nan 0.000 0.436 226 T N 0.843 115.516 114.554 0.199 0.000 2.888 226 T HA 0.447 4.805 4.350 0.013 0.000 0.288 226 T C 0.795 175.437 174.700 -0.096 0.000 1.063 226 T CA -0.540 61.577 62.100 0.028 0.000 1.010 226 T CB 1.918 70.786 68.868 0.001 0.000 1.214 226 T HN 0.657 nan 8.240 nan 0.000 0.533 227 K N 0.025 120.138 120.400 -0.479 0.000 2.362 227 K HA -0.029 4.299 4.320 0.013 0.000 0.200 227 K C 0.581 177.263 176.600 0.136 0.000 1.046 227 K CA 1.315 57.484 56.287 -0.196 0.000 0.952 227 K CB -0.078 32.219 32.500 -0.339 0.000 0.753 227 K HN 0.488 nan 8.250 nan 0.000 0.466 228 D N 0.071 120.492 120.400 0.036 0.000 2.431 228 D HA 0.102 4.750 4.640 0.013 0.000 0.227 228 D C 0.132 176.479 176.300 0.078 0.000 1.030 228 D CA 0.508 54.551 54.000 0.071 0.000 0.897 228 D CB 0.551 41.367 40.800 0.027 0.000 1.058 228 D HN 0.051 nan 8.370 nan 0.000 0.500 229 K N 0.547 120.984 120.400 0.062 0.000 2.482 229 K HA 0.575 4.903 4.320 0.013 0.000 0.257 229 K C -0.714 175.897 176.600 0.018 0.000 0.969 229 K CA -0.607 55.713 56.287 0.055 0.000 0.842 229 K CB 2.949 35.483 32.500 0.056 0.000 1.359 229 K HN -0.129 nan 8.250 nan 0.000 0.441 230 I N 1.260 121.802 120.570 -0.047 0.000 2.478 230 I HA 0.262 4.440 4.170 0.013 0.000 0.287 230 I C -0.704 175.252 176.117 -0.269 0.000 1.042 230 I CA -0.564 60.569 61.300 -0.280 0.000 1.067 230 I CB 2.317 39.992 38.000 -0.542 0.000 1.233 230 I HN 0.341 nan 8.210 nan 0.000 0.431 231 T N 4.692 119.104 114.554 -0.236 0.000 2.841 231 T HA 0.401 4.759 4.350 0.013 0.000 0.285 231 T C -0.830 173.803 174.700 -0.112 0.000 0.991 231 T CA -0.505 61.553 62.100 -0.070 0.000 0.966 231 T CB 1.149 70.016 68.868 -0.002 0.000 0.962 231 T HN 0.346 nan 8.240 nan 0.000 0.438 232 W N 2.686 123.857 121.300 -0.216 0.000 2.512 232 W HA 0.539 5.207 4.660 0.013 0.000 0.335 232 W C -0.981 175.307 176.519 -0.384 0.000 1.088 232 W CA -0.701 56.558 57.345 -0.144 0.000 1.236 232 W CB 1.217 30.573 29.460 -0.173 0.000 1.307 232 W HN 0.592 nan 8.180 nan 0.000 0.567 233 Y N 0.182 120.605 120.300 0.205 0.000 2.512 233 Y HA 0.508 5.066 4.550 0.013 0.000 0.348 233 Y C -0.248 175.706 175.900 0.091 0.000 0.990 233 Y CA -1.201 56.963 58.100 0.106 0.000 1.033 233 Y CB 1.759 40.334 38.460 0.190 0.000 1.259 233 Y HN -0.067 nan 8.280 nan 0.000 0.461 234 V N 2.349 122.354 119.914 0.153 0.000 2.524 234 V HA 0.252 4.380 4.120 0.013 0.000 0.297 234 V C -0.933 175.251 176.094 0.152 0.000 1.035 234 V CA -1.217 61.151 62.300 0.113 0.000 0.867 234 V CB 1.452 33.347 31.823 0.121 0.000 1.004 234 V HN 0.895 nan 8.190 nan 0.000 0.426 235 D N 4.334 124.793 120.400 0.099 0.000 2.708 235 D HA -0.194 4.454 4.640 0.013 0.000 0.236 235 D C 1.371 177.752 176.300 0.135 0.000 1.146 235 D CA 2.107 56.175 54.000 0.113 0.000 0.662 235 D CB -1.010 39.889 40.800 0.165 0.000 1.059 235 D HN 1.443 nan 8.370 nan 0.000 0.428 236 G N -1.249 107.649 108.800 0.163 0.000 2.253 236 G HA2 -0.328 3.639 3.960 0.013 0.000 0.251 236 G HA3 -0.328 3.639 3.960 0.013 0.000 0.251 236 G C 0.106 175.151 174.900 0.242 0.000 0.998 236 G CA 0.393 45.594 45.100 0.168 0.000 0.621 236 G HN 0.401 nan 8.290 nan 0.000 0.524 237 E N 0.430 120.744 120.200 0.189 0.000 2.301 237 E HA 0.494 4.852 4.350 0.013 0.000 0.275 237 E C 0.646 177.241 176.600 -0.009 0.000 1.030 237 E CA -0.612 55.852 56.400 0.106 0.000 0.852 237 E CB 1.223 30.974 29.700 0.085 0.000 1.060 237 E HN 0.431 nan 8.360 nan 0.000 0.401 238 I N 2.709 123.208 120.570 -0.117 0.000 2.452 238 I HA -0.057 4.121 4.170 0.013 0.000 0.287 238 I C 1.392 177.308 176.117 -0.334 0.000 1.079 238 I CA -0.040 61.046 61.300 -0.357 0.000 1.387 238 I CB 0.522 38.334 38.000 -0.313 0.000 1.404 238 I HN 0.317 nan 8.210 nan 0.000 0.522 239 V N 2.720 122.359 119.914 -0.458 0.000 3.477 239 V HA 0.607 4.735 4.120 0.013 0.000 0.297 239 V C 0.490 176.327 176.094 -0.430 0.000 1.433 239 V CA 0.194 62.116 62.300 -0.629 0.000 1.052 239 V CB 0.166 31.228 31.823 -1.269 0.000 0.895 239 V HN 0.785 nan 8.190 nan 0.000 0.438 240 G N -0.189 108.463 108.800 -0.247 0.000 2.667 240 G HA2 0.597 4.565 3.960 0.013 0.000 0.294 240 G HA3 0.597 4.565 3.960 0.013 0.000 0.294 240 G C -1.933 173.084 174.900 0.195 0.000 1.467 240 G CA -0.302 44.715 45.100 -0.138 0.000 0.852 240 G HN 0.308 nan 8.290 nan 0.000 0.521 241 E N 0.374 120.681 120.200 0.179 0.000 2.347 241 E HA 0.533 4.891 4.350 0.013 0.000 0.285 241 E C -1.323 175.414 176.600 0.228 0.000 0.925 241 E CA -0.806 55.747 56.400 0.254 0.000 0.779 241 E CB 1.630 31.385 29.700 0.092 0.000 1.233 241 E HN 0.294 nan 8.360 nan 0.000 0.414 242 K N 2.289 122.861 120.400 0.286 0.000 2.509 242 K HA 0.376 4.704 4.320 0.013 0.000 0.266 242 K C -1.307 175.375 176.600 0.138 0.000 0.987 242 K CA -0.841 55.560 56.287 0.190 0.000 0.868 242 K CB 1.500 34.124 32.500 0.207 0.000 1.421 242 K HN 0.538 nan 8.250 nan 0.000 0.444 243 D N 1.480 121.960 120.400 0.133 0.000 2.302 243 D HA 0.034 4.682 4.640 0.013 0.000 0.248 243 D C 0.009 176.423 176.300 0.190 0.000 1.094 243 D CA -0.093 53.983 54.000 0.126 0.000 0.897 243 D CB 0.909 41.769 40.800 0.100 0.000 1.200 243 D HN 0.224 nan 8.370 nan 0.000 0.429 244 N N 2.880 121.687 118.700 0.179 0.000 2.739 244 N HA 0.042 4.790 4.740 0.013 0.000 0.266 244 N C 0.795 176.434 175.510 0.214 0.000 1.168 