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 2vae_1_H DATA FIRST_RESID 7 DATA SEQUENCE VIKEFMRFKV RMEGSVNGHE FEIEGEGEGR PYEGTQTAKL KVTKGGPLPF DATA SEQUENCE AWDILSPQFX XXSKVYVKHP ADIPDYKKLS FPEGFKWERV MNFEDGGVVT DATA SEQUENCE VTQDSSLQDG CFIYKVKFIG VNFPSDGPVM QKKTMGWEPS TERLYPRDGV DATA SEQUENCE LKGEIHKALK LKDGGHYLVE FKSIYMAKKP VQLPGYYYVD SKLDITSHNE DATA SEQUENCE DYTIVEQYER AEGRHHLFL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.082 176.094 -0.020 0.000 1.182 7 V CA 0.000 62.318 62.300 0.030 0.000 1.235 7 V CB 0.000 31.864 31.823 0.069 0.000 1.184 8 I N 4.356 124.949 120.570 0.038 0.000 2.291 8 I HA 0.478 4.647 4.170 -0.001 0.000 0.290 8 I C 0.151 176.362 176.117 0.156 0.000 1.050 8 I CA -0.480 60.824 61.300 0.006 0.000 1.245 8 I CB 1.085 39.096 38.000 0.018 0.000 1.405 8 I HN 0.175 nan 8.210 nan 0.000 0.478 9 K N 5.248 125.692 120.400 0.072 0.000 2.102 9 K HA 0.229 4.549 4.320 -0.001 0.000 0.244 9 K C 0.929 177.695 176.600 0.277 0.000 1.021 9 K CA -0.430 55.948 56.287 0.152 0.000 0.913 9 K CB 0.835 33.386 32.500 0.084 0.000 1.062 9 K HN 0.470 nan 8.250 nan 0.000 0.485 10 E N 0.069 120.438 120.200 0.282 0.000 2.204 10 E HA -0.134 4.216 4.350 -0.001 0.000 0.195 10 E C -0.083 176.726 176.600 0.348 0.000 0.990 10 E CA 0.966 57.575 56.400 0.348 0.000 0.821 10 E CB 0.018 29.856 29.700 0.230 0.000 0.750 10 E HN 0.295 nan 8.360 nan 0.000 0.477 11 F N 0.741 120.778 119.950 0.144 0.000 2.507 11 F HA 0.406 4.932 4.527 -0.000 0.000 0.325 11 F C -0.917 174.948 175.800 0.108 0.000 1.116 11 F CA -0.897 57.187 58.000 0.141 0.000 0.930 11 F CB 1.092 40.153 39.000 0.102 0.000 1.146 11 F HN -0.313 nan 8.300 nan 0.000 0.447 12 M N 6.112 125.345 119.600 -0.612 0.000 2.433 12 M HA 0.441 4.920 4.480 -0.001 0.000 0.290 12 M C -0.732 175.293 176.300 -0.458 0.000 1.173 12 M CA -0.494 54.538 55.300 -0.447 0.000 0.905 12 M CB 2.814 35.288 32.600 -0.211 0.000 1.692 12 M HN 0.644 nan 8.290 nan 0.000 0.462 13 R N 1.531 121.837 120.500 -0.324 0.000 2.596 13 R HA 0.852 5.191 4.340 -0.001 0.000 0.267 13 R C -0.952 175.411 176.300 0.105 0.000 1.026 13 R CA -0.443 55.567 56.100 -0.150 0.000 1.087 13 R CB 1.521 31.749 30.300 -0.120 0.000 1.132 13 R HN 0.622 nan 8.270 nan 0.000 0.531 14 F N -1.762 118.185 119.950 -0.005 0.000 2.626 14 F HA 0.610 5.137 4.527 -0.000 0.000 0.311 14 F C -1.180 174.560 175.800 -0.101 0.000 1.088 14 F CA -1.273 56.669 58.000 -0.097 0.000 0.949 14 F CB 1.476 40.296 39.000 -0.300 0.000 1.322 14 F HN 0.130 nan 8.300 nan 0.000 0.461 15 K N 1.897 122.381 120.400 0.140 0.000 2.259 15 K HA 0.765 5.085 4.320 -0.001 0.000 0.252 15 K C -1.772 174.992 176.600 0.275 0.000 0.936 15 K CA -1.267 55.102 56.287 0.137 0.000 0.810 15 K CB 2.812 35.358 32.500 0.078 0.000 1.143 15 K HN 0.655 nan 8.250 nan 0.000 0.427 16 V N 2.451 122.566 119.914 0.336 0.000 2.841 16 V HA 0.578 4.698 4.120 -0.001 0.000 0.310 16 V C -1.612 174.676 176.094 0.324 0.000 1.090 16 V CA -0.724 61.833 62.300 0.428 0.000 0.930 16 V CB 2.007 34.238 31.823 0.681 0.000 1.014 16 V HN 0.808 nan 8.190 nan 0.000 0.425 17 R N 5.641 126.319 120.500 0.296 0.000 2.628 17 R HA 0.727 5.067 4.340 -0.001 0.000 0.288 17 R C -1.292 175.155 176.300 0.244 0.000 0.980 17 R CA -0.614 55.632 56.100 0.242 0.000 0.891 17 R CB 1.959 32.355 30.300 0.160 0.000 1.188 17 R HN 0.854 nan 8.270 nan 0.000 0.450 18 M N 3.234 122.995 119.600 0.269 0.000 2.326 18 M HA 0.402 4.881 4.480 -0.001 0.000 0.306 18 M C -1.439 174.925 176.300 0.107 0.000 1.054 18 M CA -0.439 54.981 55.300 0.200 0.000 0.922 18 M CB 2.100 34.876 32.600 0.293 0.000 1.632 18 M HN 0.657 nan 8.290 nan 0.000 0.436 19 E N 2.816 123.016 120.200 0.000 0.000 2.151 19 E HA 0.675 5.024 4.350 -0.001 0.000 0.275 19 E C -0.538 175.915 176.600 -0.246 0.000 0.936 19 E CA -0.594 55.739 56.400 -0.113 0.000 0.777 19 E CB 2.142 31.798 29.700 -0.074 0.000 1.108 19 E HN 0.875 nan 8.360 nan 0.000 0.401 20 G N 0.807 109.211 108.800 -0.660 0.000 2.725 20 G HA2 0.564 4.524 3.960 -0.001 0.000 0.288 20 G HA3 0.564 4.524 3.960 -0.001 0.000 0.288 20 G C -1.304 173.051 174.900 -0.908 0.000 1.399 20 G CA -0.500 44.141 45.100 -0.765 0.000 0.859 20 G HN 0.332 nan 8.290 nan 0.000 0.479 21 S N -1.473 114.101 115.700 -0.209 0.000 2.533 21 S HA 0.670 5.140 4.470 -0.001 0.000 0.271 21 S C -1.576 173.210 174.600 0.310 0.000 1.143 21 S CA -0.465 57.781 58.200 0.077 0.000 0.891 21 S CB 1.856 65.071 63.200 0.024 0.000 1.105 21 S HN 0.938 nan 8.310 nan 0.000 0.468 22 V N 4.679 124.771 119.914 0.297 0.000 2.569 22 V HA 0.484 4.603 4.120 -0.001 0.000 0.301 22 V C -0.398 175.770 176.094 0.123 0.000 1.044 22 V CA -0.849 61.490 62.300 0.066 0.000 0.874 22 V CB 1.493 32.934 31.823 -0.637 0.000 1.002 22 V HN 1.042 nan 8.190 nan 0.000 0.424 23 N N 3.800 122.590 118.700 0.151 0.000 2.716 23 N HA -0.220 4.519 4.740 -0.001 0.000 0.250 23 N C 1.177 176.774 175.510 0.145 0.000 1.033 23 N CA 1.981 55.117 53.050 0.144 0.000 0.727 23 N CB -0.945 37.627 38.487 0.142 0.000 0.950 23 N HN 1.558 nan 8.380 nan 0.000 0.541 24 G N -1.704 107.178 108.800 0.136 0.000 2.199 24 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.254 24 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.254 24 G C -0.109 174.883 174.900 0.152 0.000 0.982 24 G CA 0.532 45.702 45.100 0.116 0.000 0.632 24 G HN 0.852 nan 8.290 nan 0.000 0.529 25 H N 1.781 120.948 119.070 0.161 0.000 2.705 25 H HA 0.601 5.156 4.556 -0.001 0.000 0.291 25 H C 0.349 175.863 175.328 0.310 0.000 1.085 25 H