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 1hyl_1_B DATA FIRST_RESID 16 DATA SEQUENCE IINGYEAYTG LFPYQAGLDI TQRRVWcGGS LIDNKWILTA AHcHDAVSVV DATA SEQUENCE VYLGSAVQYE GXXXEAVVNS ERIISHSMFN PDTYLNDVAL IKIPXHVEYT DATA SEQUENCE DNIQPIRLPE ELNNKFENIW ATVSGWGQSN TDXXXXTVIL QYTYNLVIDN DATA SEQUENCE DRcAEYPPGI IVESTIcGDT DGKSPcFGDS GGPFVLSDXX KNLLIGVVSF DATA SEQUENCE VGAGcESGKP VGFSRVTSYM DWIQQNTGIK F 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.046 176.117 -0.118 0.000 1.063 16 I CA 0.000 61.230 61.300 -0.117 0.000 1.566 16 I CB 0.000 37.916 38.000 -0.141 0.000 1.214 17 I N 6.290 126.788 120.570 -0.120 0.000 2.352 17 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 17 I C 0.827 176.862 176.117 -0.137 0.000 1.036 17 I CA 0.109 61.344 61.300 -0.107 0.000 1.336 17 I CB 0.425 38.370 38.000 -0.092 0.000 1.407 17 I HN 0.623 nan 8.210 nan 0.000 0.497 18 N N 3.829 122.439 118.700 -0.150 0.000 2.780 18 N HA -0.133 4.607 4.740 -0.000 0.000 0.248 18 N C 0.323 175.626 175.510 -0.345 0.000 1.102 18 N CA 0.969 53.900 53.050 -0.199 0.000 0.697 18 N CB -1.067 37.326 38.487 -0.155 0.000 1.028 18 N HN 0.903 nan 8.380 nan 0.000 0.554 19 G N -1.313 107.268 108.800 -0.365 0.000 2.557 19 G HA2 0.605 4.565 3.960 -0.000 0.000 0.302 19 G HA3 0.605 4.565 3.960 -0.000 0.000 0.302 19 G C -0.554 173.968 174.900 -0.631 0.000 1.311 19 G CA -0.445 44.321 45.100 -0.557 0.000 1.030 19 G HN 0.120 nan 8.290 nan 0.000 0.509 20 Y N -0.964 119.024 120.300 -0.519 0.000 2.457 20 Y HA 0.443 4.993 4.550 -0.000 0.000 0.333 20 Y C 0.550 176.255 175.900 -0.326 0.000 1.119 20 Y CA -0.893 56.916 58.100 -0.483 0.000 1.143 20 Y CB 1.576 39.565 38.460 -0.786 0.000 1.230 20 Y HN 0.471 nan 8.280 nan 0.000 0.469 21 E N 1.326 121.584 120.200 0.098 0.000 2.229 21 E HA 0.564 4.914 4.350 -0.000 0.000 0.283 21 E C -0.702 176.095 176.600 0.328 0.000 1.030 21 E CA -0.416 56.079 56.400 0.159 0.000 0.836 21 E CB 0.713 30.497 29.700 0.139 0.000 1.068 21 E HN 0.771 nan 8.360 nan 0.000 0.401 22 A N 3.854 126.858 122.820 0.307 0.000 2.239 22 A HA 0.593 4.912 4.320 -0.000 0.000 0.303 22 A C -1.153 176.506 177.584 0.126 0.000 1.114 22 A CA -0.302 51.844 52.037 0.182 0.000 0.871 22 A CB 0.378 19.495 19.000 0.195 0.000 1.201 22 A HN 0.662 nan 8.150 nan 0.000 0.506 23 Y N -3.519 116.831 120.300 0.083 0.000 2.625 23 Y HA 0.622 5.172 4.550 -0.000 0.000 0.338 23 Y C 0.001 175.921 175.900 0.033 0.000 1.123 23 Y CA -1.125 57.008 58.100 0.054 0.000 1.046 23 Y CB 0.202 38.681 38.460 0.031 0.000 1.299 23 Y HN 0.470 nan 8.280 nan 0.000 0.464 24 T N 1.686 116.368 114.554 0.215 0.000 2.928 24 T HA 0.370 4.720 4.350 -0.000 0.000 0.305 24 T C 1.179 175.943 174.700 0.107 0.000 1.035 24 T CA 1.626 63.804 62.100 0.131 0.000 1.145 24 T CB 0.198 69.148 68.868 0.136 0.000 0.963 24 T HN 1.574 nan 8.240 nan 0.000 0.545 25 G N 1.883 110.691 108.800 0.014 0.000 2.241 25 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 25 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 25 G C 0.872 175.666 174.900 -0.177 0.000 0.998 25 G CA 0.283 45.366 45.100 -0.028 0.000 0.621 25 G HN 0.647 nan 8.290 nan 0.000 0.519 26 L N -0.864 120.134 121.223 -0.375 0.000 2.027 26 L HA 0.278 4.618 4.340 -0.000 0.000 0.206 26 L C 0.789 177.122 176.870 -0.896 0.000 1.074 26 L CA 1.465 55.845 54.840 -0.767 0.000 0.745 26 L CB -0.100 41.212 42.059 -1.245 0.000 0.898 26 L HN 0.242 nan 8.230 nan 0.000 0.433 27 F N 0.260 119.950 119.950 -0.433 0.000 2.449 27 F HA 0.312 4.838 4.527 -0.000 0.000 0.344 27 F C -1.436 174.001 175.800 -0.605 0.000 1.180 27 F CA -1.982 55.629 58.000 -0.648 0.000 1.209 27 F CB 0.288 38.867 39.000 -0.700 0.000 1.440 27 F HN -0.051 nan 8.300 nan 0.000 0.526 28 P HA -0.174 nan 4.420 nan 0.000 0.226 28 P C 0.930 178.199 177.300 -0.053 0.000 1.153 28 P CA 1.225 64.257 63.100 -0.114 0.000 0.777 28 P CB -0.177 31.495 31.700 -0.046 0.000 0.794 29 Y N -1.064 119.275 120.300 0.065 0.000 2.511 29 Y HA 0.349 4.898 4.550 -0.000 0.000 0.279 29 Y C 1.157 177.113 175.900 0.093 0.000 1.157 29 Y CA -1.067 57.069 58.100 0.060 0.000 1.300 29 Y CB -1.400 37.079 38.460 0.031 0.000 1.052 29 Y HN -0.153 nan 8.280 nan 0.000 0.529 30 Q N 2.551 122.280 119.800 -0.120 0.000 2.297 30 Q HA 0.501 4.841 4.340 -0.000 0.000 0.267 30 Q C -0.705 175.413 176.000 0.197 0.000 1.006 30 Q CA 0.085 55.916 55.803 0.046 0.000 0.896 30 Q CB 0.847 29.514 28.738 -0.120 0.000 1.186 30 Q HN 0.473 nan 8.270 nan 0.000 0.392 31 A N 3.245 126.201 122.820 0.228 0.000 2.325 31 A HA 0.810 5.130 4.320 -0.000 0.000 0.333 31 A C -0.078 177.664 177.584 0.263 0.000 1.155 31 A CA -0.205 51.961 52.037 0.214 0.000 0.814 31 A CB 1.285 20.354 19.000 0.116 0.000 1.206 31 A HN 0.831 nan 8.150 nan 0.000 0.482 32 G N 0.763 109.661 108.800 0.165 0.000 2.368 32 G HA2 0.566 4.526 3.960 -0.000 0.000 0.320 32 G HA3 0.566 4.526 3.960 -0.000 0.000 0.320 32 G C -0.851 173.720 174.900 -0.548 0.000 1.158 32 G CA -0.437 44.549 45.100 -0.189 0.000 0.912 32 G HN 0.631 nan 8.290 nan 0.000 0.456 33 L N 2.351 122.865 121.223 -1.182 0.000 2.343 33 L HA 0.349 4.689 4.340 -0.000 0.000 0.278 33 L C -1.010 175.388 176.870 -0.788 0.000 0.996 33 L CA -0.991 53.417 54.840 -0.719 0.000 0.831 33 L CB 2.212 43.997 42.059 -0.457 0.000 1.232 33 L HN 0.394 nan 8.230 nan 0.000 0.413 34 D N 4.480 124.748 120.400 -0.219 0.000 2.396 34 D HA 0.445 5.084 4.640 -0.000 0.000 0.225 34 D C -0.528 175.805 176.300 0.054 0.000 1.121 34 D CA -0.092 53.993 54.000 0.141 0.000 0.853 34 D CB 0.779 41.880 40.800 0.501 0.000 1.043 34 D HN 0.276 nan 8.370 nan 0.000 0.500 35 I N 2.680 123.270 120.570 0.033 0.000 2.392 35 I HA 0.266 4.436 4.170 -0.000 0.000 0.295 35 I C 0.791 176.931 176.117 0.038 0.000 0.985 35 I CA -0.474 60.829 61.300 0.005 0.000 1.221 35 I CB 1.932 39.915 38.000 -0.028 0.000 1.366 35 I HN 0.171 nan 8.210 nan 0.000 0.467 36 T N 4.061 118.628 114.554 0.022 0.000 2.952 36 T HA 0.195 4.545 4.350 -0.000 0.000 0.286 36 T C 0.713 175.416 174.700 0.005 0.000 1.024 36 T CA -0.552 61.562 62.100 0.024 0.000 1.029 36 T CB 1.527 70.407 68.868 0.020 0.000 1.094 36 T HN 0.533 nan 8.240 nan 0.000 0.515 37 Q N 0.106 119.911 119.800 0.008 0.000 2.482 37 Q HA 0.067 4.407 4.340 -0.000 0.000 0.209 37 Q C 0.307 176.319 176.000 0.019 0.000 0.961 37 Q CA 0.494 56.304 55.803 0.012 0.000 0.945 37 Q CB 0.143 28.887 28.738 0.010 0.000 1.012 37 Q HN 0.269 nan 8.270 nan 0.000 0.515 38 R N 0.861 121.375 120.500 0.023 0.000 2.582 38 R HA 0.255 4.595 4.340 -0.000 0.000 0.271 38 R C -0.003 176.326 176.300 0.048 0.000 1.078 38 R CA -0.216 55.905 56.100 0.035 0.000 1.127 38 R CB 0.647 30.970 30.300 0.038 0.000 1.038 38 R HN -0.043 nan 8.270 nan 0.000 0.500 39 R N 1.677 122.216 120.500 0.066 0.000 2.229 39 R HA 0.340 4.680 4.340 -0.000 0.000 0.332 39 R C -1.301 175.079 176.300 0.133 0.000 0.989 39 R CA -0.394 55.764 56.100 0.097 0.000 0.842 39 R CB 0.923 31.281 30.300 0.096 0.000 1.119 39 R HN 0.332 nan 8.270 nan 0.000 0.456 40 V N 4.984 124.984 119.914 0.143 0.000 2.715 40 V HA 0.447 4.567 4.120 -0.000 0.000 0.310 40 V C -0.688 175.543 176.094 0.229 0.000 1.054 40 V CA -0.854 61.543 62.300 0.163 0.000 0.928 40 V CB 1.853 33.736 31.823 0.099 0.000 1.007 40 V HN 0.742 nan 8.190 nan 0.000 0.437 41 W N 4.313 125.655 121.300 0.070 0.000 2.573 41 W HA 0.664 5.324 4.660 -0.000 0.000 0.326 41 W C -1.129 175.414 176.519 0.040 0.000 1.049 41 W CA -0.402 56.963 57.345 0.032 0.000 1.220 41 W CB 1.803 31.262 29.460 -0.001 0.000 1.373 41 W HN 0.600 nan 8.180 nan 0.000 0.507 42 c N 