244 N CA -0.032 53.174 53.050 0.259 0.000 1.055 244 N CB -0.006 38.551 38.487 0.116 0.000 1.393 244 N HN 0.377 nan 8.380 nan 0.000 0.514 245 L N 1.817 123.116 121.223 0.127 0.000 2.168 245 L HA 0.044 4.392 4.340 0.013 0.000 0.203 245 L C 0.240 176.682 176.870 -0.714 0.000 1.078 245 L CA 0.753 55.331 54.840 -0.435 0.000 0.780 245 L CB -0.115 41.354 42.059 -0.983 0.000 0.939 245 L HN 0.389 nan 8.230 nan 0.000 0.451 246 Y N -2.764 117.116 120.300 -0.699 0.000 2.721 246 Y HA 0.235 4.793 4.550 0.013 0.000 0.251 246 Y C -0.076 175.067 175.900 -1.262 0.000 1.136 246 Y CA -1.204 56.293 58.100 -1.005 0.000 1.142 246 Y CB -0.013 37.699 38.460 -1.247 0.000 1.212 246 Y HN 0.109 nan 8.280 nan 0.000 0.565 247 W N 0.655 121.877 121.300 -0.130 0.000 1.602 247 W HA 0.319 4.986 4.660 0.013 0.000 0.294 247 W C -0.450 175.863 176.519 -0.344 0.000 0.838 247 W CA -0.417 56.815 57.345 -0.188 0.000 2.320 247 W CB -0.354 29.025 29.460 -0.134 0.000 2.318 247 W HN 0.445 nan 8.180 nan 0.000 0.467 248 H N -1.031 118.089 119.070 0.084 0.000 2.755 248 H HA 0.213 4.777 4.556 0.013 0.000 0.273 248 H C 1.053 176.345 175.328 -0.060 0.000 1.055 248 H CA -0.015 56.073 56.048 0.067 0.000 1.191 248 H CB 0.808 30.657 29.762 0.144 0.000 1.536 248 H HN -0.143 nan 8.280 nan 0.000 0.529 249 R N 1.164 121.670 120.500 0.011 0.000 2.707 249 R HA 0.118 4.466 4.340 0.013 0.000 0.270 249 R C 0.340 176.589 176.300 -0.084 0.000 1.083 249 R CA -0.414 55.663 56.100 -0.039 0.000 1.182 249 R CB 0.610 30.874 30.300 -0.060 0.000 1.084 249 R HN 0.190 nan 8.270 nan 0.000 0.528 253 L N 1.785 122.973 121.223 -0.058 0.000 2.410 253 L HA 0.550 4.898 4.340 0.013 0.000 0.273 253 L C -0.487 176.467 176.870 0.140 0.000 1.144 253 L CA 1.005 55.878 54.840 0.056 0.000 0.863 253 L CB 0.231 42.452 42.059 0.270 0.000 1.140 253 L HN 0.674 nan 8.230 nan 0.000 0.463 254 T N 5.888 120.430 114.554 -0.020 0.000 2.893 254 T HA 0.614 4.972 4.350 0.013 0.000 0.293 254 T C -0.700 174.099 174.700 0.165 0.000 1.027 254 T CA -0.527 61.535 62.100 -0.063 0.000 0.988 254 T CB 1.389 69.919 68.868 -0.563 0.000 1.043 254 T HN 0.392 nan 8.240 nan 0.000 0.461 255 L N 2.946 124.276 121.223 0.178 0.000 2.356 255 L HA 0.778 5.126 4.340 0.013 0.000 0.277 255 L C -0.119 176.860 176.870 0.181 0.000 0.996 255 L CA -0.484 54.493 54.840 0.229 0.000 0.822 255 L CB 1.735 43.803 42.059 0.015 0.000 1.256 255 L HN 0.911 nan 8.230 nan 0.000 0.413 256 S N 2.178 118.064 115.700 0.310 0.000 2.587 256 S HA 0.504 4.982 4.470 0.013 0.000 0.269 256 S C -1.329 173.424 174.600 0.256 0.000 1.154 256 S CA -0.929 57.423 58.200 0.253 0.000 0.824 256 S CB 2.109 65.512 