CA -0.214 55.972 56.048 0.230 0.000 1.357 25 H CB 0.405 30.342 29.762 0.293 0.000 1.419 25 H HN 0.455 nan 8.280 nan 0.000 0.462 26 E N 4.890 125.057 120.200 -0.056 0.000 2.313 26 E HA 0.308 4.658 4.350 -0.001 0.000 0.272 26 E C -0.898 175.785 176.600 0.139 0.000 1.038 26 E CA -0.575 55.821 56.400 -0.006 0.000 0.863 26 E CB 1.346 30.997 29.700 -0.083 0.000 1.060 26 E HN 0.518 nan 8.360 nan 0.000 0.402 27 F N -1.410 118.614 119.950 0.123 0.000 2.711 27 F HA 0.559 5.086 4.527 -0.000 0.000 0.313 27 F C -1.027 174.849 175.800 0.127 0.000 1.141 27 F CA -1.122 56.971 58.000 0.155 0.000 0.941 27 F CB 1.338 40.497 39.000 0.264 0.000 1.349 27 F HN 0.205 nan 8.300 nan 0.000 0.464 28 E N 1.621 122.006 120.200 0.310 0.000 2.293 28 E HA 0.720 5.070 4.350 -0.001 0.000 0.270 28 E C -1.503 175.297 176.600 0.333 0.000 0.879 28 E CA -0.821 55.715 56.400 0.226 0.000 0.756 28 E CB 3.393 33.171 29.700 0.131 0.000 1.208 28 E HN 0.604 nan 8.360 nan 0.000 0.428 29 I N 1.663 122.434 120.570 0.334 0.000 2.686 29 I HA 0.312 4.482 4.170 -0.001 0.000 0.295 29 I C -0.631 175.643 176.117 0.262 0.000 1.114 29 I CA -0.555 60.948 61.300 0.338 0.000 1.038 29 I CB 2.227 40.521 38.000 0.490 0.000 1.238 29 I HN 0.413 nan 8.210 nan 0.000 0.420 30 E N 2.937 123.246 120.200 0.183 0.000 2.288 30 E HA 0.809 5.159 4.350 -0.001 0.000 0.268 30 E C -0.572 176.085 176.600 0.094 0.000 0.885 30 E CA -0.846 55.643 56.400 0.148 0.000 0.767 30 E CB 3.010 32.777 29.700 0.112 0.000 1.220 30 E HN 0.782 nan 8.360 nan 0.000 0.427 31 G N 0.949 109.808 108.800 0.099 0.000 2.548 31 G HA2 0.519 4.479 3.960 -0.001 0.000 0.301 31 G HA3 0.519 4.479 3.960 -0.001 0.000 0.301 31 G C -1.657 173.262 174.900 0.033 0.000 1.349 31 G CA -0.721 44.403 45.100 0.040 0.000 0.792 31 G HN 0.569 nan 8.290 nan 0.000 0.481 32 E N -1.626 118.528 120.200 -0.077 0.000 2.430 32 E HA 0.746 5.096 4.350 -0.001 0.000 0.279 32 E C -0.372 175.881 176.600 -0.578 0.000 1.003 32 E CA -0.946 55.295 56.400 -0.265 0.000 0.801 32 E CB 1.994 31.585 29.700 -0.182 0.000 1.313 32 E HN 1.331 nan 8.360 nan 0.000 0.459 33 G N 0.092 108.184 108.800 -1.180 0.000 2.663 33 G HA2 0.619 4.579 3.960 -0.001 0.000 0.299 33 G HA3 0.619 4.579 3.960 -0.001 0.000 0.299 33 G C -1.629 172.767 174.900 -0.842 0.000 1.372 33 G CA -0.503 43.833 45.100 -1.274 0.000 0.781 33 G HN 0.822 nan 8.290 nan 0.000 0.491 34 E N -1.858 118.089 120.200 -0.422 0.000 2.416 34 E HA 0.687 5.037 4.350 -0.001 0.000 0.280 34 E C -0.354 176.181 176.600 -0.108 0.000 1.055 34 E CA -0.676 55.602 56.400 -0.204 0.000 0.825 34 E CB 1.590 31.255 29.700 -0.059 0.000 1.312 34 E HN 1.827 nan 8.360 nan 0.000 0.452 35 G N 0.300 109.071 108.800 -0.049 0.000 2.325 35 G HA2 0.335 4.294 3.960 -0.001 0.000 0.295 35 G HA3 0.335 4.294 3.960 -0.001 0.000 0.295 35 G C -1.606 173.507 174.900 0.353 0.000 1.274 35 G CA -1.028 44.154 45.100 0.137 0.000 0.857 35 G HN 0.305 nan 8.290 nan 0.000 0.499 36 R N 0.801 121.542 120.500 0.401 0.000 2.363 36 R HA 0.334 4.673 4.340 -0.001 0.000 0.297 36 R C -2.257 174.223 176.300 0.300 0.000 1.208 36 R CA -1.608 54.701 56.100 0.348 0.000 1.121 36 R CB 2.029 32.510 30.300 0.301 0.000 1.124 36 R HN 0.182 nan 8.270 nan 0.000 0.561 37 P HA -0.113 nan 4.420 nan 0.000 0.218 37 P C 0.499 177.646 177.300 -0.256 0.000 1.148 37 P CA 1.278 64.237 63.100 -0.234 0.000 0.822 37 P CB 0.088 31.407 31.700 -0.634 0.000 0.784 38 Y N -0.887 119.468 120.300 0.091 0.000 2.511 38 Y HA 0.096 4.646 4.550 -0.001 0.000 0.279 38 Y C 1.840 177.796 175.900 0.092 0.000 1.157 38 Y CA 0.453 58.602 58.100 0.083 0.000 1.300 38 Y CB -0.337 38.164 38.460 0.068 0.000 1.052 38 Y HN 0.058 nan 8.280 nan 0.000 0.529 39 E N -0.949 119.381 120.200 0.218 0.000 2.473 39 E HA 0.202 4.551 4.350 -0.001 0.000 0.204 39 E C 1.401 178.078 176.600 0.128 0.000 0.994 39 E CA 0.411 56.913 56.400 0.171 0.000 0.945 39 E CB 0.619 30.427 29.700 0.180 0.000 0.990 39 E HN 0.374 nan 8.360 nan 0.000 0.493 40 G N 2.501 111.375 108.800 0.124 0.000 2.160 40 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.244 40 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.244 40 G C 0.282 175.209 174.900 0.044 0.000 1.022 40 G CA 0.676 45.823 45.100 0.079 0.000 0.741 40 G HN 0.323 nan 8.290 nan 0.000 0.508 41 T N -2.548 112.053 114.554 0.078 0.000 2.893 41 T HA 0.797 5.146 4.350 -0.001 0.000 0.291 41 T C -0.669 173.979 174.700 -0.086 0.000 1.028 41 T CA 0.177 62.255 62.100 -0.037 0.000 0.995 41 T CB 2.520 71.464 68.868 0.127 0.000 1.051 41 T HN 1.396 nan 8.240 nan 0.000 0.470 42 Q N 0.141 119.759 119.800 -0.303 0.000 2.527 42 Q HA 0.646 4.985 4.340 -0.001 0.000 0.280 42 Q C -1.411 174.488 176.000 -0.167 0.000 0.977 42 Q CA -1.206 54.434 55.803 -0.272 0.000 0.837 42 Q CB 1.508 29.906 28.738 -0.565 0.000 1.454 42 Q HN 0.837 nan 8.270 nan 0.000 0.387 43 T N -1.491 113.058 114.554 -0.007 0.000 2.930 43 T HA 0.967 5.317 4.350 -0.001 0.000 0.290 43 T C -0.599 174.127 174.700 0.044 0.000 1.052 43 T CA -0.335 61.819 62.100 0.091 0.000 1.017 43 T CB 1.924 70.879 68.868 0.145 0.000 1.137 43 T HN 1.022 nan 8.240 nan 0.000 0.511 44 A N 0.971 123.845 122.820 0.091 0.000 2.572 44 A HA 0.831 5.151 4.320 -0.001 0.000 0.295 44 A C -1.085 176.513 177.584 0.023 0.000 1.072 44 A CA -1.037 51.028 52.037 0.047 0.000 0.691 44 A CB 1.826 20.999 19.000 0.289 0.000 1.291 44 A HN 1.010 nan 8.150 nan 0.000 0.404 45 K N 1.782 122.157 120.400 -0.042 0.000 2.507 45 K HA 0.613 4.933 4.320 -0.001 0.000 0.252 45 K C -1.706 174.852 