2.470 120.674 118.600 -0.658 0.000 3.291 42 c HA 0.800 5.370 4.570 -0.000 0.000 0.316 42 c C 0.716 174.480 174.090 -0.542 0.000 1.391 42 c CA -0.390 55.719 56.329 -0.367 0.000 1.394 42 c CB 1.482 43.849 42.510 -0.239 0.000 1.744 42 c HN 0.811 nan 8.230 nan 0.000 0.461 43 G N -0.390 108.329 108.800 -0.134 0.000 2.601 43 G HA2 0.821 4.781 3.960 -0.000 0.000 0.317 43 G HA3 0.821 4.781 3.960 -0.000 0.000 0.317 43 G C -0.401 174.486 174.900 -0.023 0.000 1.246 43 G CA 0.128 45.234 45.100 0.010 0.000 1.012 43 G HN 1.337 nan 8.290 nan 0.000 0.494 44 G N -1.708 107.123 108.800 0.052 0.000 2.606 44 G HA2 0.535 4.495 3.960 -0.000 0.000 0.300 44 G HA3 0.535 4.495 3.960 -0.000 0.000 0.300 44 G C -1.349 173.625 174.900 0.123 0.000 1.360 44 G CA -0.318 44.816 45.100 0.056 0.000 0.783 44 G HN 0.876 nan 8.290 nan 0.000 0.484 45 S N -0.567 115.210 115.700 0.128 0.000 2.502 45 S HA 0.499 4.969 4.470 -0.000 0.000 0.304 45 S C -0.698 174.002 174.600 0.166 0.000 1.097 45 S CA -0.495 57.812 58.200 0.177 0.000 1.045 45 S CB 1.731 65.002 63.200 0.118 0.000 1.019 45 S HN 0.765 nan 8.310 nan 0.000 0.481 46 L N 4.913 126.256 121.223 0.200 0.000 2.433 46 L HA 0.376 4.716 4.340 -0.000 0.000 0.275 46 L C 0.513 177.492 176.870 0.181 0.000 1.128 46 L CA 0.389 55.346 54.840 0.196 0.000 0.875 46 L CB -0.185 41.998 42.059 0.206 0.000 1.171 46 L HN 0.809 nan 8.230 nan 0.000 0.463 47 I N 0.168 120.859 120.570 0.202 0.000 4.139 47 I HA 0.523 4.693 4.170 -0.000 0.000 0.335 47 I C -0.062 176.236 176.117 0.302 0.000 1.327 47 I CA -0.168 61.237 61.300 0.176 0.000 1.112 47 I CB 0.398 38.448 38.000 0.084 0.000 1.058 47 I HN 0.585 nan 8.210 nan 0.000 0.396 48 D N -0.366 120.255 120.400 0.368 0.000 2.692 48 D HA 0.220 4.860 4.640 -0.000 0.000 0.290 48 D C -0.005 176.498 176.300 0.338 0.000 1.281 48 D CA -0.608 53.644 54.000 0.420 0.000 0.804 48 D CB 0.856 41.954 40.800 0.497 0.000 1.331 48 D HN -0.101 nan 8.370 nan 0.000 0.432 49 N N 0.004 118.776 118.700 0.119 0.000 2.381 49 N HA -0.053 4.687 4.740 -0.000 0.000 0.182 49 N C 0.340 175.729 175.510 -0.202 0.000 1.025 49 N CA 0.776 53.656 53.050 -0.283 0.000 0.888 49 N CB 0.334 38.286 38.487 -0.890 0.000 0.965 49 N HN 0.292 nan 8.380 nan 0.000 0.438 50 K N -0.817 119.536 120.400 -0.078 0.000 2.438 50 K HA 0.149 4.469 4.320 -0.000 0.000 0.205 50 K C -0.923 175.359 176.600 -0.530 0.000 1.033 50 K CA -0.119 55.986 56.287 -0.303 0.000 1.089 50 K CB 0.579 32.852 32.500 -0.377 0.000 0.857 50 K HN 0.049 nan 8.250 nan 0.000 0.522 51 W N 1.056 122.385 121.300 0.048 0.000 3.097 51 W HA 0.411 5.071 4.660 -0.000 0.000 0.335 51 W C -0.819 175.739 176.519 0.064 0.000 1.114 51 W CA -0.739 56.639 57.345 0.056 0.000 1.231 51 W CB 1.125 30.631 29.460 0.077 0.000 1.388 51 W HN -0.255 nan 8.180 nan 0.000 0.485 52 I N 4.278 125.034 120.570 0.310 0.000 2.377 52 I HA 0.355 4.525 4.170 -0.000 0.000 0.293 52 I C -0.469 175.771 176.117 0.206 0.000 0.987 52 I CA -1.145 60.276 61.300 0.201 0.000 1.185 52 I CB 1.208 39.274 38.000 0.110 0.000 1.341 52 I HN 0.280 nan 8.210 nan 0.000 0.455 53 L N 6.142 127.455 121.223 0.150 0.000 2.309 53 L HA 0.700 5.040 4.340 -0.000 0.000 0.282 53 L C 0.017 176.930 176.870 0.072 0.000 1.036 53 L CA 0.704 55.616 54.840 0.120 0.000 0.806 53 L CB 1.594 43.704 42.059 0.086 0.000 1.220 53 L HN 0.812 nan 8.230 nan 0.000 0.429 54 T N 2.873 117.451 114.554 0.040 0.000 2.626 54 T HA 0.800 5.150 4.350 -0.000 0.000 0.299 54 T C -1.337 173.317 174.700 -0.078 0.000 1.181 54 T CA -0.045 62.042 62.100 -0.022 0.000 1.053 54 T CB 0.891 69.733 68.868 -0.043 0.000 1.566 54 T HN 0.891 nan 8.240 nan 0.000 0.486 55 A N 0.393 123.121 122.820 -0.155 0.000 2.310 55 A HA 0.743 5.063 4.320 -0.000 0.000 0.299 55 A C 1.409 178.808 177.584 -0.308 0.000 1.147 55 A CA 0.240 52.142 52.037 -0.226 0.000 0.818 55 A CB 0.398 19.229 19.000 -0.282 0.000 1.096 55 A HN 1.209 nan 8.150 nan 0.000 0.495 56 A N 0.893 123.448 122.820 -0.442 0.000 2.015 56 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 56 A C 1.755 178.997 177.584 -0.570 0.000 1.163 56 A CA 1.634 53.328 52.037 -0.572 0.000 0.646 56 A CB -0.917 17.505 19.000 -0.964 0.000 0.806 56 A HN 1.076 nan 8.150 nan 0.000 0.448 57 H N -2.069 116.653 119.070 -0.580 0.000 2.524 57 H HA -0.044 4.511 4.556 -0.000 0.000 0.282 57 H C 1.461 176.896 175.328 0.179 0.000 1.016 57 H CA 1.379 57.389 56.048 -0.063 0.000 1.270 57 H CB -0.576 29.336 29.762 0.250 0.000 1.394 57 H HN 0.387 nan 8.280 nan 0.000 0.568 58 c N 1.353 119.766 118.600 -0.312 0.000 2.562 58 c HA 0.034 4.604 4.570 -0.000 0.000 0.266 58 c C 1.419 175.475 174.090 -0.057 0.000 1.382 58 c CA 0.923 57.129 56.329 -0.204 0.000 1.742 58 c CB -1.830 40.504 42.510 -0.293 0.000 1.812 58 c HN 1.050 nan 8.230 nan 0.000 0.559 59 H N 0.070 119.133 119.070 -0.011 0.000 4.581 59 H HA -0.246 4.309 4.556 -0.000 0.000 0.115 59 H C 0.095 175.471 175.328 0.080 0.000 0.667 59 H CA 1.907 57.989 56.048 0.056 0.000 1.233 59 H CB -1.935 27.911 29.762 0.140 0.000 0.683 59 H HN 0.528 nan 8.280 nan 0.000 0.567 60 D N 0.716 120.835 120.400 -0.467 0.000 2.623 60 D HA 0.586 5.226 4.640 -0.000 0.000 0.252 60 D C 0.651 176.862 176.300 -0.148 0.000 1.294 60 D CA 0.201 54.017 54.000 -0.307 0.000 0.824 60 D CB 0.062 40.597 40.800 -0.443 0.000 1.070 60 D HN 0.806 nan 8.370 nan 0.000 0.487 61 A N -0.306 122.458 122.820 -0.094 0.000 2.302 61 A HA 0.541 4.861 4.320 -0.000 0.000 0.285 61 A C 0.865 178.434 177.584 -0.025 0.000 1.105 61 A CA -0.561 51.447 52.037 -0.049 0.000 0.816 61 A CB 1.565 20.543 19.000 -0.037 0.000 1.067 61 A HN 0.052 nan 8.150 nan 0.000 0.489 62 V N 0.509 120.413 119.914 -0.017 0.000 3.151 62 V HA 0.157 4.277 4.120 -0.000 0.000 0.241 62 V C 0.708 176.796 176.094 -0.010 0.000 1.173 62 V CA 1.707 64.002 62.300 -0.009 0.000 1.154 62 V CB 0.459 32.278 31.823 -0.007 0.000 0.898 62 V HN 1.110 nan 8.190 nan 0.000 0.473 63 S N -1.399 114.293 115.700 -0.012 0.000 2.596 63 S HA 0.800 5.270 4.470 -0.000 0.000 0.270 63 S C -1.309 173.278 174.600 -0.023 0.000 1.155 63 S CA -0.643 57.546 58.200 -0.018 0.000 0.827 63 S CB 2.505 65.695 63.200 -0.016 0.000 1.130 63 S HN -0.079 nan 8.310 nan 0.000 0.467 64 V N 1.074 120.965 119.914 -0.038 0.000 2.733 64 V HA 0.506 4.625 4.120 -0.000 0.000 0.306 64 V C -0.811 175.237 176.094 -0.077 0.000 1.084 64 V CA -0.723 61.545 62.300 -0.053 0.000 0.905 64 V CB 1.948 33.730 31.823 -0.069 0.000 1.010 64 V HN 0.879 nan 8.190 nan 0.000 0.424 65 V N 4.878 124.744 119.914 -0.080 0.000 2.465 65 V HA 0.446 4.566 4.120 -0.000 0.000 0.279 65 V C -0.049 175.881 176.094 -0.273 0.000 1.045 65 V CA -0.486 61.708 62.300 -0.177 0.000 0.938 65 V CB 1.689 33.420 31.823 -0.154 0.000 0.986 65 V HN 0.610 nan 8.190 nan 0.000 0.467 66 V N 5.729 125.452 119.914 -0.318 0.000 2.398 66 V HA 0.421 4.541 4.120 -0.000 0.000 0.286 66 V C -0.887 175.012 176.094 -0.326 0.000 1.026 66 V CA -0.657 61.500 62.300 -0.237 0.000 0.868 66 V CB 1.173 32.918 31.823 -0.130 0.000 0.982 66 V HN 0.725 nan 8.190 nan 0.000 0.443 67 Y N 5.282 125.564 120.300 -0.029 0.000 2.331 67 Y HA 0.667 5.217 4.550 -0.000 0.000 0.338 67 Y C -0.256 175.680 175.900 0.061 0.000 0.992 67 Y CA -0.843 57.270 58.100 0.021 0.000 1.121 67 Y CB 1.517 39.986 38.460 0.015 0.000 1.184 67 Y HN 0.342 nan 8.280 nan 0.000 0.469 68 L N 1.964 123.308 121.223 0.201 0.000 2.386 68 L HA 0.648 4.988 4.340 -0.000 0.000 0.271 68 L C 0.616 177.593 176.870 0.178 0.000 0.993 68 L CA -0.683 54.262 54.840 0.174 0.000 0.819 68 L CB 1.567 43.697 42.059 0.119 0.000 1.294 68 L