63.200 0.338 0.000 1.118 256 S HN 0.577 nan 8.310 nan 0.000 0.462 257 Q N 0.440 120.390 119.800 0.249 0.000 2.325 257 Q HA 0.619 4.967 4.340 0.013 0.000 0.270 257 Q C -0.163 175.773 176.000 -0.106 0.000 1.020 257 Q CA -0.576 55.272 55.803 0.074 0.000 0.785 257 Q CB 1.428 30.178 28.738 0.020 0.000 1.259 257 Q HN 1.057 nan 8.270 nan 0.000 0.452 258 G N 2.262 110.889 108.800 -0.289 0.000 2.491 258 G HA2 0.526 4.494 3.960 0.013 0.000 0.327 258 G HA3 0.526 4.494 3.960 0.013 0.000 0.327 258 G C -1.422 172.921 174.900 -0.929 0.000 1.189 258 G CA -0.610 43.931 45.100 -0.932 0.000 0.956 258 G HN 0.546 nan 8.290 nan 0.000 0.491 259 L N 0.060 120.455 121.223 -1.381 0.000 2.357 259 L HA 0.708 5.056 4.340 0.013 0.000 0.273 259 L C 0.206 176.790 176.870 -0.477 0.000 1.080 259 L CA -0.480 53.965 54.840 -0.658 0.000 0.803 259 L CB 1.121 42.932 42.059 -0.413 0.000 1.174 259 L HN 0.467 nan 8.230 nan 0.000 0.443 260 R N 2.163 122.507 120.500 -0.259 0.000 2.846 260 R HA 0.657 5.005 4.340 0.013 0.000 0.263 260 R C -1.056 175.182 176.300 -0.103 0.000 1.080 260 R CA -0.688 55.300 56.100 -0.186 0.000 0.961 260 R CB 0.863 31.099 30.300 -0.107 0.000 1.231 260 R HN 0.725 nan 8.270 nan 0.000 0.465 261 A N 2.351 125.133 122.820 -0.063 0.000 2.520 261 A HA 0.180 4.508 4.320 0.013 0.000 0.235 261 A C -1.494 175.931 177.584 -0.265 0.000 1.065 261 A CA -0.449 51.521 52.037 -0.111 0.000 0.764 261 A CB -0.297 18.671 19.000 -0.053 0.000 1.002 261 A HN 0.425 nan 8.150 nan 0.000 0.502 262 P HA 0.001 nan 4.420 nan 0.000 0.255 262 P C 0.043 177.100 177.300 -0.405 0.000 1.357 262 P CA 0.770 63.638 63.100 -0.386 0.000 0.839 262 P CB -0.017 31.458 31.700 -0.375 0.000 1.356 263 H N -0.540 118.507 119.070 -0.039 0.000 2.549 263 H HA 0.211 4.775 4.556 0.014 0.000 0.279 263 H C 0.889 176.245 175.328 0.047 0.000 1.018 263 H CA 0.482 56.515 56.048 -0.025 0.000 1.175 263 H CB 0.431 30.063 29.762 -0.217 0.000 1.485 263 H HN 0.248 nan 8.280 nan 0.000 0.543 264 T N -1.624 113.008 114.554 0.131 0.000 2.864 264 T HA 0.536 4.894 4.350 0.013 0.000 0.299 264 T C -0.638 174.237 174.700 0.292 0.000 1.166 264 T CA -1.031 61.209 62.100 0.234 0.000 1.007 264 T CB 3.450 72.423 68.868 0.175 0.000 1.219 264 T HN -0.111 nan 8.240 nan 0.000 0.506 265 Q N 0.284 120.336 119.800 0.421 0.000 2.451 265 Q HA 0.397 4.745 4.340 0.013 0.000 0.281 265 Q C -1.710 174.623 176.000 0.556 0.000 1.099 265 Q CA -0.594 55.435 55.803 0.378 0.000 0.806 265 Q CB 2.953 31.841 28.738 0.249 0.000 1.419 265 Q HN 0.903 nan 8.270 nan 0.000 0.427 266 W N 3.434 124.860 121.300 0.211 0.000 2.619 266 W HA 0.527 5.195 4.660 0.014 0.000 0.327 266 