176.600 -0.070 0.000 0.943 45 K CA -0.587 55.669 56.287 -0.051 0.000 0.808 45 K CB 0.975 33.439 32.500 -0.059 0.000 1.142 45 K HN 0.514 nan 8.250 nan 0.000 0.426 46 L N 3.398 124.565 121.223 -0.094 0.000 2.342 46 L HA 0.570 4.910 4.340 -0.001 0.000 0.271 46 L C -0.502 176.329 176.870 -0.065 0.000 1.008 46 L CA -0.739 54.040 54.840 -0.102 0.000 0.818 46 L CB 1.473 43.428 42.059 -0.174 0.000 1.296 46 L HN 0.688 nan 8.230 nan 0.000 0.427 47 K N 1.557 121.961 120.400 0.006 0.000 2.397 47 K HA 0.550 4.869 4.320 -0.001 0.000 0.253 47 K C -1.029 175.642 176.600 0.118 0.000 0.932 47 K CA -0.833 55.472 56.287 0.029 0.000 0.795 47 K CB 2.921 35.430 32.500 0.014 0.000 1.159 47 K HN 0.201 nan 8.250 nan 0.000 0.424 48 V N 2.856 122.852 119.914 0.136 0.000 2.470 48 V HA -0.006 4.113 4.120 -0.001 0.000 0.276 48 V C 1.347 177.525 176.094 0.140 0.000 1.040 48 V CA 0.351 62.765 62.300 0.191 0.000 1.008 48 V CB 0.636 32.567 31.823 0.179 0.000 0.990 48 V HN 1.037 nan 8.190 nan 0.000 0.477 49 T N 1.200 115.850 114.554 0.159 0.000 2.990 49 T HA 0.268 4.617 4.350 -0.001 0.000 0.250 49 T C 0.410 175.180 174.700 0.117 0.000 1.041 49 T CA -0.061 62.109 62.100 0.118 0.000 1.010 49 T CB 0.382 69.315 68.868 0.107 0.000 1.003 49 T HN 0.481 nan 8.240 nan 0.000 0.499 50 K N -0.291 120.203 120.400 0.156 0.000 2.523 50 K HA 0.494 4.813 4.320 -0.001 0.000 0.257 50 K C 0.184 176.912 176.600 0.214 0.000 0.932 50 K CA -0.091 56.283 56.287 0.145 0.000 0.812 50 K CB 1.441 34.007 32.500 0.110 0.000 1.326 50 K HN 0.209 nan 8.250 nan 0.000 0.433 51 G N 1.345 110.258 108.800 0.188 0.000 2.143 51 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.249 51 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.249 51 G C 0.209 175.320 174.900 0.353 0.000 0.981 51 G CA -0.018 45.248 45.100 0.276 0.000 0.665 51 G HN 0.853 nan 8.290 nan 0.000 0.528 52 G N 0.158 109.079 108.800 0.202 0.000 2.451 52 G HA2 0.732 4.692 3.960 -0.001 0.000 0.303 52 G HA3 0.732 4.692 3.960 -0.001 0.000 0.303 52 G C -1.230 173.721 174.900 0.085 0.000 1.166 52 G CA -0.491 44.678 45.100 0.116 0.000 0.884 52 G HN 0.328 nan 8.290 nan 0.000 0.514 53 P HA 0.251 nan 4.420 nan 0.000 0.275 53 P C -0.175 177.050 177.300 -0.126 0.000 1.228 53 P CA -0.397 62.687 63.100 -0.028 0.000 0.786 53 P CB 1.194 32.875 31.700 -0.031 0.000 0.927 54 L N 4.161 125.226 121.223 -0.264 0.000 2.453 54 L HA 0.153 4.493 4.340 -0.001 0.000 0.272 54 L C -1.235 175.249 176.870 -0.643 0.000 1.182 54 L CA -1.373 53.090 54.840 -0.629 0.000 0.858 54 L CB 0.143 41.533 42.059 -1.116 0.000 1.120 54 L HN 0.321 nan 8.230 nan 0.000 0.474 55 P HA 0.117 nan 4.420 nan 0.000 0.249 55 P C -0.862 176.314 177.300 -0.206 0.000 1.583 55 P CA 0.140 63.037 63.100 -0.339 0.000 0.988 55 P CB -0.233 31.314 31.700 -0.255 0.000 1.530 56 F N -2.846 116.933 119.950 -0.284 0.000 2.745 56 F HA 0.782 5.309 4.527 -0.000 0.000 0.316 56 F C -0.930 174.689 175.800 -0.301 0.000 1.155 56 F CA -2.308 55.513 58.000 -0.298 0.000 0.937 56 F CB 0.337 39.125 39.000 -0.352 0.000 1.361 56 F HN -0.194 nan 8.300 nan 0.000 0.472 57 A N 2.375 125.167 122.820 -0.047 0.000 2.491 57 A HA 0.070 4.390 4.320 -0.001 0.000 0.261 57 A C 0.755 178.295 177.584 -0.072 0.000 1.101 57 A CA -0.184 51.763 52.037 -0.149 0.000 0.772 57 A CB -0.388 18.536 19.000 -0.125 0.000 1.043 57 A HN 1.047 nan 8.150 nan 0.000 0.501 58 W N 2.868 123.930 121.300 -0.397 0.000 2.342 58 W HA -0.189 4.471 4.660 -0.000 0.000 0.297 58 W C 0.431 176.972 176.519 0.037 0.000 1.213 58 W CA 2.137 59.354 57.345 -0.214 0.000 1.251 58 W CB -0.122 29.157 29.460 -0.302 0.000 1.136 58 W HN 0.842 nan 8.180 nan 0.000 0.526 59 D N 1.094 121.545 120.400 0.086 0.000 2.190 59 D HA -0.243 4.397 4.640 -0.001 0.000 0.200 59 D C 2.000 178.488 176.300 0.313 0.000 0.992 59 D CA 2.210 56.293 54.000 0.138 0.000 0.854 59 D CB -0.658 40.033 40.800 -0.182 0.000 0.936 59 D HN 0.516 nan 8.370 nan 0.000 0.462 60 I N -2.286 118.421 120.570 0.230 0.000 2.676 60 I HA -0.117 4.053 4.170 -0.001 0.000 0.259 60 I C 1.893 178.209 176.117 0.331 0.000 1.194 60 I CA 0.862 62.441 61.300 0.466 0.000 1.473 60 I CB -0.248 37.969 38.000 0.362 0.000 1.096 60 I HN -0.094 nan 8.210 nan 0.000 0.443 61 L N 1.192 122.372 121.223 -0.072 0.000 2.307 61 L HA 0.005 4.345 4.340 -0.001 0.000 0.211 61 L C 2.906 179.657 176.870 -0.199 0.000 1.099 61 L CA 0.946 55.568 54.840 -0.364 0.000 0.816 61 L CB -0.521 41.067 42.059 -0.785 0.000 0.952 61 L HN 0.403 nan 8.230 nan 0.000 0.455 62 S N 0.739 116.486 115.700 0.077 0.000 2.370 62 S HA -0.076 4.394 4.470 -0.001 0.000 0.226 62 S C -0.746 174.062 174.600 0.346 0.000 1.033 62 S CA 0.867 59.327 58.200 0.434 0.000 1.011 62 S CB -1.787 61.800 63.200 0.646 0.000 0.852 62 S HN 0.248 nan 8.310 nan 0.000 0.457 63 P HA 0.143 nan 4.420 nan 0.000 0.245 63 P C 0.734 178.076 177.300 0.069 0.000 1.212 63 P CA 0.503 63.654 63.100 0.085 0.000 0.774 63 P CB -0.011 31.697 31.700 0.012 0.000 0.999 64 Q N -1.511 118.300 119.800 0.017 0.000 2.396 64 Q HA 0.165 4.505 4.340 -0.001 0.000 0.209 64 Q C 0.657 176.647 176.000 -0.016 0.000 0.906 64 Q CA 0.409 56.254 55.803 0.070 0.000 0.927 64 Q CB -0.331 28.373 28.738 -0.058 0.000 1.069 64 Q HN 0.281 nan 8.270 nan 0.000 0.523 70 K N 0.843 121.197 120.400 -0.077 0.000 2.487 70 K HA 0.164 4.484 4.320 -0.001 0.000 0.192 70 K C 1.649 178.195 176.600 -0.090 0.000 1.027 70 K CA 0.337 56.557 56.287 -0.111 0.000 1.054 70 K CB -0.035 32.296 32.500 -0.283 0.000 0.824 70 K HN 0.459 nan 