HN 0.806 nan 8.230 nan 0.000 0.414 69 G N 1.773 110.675 108.800 0.171 0.000 2.149 69 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.235 69 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.235 69 G C 0.105 175.098 174.900 0.154 0.000 1.018 69 G CA 0.482 45.666 45.100 0.141 0.000 0.728 69 G HN 0.809 nan 8.290 nan 0.000 0.508 70 S N -1.468 114.353 115.700 0.201 0.000 2.536 70 S HA 0.751 5.221 4.470 -0.000 0.000 0.271 70 S C 0.850 175.617 174.600 0.279 0.000 1.134 70 S CA 0.507 58.825 58.200 0.197 0.000 0.897 70 S CB 1.445 64.750 63.200 0.175 0.000 1.094 70 S HN 1.675 nan 8.310 nan 0.000 0.473 71 A N 3.158 126.124 122.820 0.244 0.000 2.235 71 A HA 0.375 4.695 4.320 -0.000 0.000 0.208 71 A C 0.372 178.217 177.584 0.436 0.000 1.172 71 A CA 0.326 52.541 52.037 0.297 0.000 0.786 71 A CB -0.252 18.848 19.000 0.166 0.000 0.804 71 A HN 0.678 nan 8.150 nan 0.000 0.479 72 V N 0.990 121.089 119.914 0.309 0.000 2.439 72 V HA 0.137 4.257 4.120 -0.000 0.000 0.282 72 V C 0.457 176.552 176.094 0.002 0.000 1.039 72 V CA -0.651 61.767 62.300 0.198 0.000 0.913 72 V CB 1.284 33.164 31.823 0.095 0.000 0.983 72 V HN 0.607 nan 8.190 nan 0.000 0.460 73 Q N 3.187 122.851 119.800 -0.227 0.000 2.286 73 Q HA 0.014 4.354 4.340 -0.000 0.000 0.290 73 Q C -0.427 175.090 176.000 -0.806 0.000 1.049 73 Q CA 0.322 55.488 55.803 -1.060 0.000 0.923 73 Q CB -0.004 28.055 28.738 -1.130 0.000 1.183 73 Q HN 0.747 nan 8.270 nan 0.000 0.383 74 Y N 0.309 119.994 120.300 -1.025 0.000 4.490 74 Y HA -0.293 4.257 4.550 -0.000 0.000 0.233 74 Y C -0.293 175.138 175.900 -0.782 0.000 1.101 74 Y CA 1.090 58.455 58.100 -1.224 0.000 2.010 74 Y CB -1.474 36.628 38.460 -0.597 0.000 1.622 74 Y HN 0.616 nan 8.280 nan 0.000 0.675 75 E N -0.579 119.379 120.200 -0.403 0.000 2.336 75 E HA 0.807 5.157 4.350 -0.000 0.000 0.267 75 E C 0.493 177.200 176.600 0.179 0.000 0.906 75 E CA -0.364 56.039 56.400 0.005 0.000 0.781 75 E CB 2.628 32.343 29.700 0.026 0.000 1.261 75 E HN 0.233 nan 8.360 nan 0.000 0.436 81 A N 1.262 124.136 122.820 0.090 0.000 2.343 81 A HA 0.677 4.997 4.320 -0.000 0.000 0.308 81 A C -0.893 176.707 177.584 0.028 0.000 1.092 81 A CA -0.625 51.442 52.037 0.051 0.000 0.751 81 A CB 2.063 21.088 19.000 0.042 0.000 1.203 81 A HN 0.140 nan 8.150 nan 0.000 0.452 82 V N 3.909 123.809 119.914 -0.024 0.000 2.380 82 V HA 0.552 4.672 4.120 -0.000 0.000 0.286 82 V C -0.059 175.951 176.094 -0.141 0.000 1.015 82 V CA -0.424 61.789 62.300 -0.144 0.000 0.834 82 V CB 1.035 32.791 31.823 -0.112 0.000 1.009 82 V HN 1.098 nan 8.190 nan 0.000 0.428 83 V N 2.027 121.842 119.914 -0.164 0.000 3.046 83 V HA 0.729 4.848 4.120 -0.000 0.000 0.316 83 V C -0.461 175.548 176.094 -0.142 0.000 1.104 83 V CA -0.890 61.337 62.300 -0.123 0.000 1.006 83 V CB 2.470 34.237 31.823 -0.093 0.000 1.058 83 V HN 0.675 nan 8.190 nan 0.000 0.440 84 N N 1.379 120.013 118.700 -0.109 0.000 2.417 84 N HA 0.402 5.142 4.740 -0.000 0.000 0.300 84 N C -0.208 175.245 175.510 -0.095 0.000 1.102 84 N CA -0.298 52.691 53.050 -0.100 0.000 0.886 84 N CB 1.933 40.375 38.487 -0.075 0.000 1.203 84 N HN 1.010 nan 8.380 nan 0.000 0.496 85 S N 0.293 115.940 115.700 -0.088 0.000 2.549 85 S HA 0.047 4.517 4.470 -0.000 0.000 0.286 85 S C 0.768 175.318 174.600 -0.084 0.000 1.314 85 S CA -0.199 57.949 58.200 -0.087 0.000 1.062 85 S CB 1.058 64.220 63.200 -0.064 0.000 0.865 85 S HN 0.556 nan 8.310 nan 0.000 0.498 86 E N 1.312 121.447 120.200 -0.109 0.000 2.276 86 E HA 0.160 4.510 4.350 -0.000 0.000 0.193 86 E C 0.843 177.398 176.600 -0.075 0.000 0.983 86 E CA 0.245 56.586 56.400 -0.098 0.000 0.861 86 E CB 0.329 29.950 29.700 -0.132 0.000 0.817 86 E HN 0.673 nan 8.360 nan 0.000 0.485 87 R N -0.008 120.448 120.500 -0.073 0.000 2.690 87 R HA 0.435 4.775 4.340 -0.000 0.000 0.269 87 R C -1.930 174.381 176.300 0.018 0.000 1.037 87 R CA -0.510 55.579 56.100 -0.019 0.000 0.877 87 R CB 1.319 31.612 30.300 -0.010 0.000 1.255 87 R HN -0.091 nan 8.270 nan 0.000 0.467 88 I N 3.495 124.101 120.570 0.059 0.000 2.468 88 I HA 0.338 4.508 4.170 -0.000 0.000 0.285 88 I C -0.920 175.276 176.117 0.132 0.000 1.039 88 I CA -0.663 60.693 61.300 0.093 0.000 1.074 88 I CB 1.986 40.021 38.000 0.058 0.000 1.228 88 I HN 0.402 nan 8.210 nan 0.000 0.436 89 I N 5.297 125.980 120.570 0.188 0.000 2.328 89 I HA 0.257 4.426 4.170 -0.000 0.000 0.287 89 I C 0.358 176.650 176.117 0.291 0.000 1.012 89 I CA 0.299 61.719 61.300 0.200 0.000 1.195 89 I CB 1.530 39.613 38.000 0.138 0.000 1.350 89 I HN 0.420 nan 8.210 nan 0.000 0.464 90 S N 4.437 120.294 115.700 0.261 0.000 2.578 90 S HA 0.272 4.742 4.470 -0.000 0.000 0.283 90 S C -0.224 174.578 174.600 0.337 0.000 1.195 90 S CA -0.490 57.862 58.200 0.253 0.000 1.050 90 S CB 0.438 63.751 63.200 0.187 0.000 1.012 90 S HN 0.523 nan 8.310 nan 0.000 0.511 91 H N 2.848 121.969 119.070 0.085 0.000 3.026 91 H HA 0.065 4.621 4.556 -0.000 0.000 0.289 91 H C 1.450 176.853 175.328 0.124 0.000 1.022 91 H CA 0.639 56.686 56.048 -0.002 0.000 1.477 91 H CB 0.560 29.990 29.762 -0.553 0.000 1.510 91 H HN 0.730 nan 8.280 nan 0.000 0.535 92 S N 4.439 120.266 115.700 0.212 0.000 2.402 92 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 92 S C 1.656 176.412 174.600 0.260 0.000 1.030 92 S CA 0.805 59.135 58.200 0.217 0.000 1.003 92 S CB 0.027 63.311 63.200 0.140 0.000 0.813 92 S HN 0.540 nan 8.310 nan 0.000 0.477 93 M N 1.197 121.050 119.600 0.422 0.000 2.581 93 M HA 0.409 4.889 4.480 -0.000 0.000 0.224 93 M C 0.123 176.511 176.300 0.146 0.000 1.171 93 M CA -1.053 54.406 55.300 0.265 0.000 0.993 93 M CB -1.777 30.981 32.600 0.264 0.000 1.685 93 M HN 0.348 nan 8.290 nan 0.000 0.479 94 F N 2.554 122.511 119.950 0.012 0.000 2.529 94 F HA 0.205 4.732 4.527 -0.000 0.000 0.365 94 F C 0.325 176.051 175.800 -0.124 0.000 1.102 94 F CA -0.355 57.572 58.000 -0.122 0.000 1.271 94 F CB 0.312 39.245 39.000 -0.111 0.000 1.120 94 F HN 0.099 nan 8.300 nan 0.000 0.579 95 N N 7.651 125.910 118.700 -0.736 0.000 2.479 95 N HA 0.352 5.092 4.740 -0.000 0.000 0.261 95 N C -2.321 172.443 175.510 -1.244 0.000 0.979 95 N CA -2.357 50.227 53.050 -0.777 0.000 0.930 95 N CB 1.929 40.188 38.487 -0.381 0.000 1.172 95 N HN 0.238 nan 8.380 nan 0.000 0.499 96 P HA -0.090 nan 4.420 nan 0.000 0.216 96 P C 0.405 177.221 177.300 -0.806 0.000 1.150 96 P CA 1.197 63.663 63.100 -1.057 0.000 0.843 96 P CB 0.467 31.779 31.700 -0.646 0.000 0.787 97 D N -1.750 118.315 120.400 -0.558 0.000 2.194 97 D HA -0.056 4.584 4.640 -0.000 0.000 0.204 97 D C 1.694 177.788 176.300 -0.343 0.000 0.964 97 D CA 1.814 55.584 54.000 -0.383 0.000 0.846 97 D CB -0.204 40.447 40.800 -0.248 0.000 0.962 97 D HN 0.320 nan 8.370 nan 0.000 0.490 98 T N -3.546 110.800 114.554 -0.346 0.000 3.001 98 T HA 0.002 4.352 4.350 -0.000 0.000 0.251 98 T C 0.662 175.296 174.700 -0.110 0.000 1.040 98 T CA -0.272 61.702 62.100 -0.211 0.000 0.985 98 T CB -0.002 68.771 68.868 -0.158 0.000 1.011 98 T HN 0.043 nan 8.240 nan 0.000 0.509 99 Y N -0.483 119.707 120.300 -0.183 0.000 4.569 99 Y HA -0.137 4.413 4.550 -0.000 0.000 0.237 99 Y C 0.305 176.278 175.900 0.121 0.000 1.090 99 Y CA -0.400 57.733 58.100 0.056 0.000 2.052 99 Y CB -2.421 36.064 38.460 0.042 0.000 1.621 99 Y HN 0.421 nan 8.280 nan 0.000 0.682 100 L N 2.227 123.503 121.223 0.088 0.000 2.453 100 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 100 L C 0.897 177.826 176.870 0.097 0.000 1.182 100 L CA 0.133 55.017 54.840 0.073 0.000 0.858 100 L CB 0.257 42.303 42.059 -0.022 0.000 1.120 100 L HN 0.341 nan 