W C -1.351 175.190 176.519 0.036 0.000 1.027 266 W CA -0.527 56.873 57.345 0.093 0.000 1.233 266 W CB 1.135 30.570 29.460 -0.040 0.000 1.370 266 W HN 0.662 nan 8.180 nan 0.000 0.453 267 K N 3.663 123.754 120.400 -0.515 0.000 2.587 267 K HA 0.459 4.787 4.320 0.013 0.000 0.276 267 K C -0.383 175.924 176.600 -0.488 0.000 0.956 267 K CA -0.618 55.417 56.287 -0.420 0.000 0.857 267 K CB 0.890 33.240 32.500 -0.250 0.000 1.431 267 K HN 0.376 nan 8.250 nan 0.000 0.420 268 c N 1.335 119.718 118.600 -0.362 0.000 4.235 268 c HA -0.134 4.444 4.570 0.013 0.000 0.301 268 c C 0.170 173.997 174.090 -0.439 0.000 1.409 268 c CA 0.538 56.694 56.329 -0.287 0.000 2.024 268 c CB -3.077 39.325 42.510 -0.180 0.000 1.286 268 c HN 1.081 nan 8.230 nan 0.000 0.746 269 N N -0.492 117.802 118.700 -0.676 0.000 2.725 269 N HA -0.221 4.527 4.740 0.013 0.000 0.249 269 N C -0.059 174.742 175.510 -1.182 0.000 1.103 269 N CA 2.077 54.638 53.050 -0.816 0.000 0.707 269 N CB -0.703 37.497 38.487 -0.478 0.000 1.043 269 N HN 1.117 nan 8.380 nan 0.000 0.553 270 Q N -2.269 116.559 119.800 -1.621 0.000 2.687 270 Q HA 0.594 4.941 4.340 0.013 0.000 0.295 270 Q C -1.416 174.116 176.000 -0.780 0.000 0.920 270 Q CA -0.922 54.255 55.803 -1.044 0.000 0.766 270 Q CB 0.604 29.018 28.738 -0.540 0.000 1.467 270 Q HN -0.101 nan 8.270 nan 0.000 0.415 271 F N 0.539 120.432 119.950 -0.095 0.000 2.371 271 F HA 0.584 5.119 4.527 0.012 0.000 0.329 271 F C -0.525 175.293 175.800 0.030 0.000 1.107 271 F CA -0.039 58.066 58.000 0.175 0.000 1.137 271 F CB 0.865 40.044 39.000 0.299 0.000 1.214 271 F HN 0.432 nan 8.300 nan 0.000 0.536 272 Y N 1.333 121.875 120.300 0.405 0.000 2.553 272 Y HA 0.408 4.966 4.550 0.014 0.000 0.347 272 Y C -2.341 173.716 175.900 0.261 0.000 1.019 272 Y CA -2.447 55.825 58.100 0.287 0.000 1.032 272 Y CB 2.065 40.641 38.460 0.192 0.000 1.284 272 Y HN 0.304 nan 8.280 nan 0.000 0.466 273 P HA 0.147 nan 4.420 nan 0.000 0.274 273 P C -0.554 176.913 177.300 0.278 0.000 1.231 273 P CA -0.187 63.108 63.100 0.325 0.000 0.790 273 P CB 1.608 33.527 31.700 0.365 0.000 0.951 274 S N 0.840 116.675 115.700 0.226 0.000 2.690 274 S HA 0.563 5.041 4.470 0.013 0.000 0.285 274 S C 1.226 175.865 174.600 0.066 0.000 1.135 274 S CA -0.170 58.112 58.200 0.136 0.000 1.020 274 S CB 0.510 63.772 63.200 0.104 0.000 1.159 274 S HN 0.447 nan 8.310 nan 0.000 0.534 275 A N 0.255 123.083 122.820 0.013 0.000 2.218 275 A HA 0.225 4.553 4.320 0.013 0.000 0.209 275 A C 0.936 178.481 177.584 -0.065 0.000 1.168 275 A CA 0.047 52.052 52.037 -0.053 0.000 0.804 275 A CB -0.829 18.146 19.000 -0.041 0.000 0.834 275 A HN 0.725 nan 