8.250 nan 0.000 0.510 71 V N 0.463 120.351 119.914 -0.043 0.000 2.913 71 V HA -0.200 3.919 4.120 -0.001 0.000 0.260 71 V C 1.027 176.952 176.094 -0.281 0.000 1.098 71 V CA 1.410 63.587 62.300 -0.206 0.000 1.121 71 V CB -0.443 31.137 31.823 -0.405 0.000 0.714 71 V HN 0.258 nan 8.190 nan 0.000 0.487 72 Y N -0.852 119.363 120.300 -0.142 0.000 2.490 72 Y HA 0.234 4.784 4.550 -0.001 0.000 0.281 72 Y C 1.114 176.967 175.900 -0.077 0.000 1.174 72 Y CA -0.216 57.824 58.100 -0.101 0.000 1.295 72 Y CB 0.048 38.476 38.460 -0.053 0.000 1.062 72 Y HN 0.009 nan 8.280 nan 0.000 0.522 73 V N 2.060 122.005 119.914 0.051 0.000 2.599 73 V HA -0.114 4.006 4.120 -0.001 0.000 0.300 73 V C 0.474 176.605 176.094 0.061 0.000 1.034 73 V CA -0.563 61.748 62.300 0.019 0.000 1.115 73 V CB 0.742 32.557 31.823 -0.014 0.000 0.934 73 V HN 0.152 nan 8.190 nan 0.000 0.485 74 K N 3.987 124.385 120.400 -0.002 0.000 2.383 74 K HA 0.183 4.502 4.320 -0.001 0.000 0.286 74 K C -0.672 175.883 176.600 -0.074 0.000 1.051 74 K CA -0.161 56.143 56.287 0.029 0.000 0.974 74 K CB 0.069 32.587 32.500 0.029 0.000 0.968 74 K HN 0.783 nan 8.250 nan 0.000 0.475 75 H N 3.952 123.035 119.070 0.022 0.000 2.495 75 H HA 0.334 4.890 4.556 -0.001 0.000 0.348 75 H C -2.019 173.311 175.328 0.002 0.000 1.113 75 H CA -1.592 54.451 56.048 -0.007 0.000 1.195 75 H CB 1.267 31.000 29.762 -0.048 0.000 1.521 75 H HN 0.601 nan 8.280 nan 0.000 0.509 76 P HA 0.092 nan 4.420 nan 0.000 0.272 76 P C 0.242 177.575 177.300 0.055 0.000 1.240 76 P CA -0.377 62.752 63.100 0.048 0.000 0.791 76 P CB 0.992 32.699 31.700 0.011 0.000 0.978 77 A N 1.485 124.337 122.820 0.053 0.000 2.070 77 A HA -0.159 4.161 4.320 -0.001 0.000 0.220 77 A C 1.479 179.082 177.584 0.031 0.000 1.159 77 A CA 1.712 53.776 52.037 0.044 0.000 0.656 77 A CB -0.995 18.029 19.000 0.040 0.000 0.800 77 A HN 0.689 nan 8.150 nan 0.000 0.453 78 D N -0.719 119.706 120.400 0.042 0.000 2.339 78 D HA 0.091 4.731 4.640 -0.001 0.000 0.217 78 D C 0.230 176.541 176.300 0.018 0.000 1.050 78 D CA 0.007 54.041 54.000 0.055 0.000 0.856 78 D CB -0.222 40.651 40.800 0.121 0.000 0.922 78 D HN 0.433 nan 8.370 nan 0.000 0.518 79 I N 1.430 121.965 120.570 -0.059 0.000 2.354 79 I HA 0.252 4.422 4.170 -0.001 0.000 0.286 79 I C -2.405 173.606 176.117 -0.178 0.000 1.007 79 I CA -2.378 58.813 61.300 -0.182 0.000 1.167 79 I CB 1.832 39.618 38.000 -0.356 0.000 1.320 79 I HN -0.397 nan 8.210 nan 0.000 0.458 80 P HA -0.075 nan 4.420 nan 0.000 0.262 80 P C -0.537 176.591 177.300 -0.287 0.000 1.182 80 P CA 0.141 63.144 63.100 -0.162 0.000 0.761 80 P CB 0.432 32.070 31.700 -0.105 0.000 0.795 81 D N 2.778 122.998 120.400 -0.300 0.000 2.564 81 D HA 0.013 4.653 4.640 -0.001 0.000 0.226 81 D C 0.860 176.985 176.300 -0.291 0.000 1.149 81 D CA -0.532 53.149 54.000 -0.532 0.000 0.994 81 D CB -0.352 40.180 40.800 -0.448 0.000 1.029 81 D HN 0.299 nan 8.370 nan 0.000 0.517 82 Y N 3.443 123.517 120.300 -0.377 0.000 2.102 82 Y HA -0.278 4.272 4.550 -0.001 0.000 0.280 82 Y C 1.751 177.455 175.900 -0.326 0.000 1.178 82 Y CA 1.939 59.868 58.100 -0.284 0.000 1.146 82 Y CB 0.238 38.542 38.460 -0.260 0.000 0.968 82 Y HN 0.191 nan 8.280 nan 0.000 0.504 83 K N -0.087 120.049 120.400 -0.441 0.000 2.097 83 K HA -0.154 4.165 4.320 -0.001 0.000 0.205 83 K C 2.134 178.594 176.600 -0.234 0.000 1.050 83 K CA 1.644 57.524 56.287 -0.678 0.000 0.938 83 K CB -0.136 31.848 32.500 -0.860 0.000 0.718 83 K HN 0.307 nan 8.250 nan 0.000 0.442 84 K N 0.806 121.118 120.400 -0.148 0.000 2.103 84 K HA -0.040 4.280 4.320 -0.001 0.000 0.204 84 K C 2.052 178.714 176.600 0.103 0.000 1.052 84 K CA 0.878 57.191 56.287 0.043 0.000 0.945 84 K CB -0.064 32.396 32.500 -0.066 0.000 0.722 84 K HN 0.078 nan 8.250 nan 0.000 0.443 85 L N 1.324 122.518 121.223 -0.049 0.000 2.191 85 L HA -0.165 4.175 4.340 -0.001 0.000 0.212 85 L C 2.471 179.291 176.870 -0.084 0.000 1.103 85 L CA 1.121 55.932 54.840 -0.048 0.000 0.769 85 L CB -0.524 41.482 42.059 -0.088 0.000 0.908 85 L HN 0.250 nan 8.230 nan 0.000 0.438 86 S N -0.700 114.875 115.700 -0.207 0.000 2.474 86 S HA -0.062 4.407 4.470 -0.001 0.000 0.235 86 S C 0.685 175.113 174.600 -0.286 0.000 0.997 86 S CA 0.081 58.087 58.200 -0.323 0.000 0.949 86 S CB -0.501 62.406 63.200 -0.488 0.000 0.766 86 S HN 0.128 nan 8.310 nan 0.000 0.517 87 F N 2.729 122.704 119.950 0.042 0.000 2.380 87 F HA 0.389 4.916 4.527 -0.000 0.000 0.325 87 F C -0.724 175.109 175.800 0.054 0.000 1.136 87 F CA -2.043 56.016 58.000 0.098 0.000 1.171 87 F CB 0.463 39.570 39.000 0.178 0.000 1.230 87 F HN -0.052 nan 8.300 nan 0.000 0.554 88 P HA -0.100 nan 4.420 nan 0.000 0.231 88 P C 1.039 178.472 177.300 0.222 0.000 1.168 88 P CA 0.998 64.288 63.100 0.317 0.000 0.779 88 P CB 0.116 31.919 31.700 0.173 0.000 0.844 89 E N 0.463 120.686 120.200 0.039 0.000 2.051 89 E HA 0.057 4.406 4.350 -0.001 0.000 0.192 89 E C 1.038 177.550 176.600 -0.147 0.000 0.991 89 E CA 1.212 57.596 56.400 -0.027 0.000 0.799 89 E CB -0.285 29.384 29.700 -0.053 0.000 0.748 89 E HN 0.233 nan 8.360 nan 0.000 0.449 90 G N -0.762 107.761 108.800 -0.462 0.000 2.472 90 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.205 90 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.205 90 G C -0.622 174.055 174.900 -0.371 0.000 1.270 90 G CA -0.402 44.159 45.100 -0.899 0.000 0.974 90 G HN 0.451 nan 8.290 nan 0.000 0.542 91 F N -1.476 118.229 119.950 -0.408 0.000 2.686 91 F HA 0.909 5.435 4.527 -0.001 0.000 0.311 91 F C -0.611 