8.230 nan 0.000 0.474 101 N N 2.416 121.128 118.700 0.020 0.000 2.738 101 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 101 N C -0.519 174.782 175.510 -0.347 0.000 1.047 101 N CA 1.052 53.916 53.050 -0.310 0.000 0.707 101 N CB -1.232 36.878 38.487 -0.628 0.000 0.937 101 N HN 0.714 nan 8.380 nan 0.000 0.545 102 D N 0.921 121.217 120.400 -0.173 0.000 2.608 102 D HA 0.326 4.966 4.640 -0.000 0.000 0.224 102 D C -0.686 175.366 176.300 -0.414 0.000 1.123 102 D CA -0.019 53.847 54.000 -0.224 0.000 1.030 102 D CB 0.155 41.038 40.800 0.137 0.000 1.093 102 D HN 0.118 nan 8.370 nan 0.000 0.497 103 V N 1.065 120.627 119.914 -0.587 0.000 2.888 103 V HA 0.867 4.987 4.120 -0.000 0.000 0.309 103 V C -1.316 174.567 176.094 -0.352 0.000 1.114 103 V CA -0.409 61.574 62.300 -0.528 0.000 0.940 103 V CB 1.731 33.013 31.823 -0.902 0.000 1.021 103 V HN 0.436 nan 8.190 nan 0.000 0.426 104 A N 5.672 128.465 122.820 -0.045 0.000 2.587 104 A HA 0.935 5.255 4.320 -0.000 0.000 0.293 104 A C -1.988 175.772 177.584 0.295 0.000 1.087 104 A CA -0.641 51.510 52.037 0.191 0.000 0.692 104 A CB 1.883 20.913 19.000 0.049 0.000 1.291 104 A HN 0.854 nan 8.150 nan 0.000 0.407 105 L N 1.615 123.038 121.223 0.333 0.000 2.365 105 L HA 0.559 4.898 4.340 -0.000 0.000 0.273 105 L C -1.083 175.972 176.870 0.308 0.000 1.000 105 L CA -0.687 54.334 54.840 0.301 0.000 0.819 105 L CB 1.891 44.066 42.059 0.194 0.000 1.284 105 L HN 0.497 nan 8.230 nan 0.000 0.418 106 I N 3.107 123.849 120.570 0.288 0.000 2.355 106 I HA 0.282 4.452 4.170 -0.000 0.000 0.288 106 I C 0.112 176.276 176.117 0.078 0.000 0.999 106 I CA -0.556 60.831 61.300 0.145 0.000 1.163 106 I CB 1.419 39.449 38.000 0.049 0.000 1.316 106 I HN 0.592 nan 8.210 nan 0.000 0.454 107 K N 7.610 127.913 120.400 -0.161 0.000 2.322 107 K HA 0.515 4.835 4.320 -0.000 0.000 0.283 107 K C -0.527 175.818 176.600 -0.424 0.000 1.042 107 K CA -0.241 55.601 56.287 -0.742 0.000 0.958 107 K CB 0.842 32.856 32.500 -0.810 0.000 0.984 107 K HN 0.673 nan 8.250 nan 0.000 0.473 108 I N 1.484 121.796 120.570 -0.430 0.000 3.002 108 I HA 0.605 4.775 4.170 -0.000 0.000 0.310 108 I C -2.491 173.485 176.117 -0.235 0.000 1.087 108 I CA -3.061 58.090 61.300 -0.248 0.000 1.017 108 I CB 1.976 39.880 38.000 -0.160 0.000 1.226 108 I HN 0.478 nan 8.210 nan 0.000 0.443 112 V N 4.156 123.868 119.914 -0.338 0.000 2.532 112 V HA 0.313 4.433 4.120 -0.000 0.000 0.295 112 V C 0.504 176.343 176.094 -0.424 0.000 1.041 112 V CA -0.825 61.346 62.300 -0.216 0.000 0.926 112 V CB 1.787 33.545 31.823 -0.107 0.000 0.992 112 V HN 0.639 nan 8.190 nan 0.000 0.457 113 E N 2.072 122.174 120.200 -0.163 0.000 2.227 113 E HA 0.393 4.743 4.350 -0.000 0.000 0.282 113 E C -1.166 175.402 176.600 -0.054 0.000 1.015 113 E CA -0.412 55.893 56.400 -0.158 0.000 0.823 113 E CB 0.690 30.398 29.700 0.014 0.000 1.081 113 E HN 0.539 nan 8.360 nan 0.000 0.396 114 Y N 1.770 122.078 120.300 0.013 0.000 2.610 114 Y HA 0.114 4.664 4.550 -0.000 0.000 0.332 114 Y C 1.228 177.150 175.900 0.037 0.000 1.201 114 Y CA -0.294 57.822 58.100 0.027 0.000 1.465 114 Y CB 0.199 38.680 38.460 0.035 0.000 1.283 114 Y HN 0.513 nan 8.280 nan 0.000 0.563 115 T N -2.525 112.157 114.554 0.214 0.000 2.633 115 T HA 0.293 4.643 4.350 -0.000 0.000 0.262 115 T C 0.601 175.360 174.700 0.099 0.000 0.920 115 T CA -0.672 61.505 62.100 0.129 0.000 1.062 115 T CB 1.086 70.014 68.868 0.101 0.000 1.390 115 T HN 0.350 nan 8.240 nan 0.000 0.549 116 D N 0.705 121.147 120.400 0.071 0.000 2.219 116 D HA -0.019 4.620 4.640 -0.000 0.000 0.205 116 D C 1.268 177.593 176.300 0.042 0.000 0.970 116 D CA 0.920 54.949 54.000 0.049 0.000 0.851 116 D CB -0.136 40.690 40.800 0.042 0.000 0.943 116 D HN 0.438 nan 8.370 nan 0.000 0.488 117 N N -0.130 118.605 118.700 0.058 0.000 2.236 117 N HA 0.137 4.877 4.740 -0.000 0.000 0.196 117 N C 0.076 175.625 175.510 0.065 0.000 1.114 117 N CA 0.088 53.170 53.050 0.054 0.000 0.859 117 N CB 1.737 40.267 38.487 0.070 0.000 0.982 117 N HN 0.215 nan 8.380 nan 0.000 0.493 118 I N 1.356 121.980 120.570 0.090 0.000 2.468 118 I HA 0.245 4.414 4.170 -0.000 0.000 0.284 118 I C -0.803 175.379 176.117 0.109 0.000 1.038 118 I CA -0.463 60.912 61.300 0.124 0.000 1.083 118 I CB 1.544 39.644 38.000 0.168 0.000 1.223 118 I HN -0.295 nan 8.210 nan 0.000 0.443 119 Q N 6.456 126.255 119.800 -0.002 0.000 2.416 119 Q HA 0.551 4.891 4.340 -0.000 0.000 0.281 119 Q C -2.747 173.100 176.000 -0.255 0.000 1.067 119 Q CA -1.733 53.919 55.803 -0.251 0.000 0.809 119 Q CB 3.320 31.983 28.738 -0.125 0.000 1.418 119 Q HN 0.214 nan 8.270 nan 0.000 0.411 120 P HA 0.391 nan 4.420 nan 0.000 0.282 120 P C -0.685 176.579 177.300 -0.061 0.000 1.259 120 P CA -0.666 62.340 63.100 -0.157 0.000 0.826 120 P CB 0.829 32.420 31.700 -0.180 0.000 1.064 121 I N 1.143 121.690 120.570 -0.038 0.000 2.437 121 I HA 0.311 4.481 4.170 -0.000 0.000 0.298 121 I C 0.278 176.328 176.117 -0.113 0.000 0.984 121 I CA -1.062 60.139 61.300 -0.166 0.000 1.214 121 I CB 0.906 38.663 38.000 -0.404 0.000 1.365 121 I HN 0.217 nan 8.210 nan 0.000 0.469 122 R N 5.662 126.095 120.500 -0.113 0.000 2.590 122 R HA 0.393 4.733 4.340 -0.000 0.000 0.274 122 R C -1.052 175.188 176.300 -0.100 0.000 1.061 122 R CA -0.487 55.578 56.100 -0.058 0.000 1.081 122 R CB 0.254 30.527 30.300 -0.046 0.000 0.984 122 R HN 0.390 nan 8.270 nan 0.000 0.448 123 L N 3.955 125.126 121.223 -0.086 0.000 2.334 123 L HA 0.483 4.823 4.340 -0.000 0.000 0.272 123 L C -1.876 174.957 176.870 -0.061 0.000 1.020 123 L CA -2.331 52.413 54.840 -0.160 0.000 0.812 123 L CB 1.163 42.977 42.059 -0.408 0.000 1.264 123 L HN 0.547 nan 8.230 nan 0.000 0.439 124 P HA 0.025 nan 4.420 nan 0.000 0.272 124 P C 0.249 177.586 177.300 0.061 0.000 1.254 124 P CA -0.247 62.879 63.100 0.044 0.000 0.795 124 P CB 0.490 32.251 31.700 0.101 0.000 1.022 125 E N 0.284 120.489 120.200 0.009 0.000 2.504 125 E HA -0.277 4.073 4.350 -0.000 0.000 0.233 125 E C 1.501 178.086 176.600 -0.024 0.000 1.153 125 E CA 1.624 58.017 56.400 -0.012 0.000 0.897 125 E CB -0.505 29.184 29.700 -0.018 0.000 0.757 125 E HN 0.585 nan 8.360 nan 0.000 0.467 126 E N -0.124 120.084 120.200 0.013 0.000 2.267 126 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 126 E C 2.085 178.706 176.600 0.035 0.000 0.998 126 E CA 0.397 56.826 56.400 0.048 0.000 0.830 126 E CB -0.124 29.664 29.700 0.147 0.000 0.751 126 E HN 0.327 nan 8.360 nan 0.000 0.491 127 L N 0.480 121.720 121.223 0.027 0.000 2.353 127 L HA -0.161 4.179 4.340 -0.000 0.000 0.220 127 L C 1.355 178.208 176.870 -0.029 0.000 1.133 127 L CA 1.020 55.873 54.840 0.022 0.000 0.798 127 L CB -0.307 41.765 42.059 0.022 0.000 0.922 127 L HN 0.190 nan 8.230 nan 0.000 0.445 128 N N -0.930 117.725 118.700 -0.074 0.000 2.299 128 N HA -0.010 4.729 4.740 -0.000 0.000 0.187 128 N C 0.454 175.849 175.510 -0.192 0.000 1.099 128 N CA -0.230 52.758 53.050 -0.104 0.000 0.867 128 N CB 0.295 38.733 38.487 -0.081 0.000 0.974 128 N HN 0.276 nan 8.380 nan 0.000 0.477 129 N N 1.101 119.606 118.700 -0.326 0.000 2.497 129 N HA 0.047 4.787 4.740 -0.000 0.000 0.271 129 N C 0.609 175.707 175.510 -0.687 0.000 1.142 129 N CA -0.196 52.488 53.050 -0.610 0.000 0.965 129 N CB 0.572 38.438 38.487 -1.035 0.000 1.077 129 N HN -0.119 nan 8.380 nan 0.000 0.462 130 K N 2.823 122.947 120.400 -0.460 0.000 2.379 130 K HA 0.062 4.381 4.320 -0.000 0.000 0.194 130 K C -0.229 176.291 176.600 -0.133 0.000 1.031 130 K CA 0.049 56.202 56.287 -0.224 0.000 1.037 130 K CB -0.137 32.294 32.500 -0.113 0.000 