8.150 nan 0.000 0.482 276 N N 1.632 120.337 118.700 0.009 0.000 2.469 276 N HA 0.097 4.845 4.740 0.013 0.000 0.239 276 N C -0.266 175.369 175.510 0.208 0.000 1.053 276 N CA -0.004 53.090 53.050 0.074 0.000 0.937 276 N CB 0.410 38.929 38.487 0.054 0.000 1.163 276 N HN 0.472 nan 8.380 nan 0.000 0.509 277 K N 1.282 121.700 120.400 0.030 0.000 3.045 277 K HA 0.162 4.490 4.320 0.013 0.000 0.211 277 K C 0.055 176.626 176.600 -0.049 0.000 1.141 277 K CA -0.690 55.566 56.287 -0.052 0.000 1.036 277 K CB 0.137 32.337 32.500 -0.501 0.000 0.851 277 K HN 0.161 nan 8.250 nan 0.000 0.462 278 S N 0.433 116.212 115.700 0.132 0.000 2.572 278 S HA 0.255 4.733 4.470 0.013 0.000 0.279 278 S C 1.084 175.753 174.600 0.115 0.000 1.341 278 S CA 0.055 58.331 58.200 0.126 0.000 1.043 278 S CB 0.920 64.254 63.200 0.223 0.000 0.887 278 S HN 0.539 nan 8.310 nan 0.000 0.516 279 A N 3.691 126.565 122.820 0.090 0.000 2.195 279 A HA 0.250 4.578 4.320 0.013 0.000 0.210 279 A C 0.583 178.337 177.584 0.282 0.000 1.165 279 A CA -0.044 52.068 52.037 0.125 0.000 0.806 279 A CB -0.245 18.777 19.000 0.036 0.000 0.847 279 A HN 0.884 nan 8.150 nan 0.000 0.482 280 E N -0.510 119.832 120.200 0.237 0.000 2.415 280 E HA 0.357 4.715 4.350 0.013 0.000 0.263 280 E C 0.995 177.721 176.600 0.210 0.000 0.995 280 E CA 0.495 57.004 56.400 0.181 0.000 0.915 280 E CB 0.231 30.003 29.700 0.120 0.000 0.951 280 E HN 0.557 nan 8.360 nan 0.000 0.449 281 G N 2.651 111.484 108.800 0.054 0.000 2.175 281 G HA2 -0.275 3.693 3.960 0.013 0.000 0.244 281 G HA3 -0.275 3.693 3.960 0.013 0.000 0.244 281 G C -0.245 174.390 174.900 -0.442 0.000 0.982 281 G CA -0.331 44.663 45.100 -0.176 0.000 0.641 281 G HN 0.414 nan 8.290 nan 0.000 0.527 282 F N 1.797 121.769 119.950 0.037 0.000 2.546 282 F HA 0.651 5.187 4.527 0.015 0.000 0.320 282 F C -1.513 174.301 175.800 0.024 0.000 1.076 282 F CA -2.137 55.885 58.000 0.037 0.000 0.928 282 F CB 1.808 40.854 39.000 0.078 0.000 1.189 282 F HN -0.087 nan 8.300 nan 0.000 0.465 283 P HA 0.225 nan 4.420 nan 0.000 0.274 283 P C -0.839 176.474 177.300 0.021 0.000 1.237 283 P CA -0.191 63.017 63.100 0.181 0.000 0.793 283 P CB 1.677 33.447 31.700 0.116 0.000 0.977 284 T N -0.111 114.436 114.554 -0.012 0.000 2.912 284 T HA 0.552 4.910 4.350 0.013 0.000 0.299 284 T C -0.855 173.819 174.700 -0.045 0.000 1.052 284 T CA -0.253 61.780 62.100 -0.111 0.000 0.996 284 T CB 0.799 69.491 68.868 -0.294 0.000 1.070 284 T HN 0.456 nan 8.240 nan 0.000 0.465 288 V N 2.641 122.580 119.914 0.042 0.000 2.376 288 V HA 0.205 4.333 4.120 0.013 0.000 0.287 288 V C 0.319 176.450 176.094 0.061 0.000 1.015 288 V CA -0.590 