175.155 175.800 -0.057 0.000 1.128 91 F CA -1.498 56.379 58.000 -0.205 0.000 0.946 91 F CB 1.192 40.071 39.000 -0.201 0.000 1.336 91 F HN 0.637 nan 8.300 nan 0.000 0.457 92 K N 1.675 122.110 120.400 0.057 0.000 2.221 92 K HA 0.532 4.852 4.320 -0.001 0.000 0.243 92 K C -1.513 175.230 176.600 0.238 0.000 0.968 92 K CA -0.737 55.518 56.287 -0.054 0.000 0.846 92 K CB 2.291 34.755 32.500 -0.061 0.000 1.141 92 K HN 0.820 nan 8.250 nan 0.000 0.434 93 W N 0.975 122.263 121.300 -0.019 0.000 3.033 93 W HA 0.542 5.202 4.660 -0.001 0.000 0.336 93 W C -1.120 175.334 176.519 -0.110 0.000 1.173 93 W CA -0.644 56.705 57.345 0.006 0.000 1.185 93 W CB 0.990 30.538 29.460 0.147 0.000 1.425 93 W HN 0.525 nan 8.180 nan 0.000 0.536 94 E N 1.655 121.949 120.200 0.157 0.000 2.392 94 E HA 0.661 5.011 4.350 -0.001 0.000 0.269 94 E C -1.377 175.276 176.600 0.089 0.000 0.924 94 E CA -1.232 55.171 56.400 0.005 0.000 0.784 94 E CB 3.760 33.408 29.700 -0.086 0.000 1.292 94 E HN 0.447 nan 8.360 nan 0.000 0.447 95 R N 0.559 121.066 120.500 0.013 0.000 2.629 95 R HA 0.413 4.752 4.340 -0.001 0.000 0.266 95 R C -1.819 174.394 176.300 -0.145 0.000 1.051 95 R CA -0.614 55.460 56.100 -0.043 0.000 0.895 95 R CB 1.744 32.092 30.300 0.079 0.000 1.246 95 R HN 0.377 nan 8.270 nan 0.000 0.459 96 V N 0.995 120.798 119.914 -0.185 0.000 2.555 96 V HA 0.652 4.772 4.120 -0.001 0.000 0.302 96 V C -0.346 175.567 176.094 -0.301 0.000 1.038 96 V CA -0.869 61.305 62.300 -0.210 0.000 0.887 96 V CB 1.779 33.511 31.823 -0.152 0.000 0.991 96 V HN 0.740 nan 8.190 nan 0.000 0.434 97 M N 4.461 123.865 119.600 -0.326 0.000 2.181 97 M HA 0.519 4.999 4.480 -0.001 0.000 0.323 97 M C -0.885 175.263 176.300 -0.253 0.000 1.004 97 M CA -0.364 54.670 55.300 -0.443 0.000 0.941 97 M CB 1.782 34.043 32.600 -0.565 0.000 1.579 97 M HN 0.696 nan 8.290 nan 0.000 0.427 98 N N 3.506 122.052 118.700 -0.256 0.000 2.469 98 N HA 0.427 5.167 4.740 -0.001 0.000 0.253 98 N C -1.420 173.986 175.510 -0.172 0.000 0.970 98 N CA -0.079 52.898 53.050 -0.121 0.000 0.940 98 N CB 1.035 39.476 38.487 -0.078 0.000 1.128 98 N HN 0.399 nan 8.380 nan 0.000 0.503 99 F N 0.851 120.765 119.950 -0.060 0.000 2.379 99 F HA 0.147 4.673 4.527 -0.001 0.000 0.332 99 F C 2.094 177.864 175.800 -0.049 0.000 1.096 99 F CA -0.722 57.237 58.000 -0.067 0.000 1.105 99 F CB 1.199 40.225 39.000 0.043 0.000 1.189 99 F HN 0.479 nan 8.300 nan 0.000 0.515 100 E N -0.109 120.138 120.200 0.078 0.000 2.265 100 E HA -0.202 4.147 4.350 -0.001 0.000 0.196 100 E C 0.522 177.229 176.600 0.177 0.000 0.996 100 E CA 1.476 57.940 56.400 0.106 0.000 0.832 100 E CB -0.346 29.407 29.700 0.088 0.000 0.756 100 E HN 0.669 nan 8.360 nan 0.000 0.491 101 D N -0.499 120.078 120.400 0.294 0.000 2.342 101 D HA 0.130 4.770 4.640 -0.001 0.000 0.221 101 D C 1.253 177.627 176.300 0.124 0.000 1.101 101 D CA 0.386 54.523 54.000 0.229 0.000 0.837 101 D CB 0.636 41.610 40.800 0.289 0.000 0.938 101 D HN 0.348 nan 8.370 nan 0.000 0.508 102 G N -0.717 108.135 108.800 0.087 0.000 2.218 102 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.216 102 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.216 102 G C 0.718 175.528 174.900 -0.149 0.000 0.994 102 G CA -0.169 44.922 45.100 -0.014 0.000 0.637 102 G HN 0.735 nan 8.290 nan 0.000 0.505 103 G N -0.342 108.287 108.800 -0.286 0.000 2.414 103 G HA2 0.540 4.500 3.960 -0.001 0.000 0.236 103 G HA3 0.540 4.500 3.960 -0.001 0.000 0.236 103 G C -0.212 174.427 174.900 -0.436 0.000 1.293 103 G CA 0.813 45.314 45.100 -0.998 0.000 0.869 103 G HN 1.163 nan 8.290 nan 0.000 0.556 104 V N 1.958 121.578 119.914 -0.491 0.000 2.760 104 V HA 0.523 4.643 4.120 -0.001 0.000 0.309 104 V C -0.411 175.604 176.094 -0.132 0.000 1.077 104 V CA -0.676 61.539 62.300 -0.141 0.000 0.910 104 V CB 2.145 33.886 31.823 -0.136 0.000 1.008 104 V HN 0.624 nan 8.190 nan 0.000 0.424 105 V N 2.814 122.689 119.914 -0.064 0.000 2.709 105 V HA 0.729 4.848 4.120 -0.001 0.000 0.308 105 V C 0.004 175.924 176.094 -0.290 0.000 1.062 105 V CA -0.436 61.724 62.300 -0.233 0.000 0.901 105 V CB 2.522 34.170 31.823 -0.291 0.000 1.003 105 V HN 1.050 nan 8.190 nan 0.000 0.425 106 T N 1.446 115.800 114.554 -0.333 0.000 2.888 106 T HA 0.887 5.237 4.350 -0.001 0.000 0.284 106 T C -0.841 173.655 174.700 -0.339 0.000 1.017 106 T CA -0.728 61.203 62.100 -0.281 0.000 1.022 106 T CB 1.885 70.636 68.868 -0.194 0.000 1.013 106 T HN 0.417 nan 8.240 nan 0.000 0.465 107 V N 1.222 120.983 119.914 -0.255 0.000 2.841 107 V HA 0.796 4.915 4.120 -0.001 0.000 0.310 107 V C -0.123 175.796 176.094 -0.292 0.000 1.090 107 V CA -0.797 61.357 62.300 -0.243 0.000 0.930 107 V CB 2.046 33.789 31.823 -0.133 0.000 1.014 107 V HN 1.187 nan 8.190 nan 0.000 0.425 108 T N 3.251 117.590 114.554 -0.358 0.000 2.916 108 T HA 0.574 4.923 4.350 -0.001 0.000 0.298 108 T C -1.428 172.931 174.700 -0.569 0.000 1.031 108 T CA -0.352 61.499 62.100 -0.414 0.000 0.993 108 T CB 1.685 70.400 68.868 -0.254 0.000 1.045 108 T HN 0.751 nan 8.240 nan 0.000 0.454 109 Q N 3.104 122.446 119.800 -0.764 0.000 2.345 109 Q HA 0.378 4.718 4.340 -0.001 0.000 0.275 109 Q C -2.035 173.606 176.000 -0.598 0.000 1.063 109 Q CA -0.550 54.730 55.803 -0.870 0.000 0.819 109 Q CB 2.466 30.110 28.738 -1.823 0.000 1.356 109 Q HN 0.852 nan 8.270 nan 0.000 0.418 110 D N 0.389 120.565 120.400 -0.374 0.000 2.375 110 D HA 0.488 5.128 4.640 -0.001 0.000 0.247 110 D C -1.370 174.813 176.300 -0.194 0.000 1.061 110 D CA -0.120 53.725 