0.824 130 K HN 0.682 nan 8.250 nan 0.000 0.516 131 F N 1.061 120.973 119.950 -0.062 0.000 3.057 131 F HA -0.251 4.276 4.527 -0.000 0.000 0.287 131 F C -0.137 175.607 175.800 -0.093 0.000 0.834 131 F CA 0.257 58.205 58.000 -0.087 0.000 1.147 131 F CB -2.555 36.372 39.000 -0.121 0.000 1.245 131 F HN 0.031 nan 8.300 nan 0.000 0.509 132 E N 0.969 121.171 120.200 0.004 0.000 2.384 132 E HA 0.123 4.473 4.350 -0.000 0.000 0.266 132 E C 0.953 177.531 176.600 -0.035 0.000 1.012 132 E CA 0.126 56.517 56.400 -0.015 0.000 0.901 132 E CB 0.044 29.725 29.700 -0.032 0.000 0.967 132 E HN 0.284 nan 8.360 nan 0.000 0.435 133 N N 1.512 120.169 118.700 -0.072 0.000 2.754 133 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 133 N C -0.996 174.430 175.510 -0.139 0.000 1.093 133 N CA 0.492 53.469 53.050 -0.122 0.000 0.699 133 N CB -0.468 37.972 38.487 -0.078 0.000 1.016 133 N HN 0.340 nan 8.380 nan 0.000 0.552 134 I N -0.162 120.323 120.570 -0.141 0.000 2.648 134 I HA 0.299 4.469 4.170 -0.000 0.000 0.304 134 I C 0.573 176.560 176.117 -0.217 0.000 1.009 134 I CA -0.613 60.624 61.300 -0.104 0.000 1.114 134 I CB 0.811 38.804 38.000 -0.012 0.000 1.293 134 I HN -0.006 nan 8.210 nan 0.000 0.449 135 W N 3.876 125.156 121.300 -0.034 0.000 2.335 135 W HA 0.584 5.244 4.660 -0.000 0.000 0.306 135 W C 0.250 176.725 176.519 -0.073 0.000 1.216 135 W CA -0.060 57.279 57.345 -0.009 0.000 1.237 135 W CB 1.044 30.497 29.460 -0.012 0.000 1.243 135 W HN 0.535 nan 8.180 nan 0.000 0.493 136 A N 2.232 125.075 122.820 0.038 0.000 2.354 136 A HA 0.851 5.171 4.320 -0.000 0.000 0.321 136 A C -0.564 177.095 177.584 0.125 0.000 1.125 136 A CA -0.729 51.156 52.037 -0.254 0.000 0.799 136 A CB 0.979 19.227 19.000 -1.253 0.000 1.293 136 A HN 0.368 nan 8.150 nan 0.000 0.452 137 T N 1.386 116.031 114.554 0.151 0.000 2.767 137 T HA 0.535 4.885 4.350 -0.000 0.000 0.284 137 T C -0.203 174.677 174.700 0.301 0.000 0.973 137 T CA -0.286 61.997 62.100 0.305 0.000 0.996 137 T CB 0.785 69.857 68.868 0.339 0.000 0.927 137 T HN 0.593 nan 8.240 nan 0.000 0.456 138 V N 2.538 122.625 119.914 0.289 0.000 2.547 138 V HA 0.855 4.974 4.120 -0.000 0.000 0.299 138 V C 0.073 176.148 176.094 -0.032 0.000 1.040 138 V CA -0.986 61.441 62.300 0.211 0.000 0.913 138 V CB 1.499 33.418 31.823 0.161 0.000 0.992 138 V HN 1.042 nan 8.190 nan 0.000 0.449 139 S N 1.281 116.888 115.700 -0.155 0.000 2.564 139 S HA 1.027 5.497 4.470 -0.000 0.000 0.274 139 S C -0.265 174.170 174.600 -0.274 0.000 1.124 139 S CA -0.186 57.797 58.200 -0.363 0.000 0.869 139 S CB 2.110 64.793 63.200 -0.862 0.000 1.105 139 S HN 1.829 nan 8.310 nan 0.000 0.472 140 G N -0.121 108.471 108.800 -0.347 0.000 2.322 140 G HA2 0.403 4.363 3.960 -0.000 0.000 0.295 140 G HA3 0.403 4.363 3.960 -0.000 0.000 0.295 140 G C -1.514 173.254 174.900 -0.220 0.000 1.369 140 G CA -0.811 44.170 45.100 -0.198 0.000 0.821 140 G HN 0.650 nan 8.290 nan 0.000 0.536 141 W N 1.222 122.572 121.300 0.083 0.000 2.926 141 W HA 0.405 5.065 4.660 -0.000 0.000 0.419 141 W C 1.029 177.520 176.519 -0.046 0.000 0.993 141 W CA -0.217 57.103 57.345 -0.042 0.000 2.025 141 W CB 0.945 30.277 29.460 -0.214 0.000 1.152 141 W HN 0.816 nan 8.180 nan 0.000 0.659 142 G N 1.002 109.917 108.800 0.191 0.000 2.611 142 G HA2 0.082 4.042 3.960 -0.000 0.000 0.273 142 G HA3 0.082 4.042 3.960 -0.000 0.000 0.273 142 G C -0.008 174.933 174.900 0.069 0.000 1.305 142 G CA -0.445 44.739 45.100 0.141 0.000 1.010 142 G HN 0.056 nan 8.290 nan 0.000 0.509 143 Q N -0.292 119.552 119.800 0.074 0.000 2.263 143 Q HA 0.260 4.600 4.340 -0.000 0.000 0.289 143 Q C 0.529 176.530 176.000 0.002 0.000 1.061 143 Q CA 0.293 56.130 55.803 0.057 0.000 0.927 143 Q CB 0.530 29.335 28.738 0.111 0.000 1.154 143 Q HN 0.592 nan 8.270 nan 0.000 0.378 144 S N 1.551 117.251 115.700 -0.001 0.000 2.823 144 S HA 0.385 4.854 4.470 -0.000 0.000 0.316 144 S C 0.324 174.913 174.600 -0.019 0.000 1.116 144 S CA -0.929 57.253 58.200 -0.029 0.000 0.911 144 S CB 0.892 64.069 63.200 -0.038 0.000 1.276 144 S HN 0.542 nan 8.310 nan 0.000 0.565 145 N N 1.300 119.981 118.700 -0.032 0.000 2.463 145 N HA 0.138 4.878 4.740 -0.000 0.000 0.181 145 N C 0.250 175.752 175.510 -0.013 0.000 1.078 145 N CA 0.799 53.836 53.050 -0.021 0.000 0.902 145 N CB -0.063 38.404 38.487 -0.033 0.000 0.970 145 N HN 0.864 nan 8.380 nan 0.000 0.451 146 T N -2.510 112.035 114.554 -0.014 0.000 2.912 146 T HA 0.419 4.768 4.350 -0.000 0.000 0.288 146 T C -0.222 174.479 174.700 0.001 0.000 1.030 146 T CA -0.950 61.147 62.100 -0.006 0.000 1.020 146 T CB 2.444 71.307 68.868 -0.008 0.000 1.056 146 T HN -0.207 nan 8.240 nan 0.000 0.480 153 V N 1.856 121.804 119.914 0.057 0.000 3.483 153 V HA 0.552 4.671 4.120 -0.000 0.000 0.301 153 V C 0.336 176.551 176.094 0.201 0.000 1.389 153 V CA -0.142 62.202 62.300 0.074 0.000 1.101 153 V CB -0.174 31.657 31.823 0.014 0.000 0.971 153 V HN 0.671 nan 8.190 nan 0.000 0.434 154 I N 1.800 122.471 120.570 0.168 0.000 2.385 154 I HA 0.378 4.548 4.170 -0.000 0.000 0.294 154 I C 0.135 176.273 176.117 0.035 0.000 0.988 154 I CA -1.075 60.324 61.300 0.164 0.000 1.265 154 I CB 1.428 39.492 38.000 0.106 0.000 1.388 154 I HN 0.193 nan 8.210 nan 0.000 0.480 155 L N 6.921 128.045 121.223 -0.166 0.000 2.559 155 L HA -0.031 4.309 4.340 -0.000 0.000 0.282 155 L C 0.138 176.823 176.870 -0.308 0.000 1.232 155 L CA 1.002 55.405 54.840 -0.729 0.000 0.885 155 L CB -0.023 41.576 42.059 -0.765 0.000 1.131 155 L HN 0.522 nan 8.230 nan 0.000 0.498 156 Q N 4.385 123.998 119.800 -0.311 0.000 2.359 156 Q HA 0.521 4.861 4.340 -0.000 0.000 0.275 156 Q C -1.340 174.599 176.000 -0.101 0.000 1.082 156 Q CA -0.467 55.255 55.803 -0.136 0.000 0.849 156 Q CB 2.365 31.010 28.738 -0.155 0.000 1.377 156 Q HN 0.698 nan 8.270 nan 0.000 0.452 157 Y N -2.927 117.255 120.300 -0.197 0.000 2.625 157 Y HA 0.841 5.391 4.550 -0.000 0.000 0.338 157 Y C -0.806 174.978 175.900 -0.194 0.000 1.123 157 Y CA -0.912 57.043 58.100 -0.242 0.000 1.046 157 Y CB 1.702 40.001 38.460 -0.269 0.000 1.299 157 Y HN 0.558 nan 8.280 nan 0.000 0.464 158 T N 0.100 114.572 114.554 -0.136 0.000 2.739 158 T HA 0.577 4.927 4.350 -0.000 0.000 0.303 158 T C -2.341 172.266 174.700 -0.155 0.000 1.389 158 T CA -0.719 61.222 62.100 -0.265 0.000 1.001 158 T CB 0.889 69.642 68.868 -0.193 0.000 1.436 158 T HN 0.550 nan 8.240 nan 0.000 0.500 159 Y N 1.428 121.917 120.300 0.316 0.000 2.377 159 Y HA 0.617 5.167 4.550 -0.000 0.000 0.339 159 Y C 0.559 176.792 175.900 0.554 0.000 1.011 159 Y CA -0.748 57.617 58.100 0.441 0.000 1.093 159 Y CB 1.483 40.165 38.460 0.370 0.000 1.201 159 Y HN 0.550 nan 8.280 nan 0.000 0.455 160 N N 1.605 120.726 118.700 0.703 0.000 2.225 160 N HA 0.490 5.230 4.740 -0.000 0.000 0.298 160 N C -1.951 173.680 175.510 0.202 0.000 1.076 160 N CA -0.899 52.429 53.050 0.464 0.000 0.792 160 N CB 2.014 40.706 38.487 0.342 0.000 1.498 160 N HN 0.408 nan 8.380 nan 0.000 0.474 161 L N 2.734 123.790 121.223 -0.279 0.000 2.290 161 L HA 0.415 4.755 4.340 -0.000 0.000 0.284 161 L C -0.490 176.257 176.870 -0.205 0.000 1.078 161 L CA -0.431 54.028 54.840 -0.634 0.000 0.815 161 L CB 0.986 42.491 42.059 -0.925 0.000 1.162 161 L HN 0.382 nan 8.230 nan 0.000 0.435 162 V N 7.287 127.109 119.914 -0.154 0.000 2.488 162 V HA 0.391 4.511 4.120 -0.000 0.000 0.277 162 V C 0.185 176.241 176.094 -0.063 0.000 1.046 162 V CA -0.351 61.934 62.300 -0.024 0.000 0.986 162 V CB 0.490 32.308 31.823 -0.008 0.000 0.989 162 V HN 0.759 nan 8.190 nan 0.000 0.475 163 I N 3.997 124.557 