61.722 62.300 0.020 0.000 0.834 288 V CB 1.565 33.273 31.823 -0.191 0.000 1.001 288 V HN 0.815 nan 8.190 nan 0.000 0.428 289 D N 3.475 123.875 120.400 0.000 0.000 2.149 289 D HA -0.033 4.615 4.640 0.013 0.000 0.201 289 D C 0.118 176.529 176.300 0.185 0.000 0.972 289 D CA 1.701 55.622 54.000 -0.131 0.000 0.835 289 D CB 0.310 40.791 40.800 -0.532 0.000 0.966 289 D HN 0.665 nan 8.370 nan 0.000 0.476 290 Y N -3.212 117.200 120.300 0.186 0.000 2.732 290 Y HA 0.497 5.055 4.550 0.013 0.000 0.342 290 Y C -1.791 174.158 175.900 0.081 0.000 1.203 290 Y CA -1.642 56.532 58.100 0.123 0.000 1.092 290 Y CB 0.771 39.222 38.460 -0.015 0.000 1.345 290 Y HN -0.231 nan 8.280 nan 0.000 0.458 291 V N 2.713 122.807 119.914 0.299 0.000 2.686 291 V HA 0.802 4.930 4.120 0.013 0.000 0.306 291 V C -1.434 174.745 176.094 0.141 0.000 1.065 291 V CA -0.694 61.731 62.300 0.208 0.000 0.894 291 V CB 1.855 33.798 31.823 0.199 0.000 1.004 291 V HN 0.904 nan 8.190 nan 0.000 0.424 292 R N 3.707 124.263 120.500 0.093 0.000 2.575 292 R HA 0.754 5.101 4.340 0.013 0.000 0.293 292 R C -1.173 174.911 176.300 -0.360 0.000 0.983 292 R CA -0.572 55.324 56.100 -0.339 0.000 0.887 292 R CB 2.544 32.440 30.300 -0.673 0.000 1.184 292 R HN 0.720 nan 8.270 nan 0.000 0.445 293 T N 2.273 116.521 114.554 -0.511 0.000 2.848 293 T HA 0.495 4.853 4.350 0.013 0.000 0.285 293 T C -0.998 173.478 174.700 -0.373 0.000 0.995 293 T CA -0.697 61.193 62.100 -0.350 0.000 0.970 293 T CB 1.016 69.739 68.868 -0.241 0.000 0.976 293 T HN 0.271 nan 8.240 nan 0.000 0.441 294 W N 1.568 122.849 121.300 -0.032 0.000 2.864 294 W HA 0.682 5.351 4.660 0.014 0.000 0.343 294 W C -1.112 175.549 176.519 0.238 0.000 1.109 294 W CA -0.859 56.577 57.345 0.153 0.000 1.192 294 W CB 1.927 31.564 29.460 0.295 0.000 1.426 294 W HN 0.266 nan 8.180 nan 0.000 0.529 295 V N 2.039 122.238 119.914 0.474 0.000 2.531 295 V HA 0.209 4.337 4.120 0.013 0.000 0.301 295 V C 0.148 176.258 176.094 0.027 0.000 1.034 295 V CA -1.181 61.261 62.300 0.237 0.000 0.865 295 V CB 1.765 33.649 31.823 0.103 0.000 0.995 295 V HN 0.393 nan 8.190 nan 0.000 0.424 296 K N 3.318 123.427 120.400 -0.483 0.000 2.326 296 K HA 0.473 4.801 4.320 0.013 0.000 0.275 296 K C -0.324 175.957 176.600 -0.532 0.000 1.018 296 K CA -0.241 55.368 56.287 -1.130 0.000 0.962 296 K CB 1.148 32.590 32.500 -1.763 0.000 0.953 296 K HN 0.483 nan 8.250 nan 0.000 0.475 297 V N 0.000 119.639 119.914 -0.458 0.000 2.409 297 V HA 0.000 4.128 4.120 0.013 0.000 0.244 297 V CA 0.000 62.155 62.300 -0.242 0.000 1.235 297 V CB 0.000 31.732 31.823 -0.151 0.000 1.184 297 V HN 0.000 nan 8.190 nan 0.000 0.556