54.000 -0.258 0.000 0.834 110 D CB 1.402 42.119 40.800 -0.139 0.000 1.247 110 D HN 0.274 nan 8.370 nan 0.000 0.489 111 S N 1.803 117.336 115.700 -0.278 0.000 2.596 111 S HA 0.639 5.109 4.470 -0.001 0.000 0.318 111 S C -0.880 173.773 174.600 0.087 0.000 1.097 111 S CA -0.730 57.424 58.200 -0.076 0.000 1.080 111 S CB 1.559 64.467 63.200 -0.486 0.000 0.991 111 S HN 0.414 nan 8.310 nan 0.000 0.471 112 S N 1.743 117.630 115.700 0.311 0.000 2.745 112 S HA 0.754 5.224 4.470 -0.001 0.000 0.306 112 S C -1.438 173.476 174.600 0.524 0.000 1.137 112 S CA -0.705 57.701 58.200 0.344 0.000 0.900 112 S CB 1.334 64.637 63.200 0.171 0.000 1.176 112 S HN 0.539 nan 8.310 nan 0.000 0.520 113 L N 2.083 123.542 121.223 0.394 0.000 2.381 113 L HA 0.577 4.917 4.340 -0.001 0.000 0.274 113 L C -1.018 175.920 176.870 0.113 0.000 0.988 113 L CA -0.004 54.982 54.840 0.242 0.000 0.824 113 L CB 1.604 43.810 42.059 0.245 0.000 1.263 113 L HN 0.719 nan 8.230 nan 0.000 0.410 114 Q N 3.982 123.809 119.800 0.045 0.000 2.309 114 Q HA 0.326 4.666 4.340 -0.001 0.000 0.270 114 Q C -0.998 174.997 176.000 -0.009 0.000 1.023 114 Q CA -0.467 55.354 55.803 0.029 0.000 0.758 114 Q CB 1.134 29.897 28.738 0.042 0.000 1.247 114 Q HN 0.743 nan 8.270 nan 0.000 0.455 115 D N 3.745 124.140 120.400 -0.008 0.000 2.692 115 D HA -0.230 4.410 4.640 -0.001 0.000 0.233 115 D C 0.669 176.938 176.300 -0.051 0.000 1.172 115 D CA 1.697 55.684 54.000 -0.020 0.000 0.636 115 D CB -1.147 39.648 40.800 -0.008 0.000 1.028 115 D HN 1.123 nan 8.370 nan 0.000 0.419 116 G N -1.773 106.972 108.800 -0.092 0.000 2.179 116 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.260 116 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.260 116 G C 0.416 175.161 174.900 -0.257 0.000 0.977 116 G CA 0.393 45.396 45.100 -0.161 0.000 0.641 116 G HN 0.615 nan 8.290 nan 0.000 0.533 117 C N 0.603 119.775 119.300 -0.214 0.000 2.417 117 C HA 0.733 5.193 4.460 -0.001 0.000 0.324 117 C C 0.409 175.285 174.990 -0.189 0.000 1.240 117 C CA -1.265 57.622 59.018 -0.218 0.000 1.632 117 C CB 0.357 28.048 27.740 -0.081 0.000 2.241 117 C HN 0.288 nan 8.230 nan 0.000 0.499 118 F N 3.621 123.525 119.950 -0.078 0.000 2.471 118 F HA 0.436 4.962 4.527 -0.001 0.000 0.353 118 F C 0.655 176.380 175.800 -0.125 0.000 1.113 118 F CA -0.106 57.833 58.000 -0.102 0.000 1.262 118 F CB 0.347 39.231 39.000 -0.194 0.000 1.146 118 F HN 0.200 nan 8.300 nan 0.000 0.578 119 I N 4.106 124.796 120.570 0.200 0.000 2.447 119 I HA 0.220 4.390 4.170 -0.001 0.000 0.287 119 I C -1.105 175.187 176.117 0.292 0.000 1.023 119 I CA -0.935 60.455 61.300 0.150 0.000 1.083 119 I CB 1.196 39.285 38.000 0.149 0.000 1.245 119 I HN 0.347 nan 8.210 nan 0.000 0.434 120 Y N 4.732 125.140 120.300 0.180 0.000 2.364 120 Y HA 0.505 5.055 4.550 -0.001 0.000 0.340 120 Y C 0.128 176.078 175.900 0.083 0.000 0.975 120 Y CA -1.610 56.550 58.100 0.099 0.000 1.089 120 Y CB 1.782 40.317 38.460 0.125 0.000 1.192 120 Y HN 0.344 nan 8.280 nan 0.000 0.454 121 K N 2.995 123.483 120.400 0.148 0.000 2.463 121 K HA 0.721 5.041 4.320 -0.001 0.000 0.255 121 K C -1.473 175.095 176.600 -0.053 0.000 0.942 121 K CA -0.732 55.592 56.287 0.061 0.000 0.814 121 K CB 2.355 34.868 32.500 0.022 0.000 1.122 121 K HN 0.328 nan 8.250 nan 0.000 0.425 122 V N 2.587 122.485 119.914 -0.026 0.000 2.588 122 V HA 0.444 4.563 4.120 -0.001 0.000 0.304 122 V C -0.568 175.482 176.094 -0.074 0.000 1.042 122 V CA -1.033 61.195 62.300 -0.120 0.000 0.877 122 V CB 1.749 33.529 31.823 -0.072 0.000 0.996 122 V HN 0.661 nan 8.190 nan 0.000 0.425 123 K N 3.523 123.852 120.400 -0.117 0.000 2.316 123 K HA 0.724 5.044 4.320 -0.001 0.000 0.251 123 K C -1.652 174.947 176.600 -0.003 0.000 0.934 123 K CA -0.587 55.665 56.287 -0.060 0.000 0.802 123 K CB 2.767 35.215 32.500 -0.087 0.000 1.171 123 K HN 0.583 nan 8.250 nan 0.000 0.426 124 F N 3.594 123.451 119.950 -0.155 0.000 2.585 124 F HA 0.498 5.025 4.527 -0.001 0.000 0.319 124 F C -1.610 174.130 175.800 -0.101 0.000 1.165 124 F CA -0.713 57.218 58.000 -0.114 0.000 0.949 124 F CB 0.971 39.930 39.000 -0.068 0.000 1.218 124 F HN 0.363 nan 8.300 nan 0.000 0.453 125 I N 5.456 125.891 120.570 -0.226 0.000 2.439 125 I HA 0.558 4.728 4.170 -0.001 0.000 0.285 125 I C -0.049 175.918 176.117 -0.250 0.000 1.021 125 I CA -0.800 60.429 61.300 -0.118 0.000 1.091 125 I CB 1.939 39.881 38.000 -0.096 0.000 1.242 125 I HN 0.789 nan 8.210 nan 0.000 0.439 126 G N 5.743 114.524 108.800 -0.031 0.000 2.470 126 G HA2 0.699 4.659 3.960 -0.001 0.000 0.320 126 G HA3 0.699 4.659 3.960 -0.001 0.000 0.320 126 G C -0.867 174.125 174.900 0.153 0.000 1.245 126 G CA -0.516 44.642 45.100 0.096 0.000 0.935 126 G HN 0.505 nan 8.290 nan 0.000 0.476 127 V N 0.297 120.209 119.914 -0.004 0.000 3.130 127 V HA 0.788 4.908 4.120 -0.001 0.000 0.310 127 V C 0.396 176.343 176.094 -0.245 0.000 1.158 127 V CA -0.966 61.306 62.300 -0.047 0.000 1.029 127 V CB 1.812 33.599 31.823 -0.061 0.000 1.057 127 V HN 0.856 nan 8.190 nan 0.000 0.436 128 N N -0.284 118.337 118.700 -0.131 0.000 2.782 128 N HA -0.187 4.553 4.740 -0.001 0.000 0.251 128 N C -0.789 174.577 175.510 -0.241 0.000 1.101 128 N CA 1.011 53.959 53.050 -0.170 0.000 0.764 128 N CB -1.594 36.784 38.487 -0.181 0.000 1.122 128 N HN 0.756 nan 8.380 nan 0.000 0.561 129 F N 1.127 121.040 119.950 -0.061 0.000 2.467 129 F HA 0.325 4.852 4.527 -0.001 0.000 0.362 129 F C -1.274 174.500 175.800 -0.042 0.000 1.090 129 F CA -1.588 56.366 58.000 -0.077 