120.570 -0.017 0.000 3.076 163 I HA 0.643 4.813 4.170 -0.000 0.000 0.313 163 I C -0.120 176.002 176.117 0.008 0.000 1.053 163 I CA -0.983 60.306 61.300 -0.017 0.000 1.048 163 I CB 1.689 39.687 38.000 -0.003 0.000 1.264 163 I HN 0.722 nan 8.210 nan 0.000 0.498 164 D N 1.961 122.365 120.400 0.005 0.000 2.313 164 D HA 0.065 4.705 4.640 -0.000 0.000 0.247 164 D C -0.036 176.279 176.300 0.026 0.000 1.094 164 D CA -0.386 53.620 54.000 0.011 0.000 0.925 164 D CB 1.089 41.890 40.800 0.002 0.000 1.188 164 D HN 0.571 nan 8.370 nan 0.000 0.430 165 N N 1.063 119.779 118.700 0.027 0.000 2.205 165 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 165 N C 0.796 176.329 175.510 0.039 0.000 1.015 165 N CA 1.228 54.299 53.050 0.036 0.000 0.862 165 N CB -0.146 38.359 38.487 0.030 0.000 0.986 165 N HN 0.496 nan 8.380 nan 0.000 0.429 166 D N -0.616 119.802 120.400 0.030 0.000 2.117 166 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 166 D C 1.928 178.252 176.300 0.039 0.000 0.982 166 D CA 0.771 54.789 54.000 0.030 0.000 0.828 166 D CB 0.002 40.813 40.800 0.018 0.000 0.967 166 D HN 0.059 nan 8.370 nan 0.000 0.464 167 R N 0.651 121.173 120.500 0.037 0.000 2.075 167 R HA -0.039 4.300 4.340 -0.000 0.000 0.232 167 R C 1.999 178.340 176.300 0.069 0.000 1.126 167 R CA 1.014 57.140 56.100 0.042 0.000 0.963 167 R CB -1.205 29.112 30.300 0.029 0.000 0.858 167 R HN 0.356 nan 8.270 nan 0.000 0.435 168 c N 0.323 118.971 118.600 0.081 0.000 2.446 168 c HA 0.207 4.777 4.570 -0.000 0.000 0.277 168 c C 2.113 176.317 174.090 0.189 0.000 1.275 168 c CA 0.764 57.171 56.329 0.130 0.000 1.727 168 c CB -1.357 41.212 42.510 0.098 0.000 2.010 168 c HN 0.578 nan 8.230 nan 0.000 0.486 169 A N 0.843 123.742 122.820 0.131 0.000 2.028 169 A HA 0.012 4.331 4.320 -0.000 0.000 0.207 169 A C 1.225 178.901 177.584 0.153 0.000 1.396 169 A CA 0.943 53.062 52.037 0.137 0.000 1.257 169 A CB -0.871 18.177 19.000 0.079 0.000 0.752 169 A HN 0.768 nan 8.150 nan 0.000 0.549 170 E N -2.435 117.839 120.200 0.123 0.000 2.913 170 E HA -0.284 4.066 4.350 -0.000 0.000 0.263 170 E C -0.535 176.012 176.600 -0.088 0.000 1.216 170 E CA 1.837 58.263 56.400 0.044 0.000 0.691 170 E CB -0.989 28.761 29.700 0.083 0.000 1.336 170 E HN 0.849 nan 8.360 nan 0.000 0.444 171 Y N -0.937 119.384 120.300 0.035 0.000 2.633 171 Y HA 0.342 4.892 4.550 -0.000 0.000 0.339 171 Y C -1.841 174.065 175.900 0.010 0.000 1.045 171 Y CA -2.469 55.649 58.100 0.030 0.000 1.098 171 Y CB 1.057 39.546 38.460 0.049 0.000 1.296 171 Y HN -0.247 nan 8.280 nan 0.000 0.494 172 P HA -0.006 nan 4.420 nan 0.000 0.266 172 P C -2.611 174.746 177.300 0.095 0.000 1.186 172 P CA -0.744 62.412 63.100 0.093 0.000 0.767 172 P CB -0.470 31.265 31.700 0.058 0.000 0.820 173 P HA -0.120 nan 4.420 nan 0.000 0.259 173 P C 1.010 178.321 177.300 0.019 0.000 1.163 173 P CA 1.539 64.659 63.100 0.034 0.000 0.760 173 P CB -0.229 31.482 31.700 0.019 0.000 0.762 174 G N 3.204 112.012 108.800 0.014 0.000 2.179 174 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 174 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 174 G C 0.814 175.701 174.900 -0.023 0.000 0.977 174 G CA 0.052 45.150 45.100 -0.004 0.000 0.641 174 G HN 0.448 nan 8.290 nan 0.000 0.533 175 I N 0.714 121.267 120.570 -0.027 0.000 2.400 175 I HA 0.163 4.332 4.170 -0.000 0.000 0.248 175 I C 1.387 177.456 176.117 -0.079 0.000 1.109 175 I CA 0.519 61.755 61.300 -0.107 0.000 1.425 175 I CB -0.671 37.243 38.000 -0.144 0.000 1.094 175 I HN 0.091 nan 8.210 nan 0.000 0.425 176 I N 3.523 124.075 120.570 -0.029 0.000 2.322 176 I HA 0.191 4.361 4.170 -0.000 0.000 0.292 176 I C 0.350 176.483 176.117 0.028 0.000 1.060 176 I CA -0.093 61.214 61.300 0.011 0.000 1.309 176 I CB 0.287 38.295 38.000 0.014 0.000 1.415 176 I HN -0.163 nan 8.210 nan 0.000 0.492 177 V N 3.513 123.453 119.914 0.042 0.000 3.181 177 V HA 0.526 4.646 4.120 -0.000 0.000 0.314 177 V C 1.221 177.335 176.094 0.034 0.000 1.173 177 V CA -0.742 61.577 62.300 0.032 0.000 1.052 177 V CB 1.854 33.694 31.823 0.030 0.000 1.123 177 V HN 0.683 nan 8.190 nan 0.000 0.454 178 E N 1.009 121.219 120.200 0.016 0.000 2.097 178 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 178 E C 1.811 178.415 176.600 0.007 0.000 1.000 178 E CA 2.132 58.534 56.400 0.004 0.000 0.804 178 E CB -0.046 29.645 29.700 -0.014 0.000 0.740 178 E HN 0.958 nan 8.360 nan 0.000 0.454 179 S N -0.309 115.398 115.700 0.012 0.000 2.701 179 S HA 0.044 4.514 4.470 -0.000 0.000 0.220 179 S C 0.500 175.180 174.600 0.133 0.000 0.954 179 S CA -0.198 58.023 58.200 0.034 0.000 0.936 179 S CB 0.103 63.298 63.200 -0.008 0.000 0.777 179 S HN -0.031 nan 8.310 nan 0.000 0.518 180 T N 2.375 116.996 114.554 0.111 0.000 2.902 180 T HA 0.652 5.002 4.350 -0.000 0.000 0.283 180 T C -0.555 174.204 174.700 0.098 0.000 1.009 180 T CA -0.612 61.559 62.100 0.119 0.000 1.051 180 T CB 1.673 70.609 68.868 0.115 0.000 0.999 180 T HN 0.368 nan 8.240 nan 0.000 0.474 181 I N 1.311 121.949 120.570 0.113 0.000 2.582 181 I HA 0.545 4.715 4.170 -0.000 0.000 0.292 181 I C -1.147 175.058 176.117 0.147 0.000 1.066 181 I CA -0.601 60.773 61.300 0.122 0.000 1.053 181 I CB 0.924 39.008 38.000 0.140 0.000 1.241 181 I HN 0.690 nan 8.210 nan 0.000 0.421 182 c N 4.925 123.596 118.600 0.118 0.000 2.493 182 c HA 0.860 5.430 4.570 -0.000 0.000 0.326 182 c C 0.449 174.620 174.090 0.135 0.000 1.200 182 c CA -0.538 55.867 56.329 0.126 0.000 1.739 182 c CB 0.960 43.511 42.510 0.069 0.000 2.300 182 c HN 0.890 nan 8.230 nan 0.000 0.500 183 G N 0.855 109.750 108.800 0.159 0.000 2.470 183 G HA2 0.532 4.491 3.960 -0.000 0.000 0.320 183 G HA3 0.532 4.491 3.960 -0.000 0.000 0.320 183 G C -1.396 173.558 174.900 0.089 0.000 1.245 183 G CA -0.131 45.046 45.100 0.128 0.000 0.935 183 G HN 0.813 nan 8.290 nan 0.000 0.476 184 D N 0.596 121.027 120.400 0.051 0.000 2.350 184 D HA 0.421 5.061 4.640 -0.000 0.000 0.249 184 D C 0.545 176.877 176.300 0.054 0.000 1.119 184 D CA -0.012 54.008 54.000 0.033 0.000 0.886 184 D CB 0.861 41.652 40.800 -0.015 0.000 1.195 184 D HN 0.363 nan 8.370 nan 0.000 0.437 185 T N 0.797 115.378 114.554 0.045 0.000 2.864 185 T HA 0.286 4.636 4.350 -0.000 0.000 0.310 185 T C 0.083 174.808 174.700 0.041 0.000 1.040 185 T CA -0.846 61.281 62.100 0.044 0.000 0.977 185 T CB 1.059 69.929 68.868 0.003 0.000 0.976 185 T HN 0.406 nan 8.240 nan 0.000 0.459 186 D N 2.685 123.131 120.400 0.077 0.000 3.239 186 D HA -0.259 4.380 4.640 -0.000 0.000 0.186 186 D C 1.526 177.847 176.300 0.033 0.000 1.289 186 D CA 2.287 56.329 54.000 0.070 0.000 0.826 186 D CB -1.313 39.550 40.800 0.106 0.000 0.885 186 D HN 1.538 nan 8.370 nan 0.000 0.379 187 G N -0.928 107.884 108.800 0.020 0.000 2.143 187 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.248 187 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.248 187 G C 0.040 174.922 174.900 -0.030 0.000 0.991 187 G CA 0.341 45.436 45.100 -0.009 0.000 0.689 187 G HN 0.490 nan 8.290 nan 0.000 0.522 188 K N 0.786 121.178 120.400 -0.014 0.000 2.264 188 K HA 0.599 4.919 4.320 -0.000 0.000 0.277 188 K C -0.129 176.453 176.600 -0.031 0.000 1.067 188 K CA 0.020 56.281 56.287 -0.044 0.000 0.900 188 K CB 1.554 34.039 32.500 -0.024 0.000 1.124 188 K HN 0.154 nan 8.250 nan 0.000 0.469 189 S N 3.489 119.145 115.700 -0.073 0.000 2.540 189 S HA 0.508 4.978 4.470 -0.000 0.000 0.275 189 S C -2.792 171.730 174.600 -0.131 0.000 1.123 189 S CA -1.808 56.339 58.200 -0.089 0.000 0.907 189 S CB 1.160 64.297 63.200 -0.104 0.000 1.081 189 S