0.000 1.202 129 F CB 0.325 39.241 39.000 -0.140 0.000 1.113 129 F HN -0.057 nan 8.300 nan 0.000 0.541 130 P HA -0.009 nan 4.420 nan 0.000 0.266 130 P C 0.600 177.940 177.300 0.067 0.000 1.195 130 P CA 0.140 63.286 63.100 0.077 0.000 0.768 130 P CB 0.793 32.528 31.700 0.058 0.000 0.838 131 S N 1.386 117.114 115.700 0.046 0.000 2.419 131 S HA -0.173 4.297 4.470 -0.001 0.000 0.233 131 S C 1.037 175.642 174.600 0.008 0.000 1.016 131 S CA 1.428 59.647 58.200 0.032 0.000 0.974 131 S CB -0.755 62.462 63.200 0.029 0.000 0.786 131 S HN 0.550 nan 8.310 nan 0.000 0.492 132 D N 0.861 121.263 120.400 0.003 0.000 2.368 132 D HA 0.310 4.949 4.640 -0.001 0.000 0.218 132 D C 0.813 177.091 176.300 -0.036 0.000 1.112 132 D CA -0.058 53.933 54.000 -0.015 0.000 0.834 132 D CB -0.471 40.323 40.800 -0.009 0.000 0.953 132 D HN 0.429 nan 8.370 nan 0.000 0.505 133 G N 1.246 110.023 108.800 -0.039 0.000 2.580 133 G HA2 0.342 4.302 3.960 -0.001 0.000 0.278 133 G HA3 0.342 4.302 3.960 -0.001 0.000 0.278 133 G C -1.450 173.345 174.900 -0.175 0.000 1.212 133 G CA -1.203 43.843 45.100 -0.090 0.000 0.939 133 G HN -0.112 nan 8.290 nan 0.000 0.513 134 P HA -0.064 nan 4.420 nan 0.000 0.221 134 P C 1.860 178.985 177.300 -0.292 0.000 1.150 134 P CA 0.425 63.313 63.100 -0.353 0.000 0.800 134 P CB 0.167 31.519 31.700 -0.580 0.000 0.787 135 V N 0.002 119.736 119.914 -0.300 0.000 2.283 135 V HA -0.175 3.944 4.120 -0.001 0.000 0.243 135 V C 2.569 178.545 176.094 -0.197 0.000 1.039 135 V CA 1.683 63.819 62.300 -0.273 0.000 1.016 135 V CB -1.077 30.435 31.823 -0.517 0.000 0.650 135 V HN 0.017 nan 8.190 nan 0.000 0.449 136 M N -0.489 119.016 119.600 -0.158 0.000 2.374 136 M HA -0.048 4.432 4.480 -0.001 0.000 0.264 136 M C 1.771 178.026 176.300 -0.075 0.000 1.067 136 M CA 1.254 56.507 55.300 -0.079 0.000 1.103 136 M CB -0.940 31.641 32.600 -0.031 0.000 1.402 136 M HN 0.339 nan 8.290 nan 0.000 0.444 137 Q N 0.456 120.198 119.800 -0.097 0.000 2.280 137 Q HA 0.142 4.482 4.340 -0.001 0.000 0.201 137 Q C -0.137 175.800 176.000 -0.106 0.000 0.890 137 Q CA -0.000 55.749 55.803 -0.089 0.000 0.947 137 Q CB 0.299 28.990 28.738 -0.079 0.000 1.081 137 Q HN 0.458 nan 8.270 nan 0.000 0.502 138 K N 0.996 121.316 120.400 -0.133 0.000 3.244 138 K HA -0.154 4.166 4.320 -0.001 0.000 0.270 138 K C 0.179 176.699 176.600 -0.133 0.000 1.016 138 K CA 0.283 56.477 56.287 -0.156 0.000 0.754 138 K CB -0.541 31.859 32.500 -0.166 0.000 1.326 138 K HN 0.023 nan 8.250 nan 0.000 0.465 139 K N 0.015 120.332 120.400 -0.138 0.000 2.397 139 K HA 0.025 4.345 4.320 -0.001 0.000 0.202 139 K C 0.784 177.319 176.600 -0.109 0.000 1.022 139 K CA 0.456 56.674 56.287 -0.114 0.000 1.141 139 K CB 0.759 33.188 32.500 -0.119 0.000 0.857 139 K HN 0.550 nan 8.250 nan 0.000 0.514 140 T N -0.862 113.619 114.554 -0.122 0.000 2.928 140 T HA 0.568 4.917 4.350 -0.001 0.000 0.284 140 T C 0.556 175.202 174.700 -0.089 0.000 1.008 140 T CA -0.861 61.174 62.100 -0.108 0.000 1.057 140 T CB 1.081 69.871 68.868 -0.131 0.000 1.018 140 T HN 0.168 nan 8.240 nan 0.000 0.493 141 M N 0.293 119.853 119.600 -0.067 0.000 3.402 141 M HA 0.619 5.099 4.480 -0.001 0.000 0.372 141 M C 0.174 176.474 176.300 -0.001 0.000 1.610 141 M CA -0.592 54.697 55.300 -0.018 0.000 0.650 141 M CB 0.291 32.894 32.600 0.006 0.000 1.421 141 M HN 1.294 nan 8.290 nan 0.000 0.493 142 G N 0.146 108.915 108.800 -0.050 0.000 2.662 142 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.686 142 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.686 142 G C -1.526 173.338 174.900 -0.061 0.000 1.271 142 G CA -1.087 44.012 45.100 -0.002 0.000 0.816 142 G HN 0.617 nan 8.290 nan 0.000 0.608 143 W N 0.786 122.177 121.300 0.152 0.000 2.313 143 W HA 0.580 5.240 4.660 -0.001 0.000 0.328 143 W C 0.923 177.504 176.519 0.103 0.000 1.197 143 W CA -0.549 56.870 57.345 0.123 0.000 1.235 143 W CB 0.749 30.259 29.460 0.084 0.000 1.158 143 W HN 0.502 nan 8.180 nan 0.000 0.578 144 E N 3.275 123.693 120.200 0.363 0.000 2.404 144 E HA 0.075 4.425 4.350 -0.001 0.000 0.261 144 E C -1.834 174.871 176.600 0.175 0.000 1.074 144 E CA -1.350 55.189 56.400 0.231 0.000 0.917 144 E CB -0.276 29.526 29.700 0.170 0.000 0.965 144 E HN 0.063 nan 8.360 nan 0.000 0.433 145 P HA -0.034 nan 4.420 nan 0.000 0.268 145 P C -0.443 176.849 177.300 -0.013 0.000 1.208 145 P CA 0.081 63.206 63.100 0.042 0.000 0.777 145 P CB 0.664 32.386 31.700 0.036 0.000 0.875 146 S N -0.011 115.644 115.700 -0.075 0.000 2.661 146 S HA 0.710 5.180 4.470 -0.001 0.000 0.285 146 S C -0.903 173.622 174.600 -0.125 0.000 1.138 146 S CA -0.602 57.523 58.200 -0.124 0.000 0.855 146 S CB 1.435 64.492 63.200 -0.237 0.000 1.136 146 S HN 0.354 nan 8.310 nan 0.000 0.484 147 T N 1.308 115.792 114.554 -0.117 0.000 2.965 147 T HA 0.426 4.775 4.350 -0.001 0.000 0.306 147 T C -1.089 173.573 174.700 -0.064 0.000 0.991 147 T CA -0.474 61.576 62.100 -0.083 0.000 1.001 147 T CB 1.256 70.080 68.868 -0.073 0.000 0.984 147 T HN 0.735 nan 8.240 nan 0.000 0.446 148 E N 2.548 122.681 120.200 -0.110 0.000 2.283 148 E HA 0.328 4.677 4.350 -0.001 0.000 0.278 148 E C -0.189 176.294 176.600 -0.195 0.000 1.027 148 E CA -0.890 55.410 56.400 -0.167 0.000 0.843 148 E CB 0.749 30.310 29.700 -0.231 0.000 1.062 148 E HN 0.263 nan 8.360 nan 0.000 0.401 149 R N 5.253 125.596 120.500 -0.262 0.000 2.215 149 R HA 0.288 4.628 4.340 -0.001 0.000 0.336 149 R C -1.514 174.472 176.300 -0.523 0.000 0.996 149 R CA -0.524 55.231 56.100 -0.575 0.000 