HN 0.191 nan 8.310 nan 0.000 0.476 190 P HA 0.222 nan 4.420 nan 0.000 0.267 190 P C -0.578 176.562 177.300 -0.267 0.000 1.201 190 P CA -0.164 62.816 63.100 -0.201 0.000 0.775 190 P CB 0.388 31.928 31.700 -0.266 0.000 0.854 191 c N 2.502 120.937 118.600 -0.274 0.000 3.295 191 c HA 0.550 5.120 4.570 -0.000 0.000 0.370 191 c C -0.872 172.971 174.090 -0.412 0.000 1.974 191 c CA -0.741 55.314 56.329 -0.456 0.000 1.282 191 c CB 0.222 42.548 42.510 -0.307 0.000 2.380 191 c HN 0.391 nan 8.230 nan 0.000 0.443 192 F N 1.948 121.913 119.950 0.025 0.000 2.578 192 F HA 0.465 4.992 4.527 -0.000 0.000 0.376 192 F C 1.578 177.438 175.800 0.100 0.000 1.085 192 F CA 1.653 59.691 58.000 0.064 0.000 1.260 192 F CB -0.178 38.861 39.000 0.065 0.000 1.095 192 F HN 1.013 nan 8.300 nan 0.000 0.573 193 G N 1.906 110.883 108.800 0.295 0.000 2.259 193 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.217 193 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.217 193 G C 0.908 175.983 174.900 0.292 0.000 1.001 193 G CA 0.098 45.388 45.100 0.317 0.000 0.627 193 G HN 0.540 nan 8.290 nan 0.000 0.501 194 D N 1.305 121.793 120.400 0.147 0.000 2.347 194 D HA 0.181 4.821 4.640 -0.000 0.000 0.213 194 D C 1.357 177.687 176.300 0.050 0.000 0.985 194 D CA 0.800 54.854 54.000 0.089 0.000 0.879 194 D CB 0.009 40.794 40.800 -0.026 0.000 0.919 194 D HN 0.363 nan 8.370 nan 0.000 0.526 195 S N -0.271 115.472 115.700 0.071 0.000 2.817 195 S HA 0.134 4.604 4.470 -0.000 0.000 0.333 195 S C 1.620 176.201 174.600 -0.031 0.000 1.227 195 S CA 0.983 59.221 58.200 0.064 0.000 1.027 195 S CB 0.435 63.731 63.200 0.160 0.000 0.732 195 S HN 0.529 nan 8.310 nan 0.000 0.499 196 G N 2.478 111.243 108.800 -0.058 0.000 2.253 196 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.251 196 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.251 196 G C 0.488 175.389 174.900 0.002 0.000 0.998 196 G CA 0.158 45.218 45.100 -0.067 0.000 0.621 196 G HN 1.226 nan 8.290 nan 0.000 0.524 197 G N 1.042 109.860 108.800 0.030 0.000 2.664 197 G HA2 0.488 4.448 3.960 -0.000 0.000 0.242 197 G HA3 0.488 4.448 3.960 -0.000 0.000 0.242 197 G C -1.949 173.023 174.900 0.119 0.000 1.225 197 G CA 0.039 45.182 45.100 0.072 0.000 0.849 197 G HN 0.371 nan 8.290 nan 0.000 0.581 198 P HA 0.255 nan 4.420 nan 0.000 0.279 198 P C -1.089 176.353 177.300 0.236 0.000 1.239 198 P CA -0.472 62.725 63.100 0.162 0.000 0.789 198 P CB 0.975 32.791 31.700 0.194 0.000 0.933 199 F N 4.782 124.714 119.950 -0.030 0.000 2.366 199 F HA 0.402 4.929 4.527 -0.000 0.000 0.366 199 F C -0.720 174.958 175.800 -0.205 0.000 1.096 199 F CA -1.410 56.497 58.000 -0.155 0.000 1.060 199 F CB 0.597 39.331 39.000 -0.445 0.000 1.282 199 F HN 0.093 nan 8.300 nan 0.000 0.450 200 V N 4.811 124.601 119.914 -0.208 0.000 2.769 200 V HA 0.582 4.702 4.120 -0.000 0.000 0.312 200 V C -0.784 175.130 176.094 -0.300 0.000 1.061 200 V CA -1.043 61.078 62.300 -0.297 0.000 0.931 200 V CB 2.101 33.786 31.823 -0.229 0.000 1.010 200 V HN 0.502 nan 8.190 nan 0.000 0.433 201 L N 4.157 125.176 121.223 -0.339 0.000 2.433 201 L HA 0.243 4.582 4.340 -0.000 0.000 0.284 201 L C 1.678 178.480 176.870 -0.113 0.000 1.120 201 L CA 0.023 54.725 54.840 -0.231 0.000 0.879 201 L CB 0.802 42.704 42.059 -0.262 0.000 1.232 201 L HN 0.955 nan 8.230 nan 0.000 0.454 202 S N 1.228 116.917 115.700 -0.018 0.000 2.359 202 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 202 S C 0.930 175.525 174.600 -0.008 0.000 1.035 202 S CA 1.129 59.346 58.200 0.029 0.000 1.018 202 S CB -0.234 63.029 63.200 0.105 0.000 0.876 202 S HN 0.871 nan 8.310 nan 0.000 0.448 207 N N 1.857 120.511 118.700 -0.077 0.000 2.716 207 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 207 N C -1.071 174.339 175.510 -0.166 0.000 1.033 207 N CA 0.426 53.413 53.050 -0.105 0.000 0.727 207 N CB -0.477 37.973 38.487 -0.062 0.000 0.950 207 N HN 0.243 nan 8.380 nan 0.000 0.541 208 L N 1.759 122.862 121.223 -0.200 0.000 2.296 208 L HA 0.419 4.759 4.340 -0.000 0.000 0.286 208 L C 0.220 176.903 176.870 -0.312 0.000 1.023 208 L CA -0.606 54.096 54.840 -0.230 0.000 0.812 208 L CB 1.564 43.485 42.059 -0.230 0.000 1.223 208 L HN 0.153 nan 8.230 nan 0.000 0.421 209 L N 6.079 127.130 121.223 -0.286 0.000 2.313 209 L HA 0.177 4.517 4.340 -0.000 0.000 0.282 209 L C 0.967 177.668 176.870 -0.282 0.000 1.092 209 L CA 0.165 54.841 54.840 -0.274 0.000 0.831 209 L CB 1.061 42.999 42.059 -0.203 0.000 1.159 209 L HN 0.724 nan 8.230 nan 0.000 0.442 210 I N 0.693 121.055 120.570 -0.347 0.000 4.187 210 I HA 0.450 4.620 4.170 -0.000 0.000 0.326 210 I C 0.606 176.657 176.117 -0.111 0.000 1.302 210 I CA -0.130 60.954 61.300 -0.361 0.000 1.196 210 I CB 0.774 38.319 38.000 -0.757 0.000 1.095 210 I HN 0.515 nan 8.210 nan 0.000 0.411 211 G N 0.759 109.558 108.800 -0.001 0.000 2.704 211 G HA2 0.603 4.563 3.960 -0.000 0.000 0.293 211 G HA3 0.603 4.563 3.960 -0.000 0.000 0.293 211 G C -1.763 173.281 174.900 0.239 0.000 1.421 211 G CA -0.434 44.767 45.100 0.169 0.000 0.870 211 G HN -0.130 nan 8.290 nan 0.000 0.492 212 V N 0.975 121.046 119.914 0.261 0.000 2.444 212 V HA 0.350 4.470 4.120 -0.000 0.000 0.294 212 V C 0.365 176.550 176.094 0.152 0.000 1.022 212 V CA -0.723 61.684 62.300 0.179 0.000 0.850 212 V CB 1.578 33.435 31.823 0.056 0.000 0.992 212 V HN 0.662 nan 8.190 nan 0.000 0.426 213 V N 4.224 124.158 119.914 0.035 0.000 2.557 213 V HA 0.053 4.173 4.120 -0.000 0.000 0.301 213 V C 1.200 177.135 176.094 -0.265 0.000 1.026 213 V CA 1.357 63.407 62.300 -0.416 0.000 1.137 213 V CB 0.862 32.488 31.823 -0.329 0.000 0.917 213 V HN 1.075 nan 8.190 nan 0.000 0.484 214 S N 4.410 119.831 115.700 -0.466 0.000 2.891 214 S HA 0.416 4.886 4.470 -0.000 0.000 0.247 214 S C -0.019 174.311 174.600 -0.451 0.000 1.063 214 S CA 0.019 58.064 58.200 -0.258 0.000 0.857 214 S CB 0.427 63.481 63.200 -0.243 0.000 0.800 214 S HN 0.726 nan 8.310 nan 0.000 0.540 215 F N -0.360 119.238 119.950 -0.587 0.000 2.665 215 F HA 0.788 5.314 4.527 -0.000 0.000 0.308 215 F C -0.365 175.197 175.800 -0.396 0.000 1.112 215 F CA -1.237 56.376 58.000 -0.645 0.000 0.972 215 F CB 0.788 39.216 39.000 -0.953 0.000 1.295 215 F HN -0.108 nan 8.300 nan 0.000 0.440 216 V N 1.442 121.311 119.914 -0.075 0.000 6.864 216 V HA 0.548 4.668 4.120 -0.000 0.000 0.260 216 V C 1.536 177.745 176.094 0.192 0.000 1.672 216 V CA 0.552 62.820 62.300 -0.054 0.000 0.602 216 V CB 0.685 32.365 31.823 -0.238 0.000 1.589 216 V HN 1.054 nan 8.190 nan 0.000 0.353 217 G N -1.177 107.635 108.800 0.019 0.000 2.608 217 G HA2 0.109 4.069 3.960 -0.000 0.000 0.210 217 G HA3 0.109 4.069 3.960 -0.000 0.000 0.210 217 G C 1.345 176.261 174.900 0.026 0.000 1.139 217 G CA 0.889 46.012 45.100 0.038 0.000 0.812 217 G HN 0.727 nan 8.290 nan 0.000 0.529 218 A N -0.001 122.807 122.820 -0.020 0.000 2.248 218 A HA 0.492 4.812 4.320 -0.000 0.000 0.210 218 A C 1.580 179.181 177.584 0.028 0.000 1.174 218 A CA 1.480 53.511 52.037 -0.010 0.000 0.750 218 A CB -0.753 18.217 19.000 -0.049 0.000 0.780 218 A HN 1.757 nan 8.150 nan 0.000 0.478 219 G N -2.686 106.157 108.800 0.072 0.000 2.660 219 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.247 219 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.247 219 G C 0.527 175.418 174.900 -0.014 0.000 1.328 219 G CA -0.413 44.749 45.100 0.103 0.000 0.884 219 G HN 0.625 nan 8.290 nan 0.000 0.531 220 c N -0.617 117.948 118.600 -0.059 0.000 2.512 220 c HA 0.271 4.841 4.570 -0.000 0.000 0.276 220 c C 1.911 175.953 174.090 -0.079 0.000 1.368 220 c CA 1.234 57.479 56.329 -0.140 0.000 1.755 220 c CB -0.727 41.652 42.510 -0.218 0.000 2.008 220 c HN 0.666 nan 8.230 nan 0.000 0.511 221 E N 1.261 121.438 120.200 -0.038 0.000 2.437 221 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 221 E C 1.387 177.975 176.600 -0.020 0.000 1.029 221 E CA 0.104 56.487 56.400 -0.028 0.000 0.948 221 E CB 0.124 29.815 29.700 -0.016 0.000 1.082 221 E HN 0.753 nan 8.360 nan 0.000 0.456 222 S N -0.859 114.826 115.700 -0.024 0.000 2.528 222 S HA 0.112 4.582 4.470 -0.000 0.000 0.219 222 S C 1.729 176.316 174.600 -0.021 0.000 0.985 222 S CA 0.328 58.515 58.200 -0.022 0.000 0.914 222 S CB 0.252 63.435 63.200 -0.030 0.000 0.776 222 S HN 0.347 nan 8.310 nan 0.000 0.526 223 G N 1.154 109.943 108.800 -0.018 0.000 2.184 223 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 223 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 223 G C 0.052 174.949 174.900 -0.005 0.000 0.975 223 G CA 0.243 45.339 45.100 -0.007 0.000 0.642 223 G HN 0.472 nan 8.290 nan 0.000 0.536 224 K N 0.903 121.292 120.400 -0.019 0.000 2.154 224 K HA 0.427 4.747 4.320 -0.000 0.000 0.264 224 K C -2.213 174.405 176.600 0.030 0.000 1.008 224 K CA -1.736 54.541 56.287 -0.018 0.000 0.937 224 K CB 0.951 33.404 32.500 -0.079 0.000 1.002 224 K HN 0.073 nan 8.250 nan 0.000 0.469 225 P HA 0.054 nan 4.420 nan 0.000 0.270 225 P C -0.513 176.869 177.300 0.137 0.000 1.223 225 P CA -0.326 62.855 63.100 0.136 0.000 0.785 225 P CB 0.512 32.327 31.700 0.192 0.000 0.923 226 V N 1.407 121.310 119.914 -0.019 0.000 2.581 226 V HA 0.653 4.773 4.120 -0.000 0.000 0.303 226 V C 0.792 176.607 176.094 -0.464 0.000 1.041 226 V CA -0.305 61.830 62.300 -0.276 0.000 0.907 226 V CB 1.684 33.241 31.823 -0.443 0.000 0.994 226 V HN 0.745 nan 8.190 nan 0.000 0.442 227 G N 2.454 110.632 108.800 -1.035 0.000 2.410 227 G HA2 0.709 4.669 3.960 -0.000 0.000 0.330 227 G HA3 0.709 4.669 3.960 -0.000 0.000 0.330 227 G C -1.447 172.771 174.900 -1.138 0.000 1.142 227 G CA -0.199 44.168 45.100 -1.221 0.000 0.902 227 G HN 0.363 nan 8.290 nan 0.000 0.491 228 F N -0.582 119.033 119.950 -0.559 0.000 2.599 228 F HA 0.451 4.978 4.527 -0.000 0.000 0.311 228 F C 0.489 176.207 175.800 -0.136 0.000 1.076 228 F CA -0.861 56.945 58.000 -0.323 0.000 0.937 228 F CB 2.234 41.102 39.000 -0.220 0.000 1.282 228 F HN 0.319 nan 8.300 nan 0.000 0.460 229 S N 1.295 117.066 115.700 0.117 0.000 2.510 229 S HA 0.234 4.704 4.470 -0.000 0.000 0.279 229 S C 0.076 174.809 174.600 0.221 0.000 1.284 229 S CA -0.598 57.694 58.200 0.154 0.000 1.059 229 S CB 0.393 63.602 63.200 0.015 0.000 0.901 229 S HN 0.523 nan 8.310 nan 0.000 0.491 230 R N 3.288 123.942 120.500 0.255 0.000 2.291 230 R HA 0.171 4.511 4.340 -0.000 0.000 0.333 230 R C 0.737 177.180 176.300 0.237 0.000 1.082 230 R CA -0.196 56.023 56.100 0.199 0.000 0.948 230 R CB 0.004 30.388 30.300 0.140 0.000 1.009 230 R HN 0.556 nan 8.270 nan 0.000 0.460 231 V N 3.304 123.327 119.914 0.182 0.000 2.392 231 V HA -0.277 3.842 4.120 -0.000 0.000 0.249 231 V C 2.306 178.486 176.094 0.142 0.000 1.059 231 V CA 2.427 64.831 62.300 0.174 0.000 1.051 231 V CB -0.597 31.260 31.823 0.056 0.000 0.658 231 V HN 0.961 nan 8.190 nan 0.000 0.455 232 T N -3.052 111.568 114.554 0.110 0.000 2.929 232 T HA -0.150 4.200 4.350 -0.000 0.000 0.271 232 T C 1.757 176.456 174.700 -0.000 0.000 1.085 232 T CA 1.573 63.718 62.100 0.075 0.000 1.125 232 T CB -0.349 68.580 68.868 0.102 0.000 0.874 232 T HN 0.412 nan 8.240 nan 0.000 0.494 233 S N 0.232 115.886 115.700 -0.077 0.000 2.527 233 S HA 0.177 4.647 4.470 -0.000 0.000 0.222 233 S C 0.262 174.526 174.600 -0.560 0.000 0.985 233 S CA 0.017 58.012 58.200 -0.342 0.000 0.921 233 S CB -0.258 62.643 63.200 -0.498 0.000 0.772 233 S HN 0.712 nan 8.310 nan 0.000 0.529 234 Y N -0.575 119.777 120.300 0.087 0.000 2.707 234 Y HA 0.384 4.934 4.550 -0.000 0.000 0.249 234 Y C 1.481 177.498 175.900 0.196 0.000 1.166 234 Y CA -0.478 57.717 58.100 0.159 0.000 1.184 234 Y CB -0.006 38.528 38.460 0.123 0.000 1.240 234 Y HN 0.127 nan 8.280 nan 0.000 0.547 235 M N -0.022 119.688 119.600 0.182 0.000 2.296 235 M HA -0.159 4.321 4.480 -0.000 0.000 0.265 235 M C 1.163 177.554 176.300 0.152 0.000 1.064 235 M CA 1.325 56.701 55.300 0.127 0.000 1.109 235 M CB -0.493 32.149 32.600 0.070 0.000 1.396 235 M HN 0.325 nan 8.290 nan 0.000 0.430 236 D N -1.230 119.266 120.400 0.160 0.000 2.097 236 D HA -0.193 4.446 4.640 -0.000 0.000 0.197 236 D C 1.725 178.126 176.300 0.170 0.000 0.984 236 D CA 1.036 55.121 54.000 0.142 0.000 0.826 236 D CB -0.317 40.556 40.800 0.122 0.000 0.973 236 D HN 0.515 nan 8.370 nan 0.000 0.460 237 W N 2.164 123.518 121.300 0.090 0.000 2.338 237 W HA -0.168 4.492 4.660 -0.000 0.000 0.304 237 W C 2.095 178.631 176.519 0.028 0.000 1.212 237 W CA 1.278 58.672 57.345 0.082 0.000 1.264 237 W CB -0.365 29.222 29.460 0.211 0.000 1.142 237 W HN -0.126 nan 8.180 nan 0.000 0.512 238 I N 0.356 121.009 120.570 0.139 0.000 2.226 238 I HA -0.341 3.828 4.170 -0.000 0.000 0.245 238 I C 2.410 178.419 176.117 -0.179 0.000 1.100 238 I CA 1.677 62.903 61.300 -0.124 0.000 1.374 238 I CB -0.798 37.211 38.000 0.014 0.000 1.057 238 I HN 0.106 nan 8.210 nan 0.000 0.413 239 Q N 0.284 120.078 119.800 -0.010 0.000 2.123 239 Q HA -0.205 4.135 4.340 -0.000 0.000 0.199 239 Q C 2.246 178.177 176.000 -0.116 0.000 0.966 239 Q CA 1.148 56.958 55.803 0.012 0.000 0.845 239 Q CB -0.096 28.697 28.738 0.093 0.000 0.907 239 Q HN 0.549 nan 8.270 nan 0.000 0.439 240 Q N 0.579 120.292 119.800 -0.146 0.000 2.030 240 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 240 Q C 1.600 177.438 176.000 -0.269 0.000 0.986 240 Q CA 1.658 57.357 55.803 -0.174 0.000 0.843 240 Q CB -0.138 28.501 28.738 -0.166 0.000 0.904 240 Q HN 0.402 nan 8.270 nan 0.000 0.420 241 N N -0.597 117.820 118.700 -0.470 0.000 2.331 241 N HA -0.098 4.641 4.740 -0.000 0.000 0.180 241 N C 1.657 176.863 175.510 -0.506 0.000 1.019 241 N CA 1.597 54.333 53.050 -0.524 0.000 0.881 241 N CB 0.133 38.094 38.487 -0.877 0.000 0.972 241 N HN 0.325 nan 8.380 nan 0.000 0.435 242 T N -4.116 110.073 114.554 -0.607 0.000 3.054 242 T HA 0.237 4.587 4.350 -0.000 0.000 0.259 242 T C 1.641 176.198 174.700 -0.239 0.000 1.092 242 T CA 0.524 62.167 62.100 -0.762 0.000 1.121 242 T CB 0.067 68.364 68.868 -0.953 0.000 0.912 242 T HN 0.209 nan 8.240 nan 0.000 0.489 243 G N 2.313 111.004 108.800 -0.181 0.000 2.148 243 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.254 243 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.254 243 G C 0.075 174.921 174.900 -0.091 0.000 0.981 243 G CA 0.311 45.359 45.100 -0.087 0.000 0.670 243 G HN 1.028 nan 8.290 nan 0.000 0.528 244 I N -2.583 117.904 120.570 -0.138 0.000 2.603 244 I HA 0.877 5.047 4.170 -0.000 0.000 0.300 244 I C -0.312 175.616 176.117 -0.316 0.000 1.017 244 I CA -1.598 59.564 61.300 -0.230 0.000 1.098 244 I CB 1.759 39.572 38.000 -0.312 0.000 1.279 244 I HN -0.162 nan 8.210 nan 0.000 0.437 245 K N 4.185 124.375 120.400 -0.351 0.000 2.156 245 K HA 0.637 4.957 4.320 -0.000 0.000 0.271 245 K C -1.219 175.058 176.600 -0.537 0.000 0.995 245 K CA -0.064 56.056 56.287 -0.278 0.000 0.890 245 K CB 1.308 33.733 32.500 -0.126 0.000 1.073 245 K HN 0.402 nan 8.250 nan 0.000 0.454 246 F N 0.000 119.949 119.950 -0.002 0.000 2.286 246 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 246 F CA 0.000 58.004 58.000 0.006 0.000 1.383 246 F CB 0.000 39.004 39.000 0.006 0.000 1.145 246 F HN 0.000 nan 8.300 nan 0.000 0.574