0.847 149 R CB -0.150 29.953 30.300 -0.328 0.000 1.127 149 R HN 0.467 nan 8.270 nan 0.000 0.465 150 L N 5.785 126.563 121.223 -0.741 0.000 2.330 150 L HA 0.625 4.965 4.340 -0.001 0.000 0.271 150 L C -0.758 175.872 176.870 -0.401 0.000 1.013 150 L CA -0.858 53.644 54.840 -0.564 0.000 0.816 150 L CB 1.424 43.085 42.059 -0.663 0.000 1.287 150 L HN 0.597 nan 8.230 nan 0.000 0.435 151 Y N -0.190 119.955 120.300 -0.257 0.000 2.641 151 Y HA 0.716 5.266 4.550 -0.001 0.000 0.333 151 Y C -3.144 172.717 175.900 -0.065 0.000 1.174 151 Y CA -2.744 55.289 58.100 -0.111 0.000 1.057 151 Y CB 0.738 39.170 38.460 -0.047 0.000 1.322 151 Y HN 0.305 nan 8.280 nan 0.000 0.457 152 P HA 0.449 nan 4.420 nan 0.000 0.284 152 P C -1.244 176.105 177.300 0.080 0.000 1.253 152 P CA -0.287 62.778 63.100 -0.059 0.000 0.800 152 P CB 2.041 33.722 31.700 -0.032 0.000 0.961 153 R N 2.039 122.537 120.500 -0.003 0.000 2.536 153 R HA 0.206 4.546 4.340 -0.001 0.000 0.269 153 R C -0.771 175.536 176.300 0.012 0.000 1.113 153 R CA -0.326 55.817 56.100 0.071 0.000 0.948 153 R CB 0.770 31.185 30.300 0.192 0.000 1.237 153 R HN 0.466 nan 8.270 nan 0.000 0.441 154 D N 2.925 123.337 120.400 0.021 0.000 2.870 154 D HA -0.162 4.478 4.640 -0.001 0.000 0.228 154 D C 0.512 176.814 176.300 0.003 0.000 1.147 154 D CA 2.065 56.072 54.000 0.011 0.000 0.757 154 D CB -0.653 40.154 40.800 0.012 0.000 1.091 154 D HN 1.114 nan 8.370 nan 0.000 0.429 155 G N -1.594 107.203 108.800 -0.005 0.000 2.162 155 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.260 155 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.260 155 G C 0.500 175.395 174.900 -0.007 0.000 0.976 155 G CA 1.395 46.495 45.100 0.000 0.000 0.655 155 G HN 1.210 nan 8.290 nan 0.000 0.533 156 V N -3.234 116.646 119.914 -0.058 0.000 3.164 156 V HA 0.937 5.057 4.120 -0.001 0.000 0.313 156 V C -0.074 175.853 176.094 -0.278 0.000 1.188 156 V CA -1.364 60.873 62.300 -0.104 0.000 1.058 156 V CB 2.016 33.844 31.823 0.008 0.000 1.110 156 V HN 0.863 nan 8.190 nan 0.000 0.453 157 L N 1.514 122.530 121.223 -0.344 0.000 2.307 157 L HA 0.713 5.053 4.340 -0.001 0.000 0.284 157 L C -0.250 176.509 176.870 -0.186 0.000 1.023 157 L CA -0.055 54.575 54.840 -0.351 0.000 0.810 157 L CB 1.076 42.873 42.059 -0.437 0.000 1.231 157 L HN 0.870 nan 8.230 nan 0.000 0.423 158 K N 3.247 123.374 120.400 -0.456 0.000 2.395 158 K HA 0.915 5.234 4.320 -0.001 0.000 0.247 158 K C -0.808 175.456 176.600 -0.561 0.000 0.973 158 K CA -0.998 54.966 56.287 -0.537 0.000 0.828 158 K CB 2.227 34.307 32.500 -0.699 0.000 1.272 158 K HN 0.796 nan 8.250 nan 0.000 0.439 159 G N 1.140 109.764 108.800 -0.294 0.000 2.720 159 G HA2 0.517 4.476 3.960 -0.001 0.000 0.295 159 G HA3 0.517 4.476 3.960 -0.001 0.000 0.295 159 G C -1.646 173.187 174.900 -0.111 0.000 1.437 159 G CA -0.476 44.513 45.100 -0.185 0.000 0.886 159 G HN 0.421 nan 8.290 nan 0.000 0.509 160 E N -0.580 119.559 120.200 -0.102 0.000 2.343 160 E HA 0.742 5.091 4.350 -0.001 0.000 0.270 160 E C -0.682 175.814 176.600 -0.175 0.000 0.895 160 E CA -0.587 55.745 56.400 -0.114 0.000 0.767 160 E CB 2.851 32.487 29.700 -0.107 0.000 1.248 160 E HN 0.537 nan 8.360 nan 0.000 0.440 161 I N 0.504 120.946 120.570 -0.213 0.000 2.656 161 I HA 0.333 4.503 4.170 -0.001 0.000 0.292 161 I C -0.954 174.975 176.117 -0.313 0.000 1.144 161 I CA -0.876 60.266 61.300 -0.265 0.000 1.038 161 I CB 1.962 39.750 38.000 -0.353 0.000 1.244 161 I HN 0.461 nan 8.210 nan 0.000 0.420 162 H N 4.965 123.975 119.070 -0.100 0.000 2.820 162 H HA 0.371 4.927 4.556 -0.001 0.000 0.278 162 H C -0.610 174.646 175.328 -0.119 0.000 1.142 162 H CA -0.256 55.743 56.048 -0.082 0.000 1.346 162 H CB 0.750 30.480 29.762 -0.053 0.000 1.438 162 H HN 0.358 nan 8.280 nan 0.000 0.473 163 K N 1.683 122.060 120.400 -0.039 0.000 2.210 163 K HA 0.847 5.166 4.320 -0.001 0.000 0.236 163 K C -0.768 175.929 176.600 0.161 0.000 1.016 163 K CA -1.123 55.137 56.287 -0.046 0.000 0.913 163 K CB 1.831 34.096 32.500 -0.393 0.000 1.141 163 K HN 0.526 nan 8.250 nan 0.000 0.462 164 A N 1.529 124.538 122.820 0.316 0.000 2.488 164 A HA 0.439 4.759 4.320 -0.001 0.000 0.295 164 A C -1.384 176.403 177.584 0.338 0.000 1.045 164 A CA -0.721 51.484 52.037 0.281 0.000 0.703 164 A CB 0.710 19.787 19.000 0.128 0.000 1.271 164 A HN 0.565 nan 8.150 nan 0.000 0.400 165 L N 2.397 123.702 121.223 0.136 0.000 2.292 165 L HA 0.353 4.693 4.340 -0.001 0.000 0.284 165 L C 0.329 177.262 176.870 0.105 0.000 1.065 165 L CA -0.441 54.354 54.840 -0.076 0.000 0.806 165 L CB 1.410 43.350 42.059 -0.198 0.000 1.175 165 L HN 0.690 nan 8.230 nan 0.000 0.431 166 K N 4.123 124.546 120.400 0.038 0.000 2.298 166 K HA 0.370 4.689 4.320 -0.001 0.000 0.280 166 K C -0.734 175.827 176.600 -0.064 0.000 1.032 166 K CA -0.255 56.004 56.287 -0.048 0.000 0.958 166 K CB 0.799 33.281 32.500 -0.031 0.000 0.978 166 K HN 0.420 nan 8.250 nan 0.000 0.472 167 L N 3.567 124.732 121.223 -0.096 0.000 2.334 167 L HA 0.169 4.508 4.340 -0.001 0.000 0.277 167 L C 1.444 178.274 176.870 -0.067 0.000 1.075 167 L CA -0.329 54.471 54.840 -0.067 0.000 0.804 167 L CB 1.081 43.109 42.059 -0.052 0.000 1.174 167 L HN 0.612 nan 8.230 nan 0.000 0.438 168 K N 0.722 121.090 120.400 -0.054 0.000 2.074 168 K HA -0.155 4.165 4.320 -0.001 0.000 0.209 168 K C 0.185 176.765 176.600 -0.034 0.000 1.048 168 K CA 1.441 57.706 56.287 -0.037 0.000 0.926 168 K CB 0.071 32.553 32.500 -0.031 0.000 0.713 168 K HN 0.585 nan 8.250 nan 0.000 0.444 169 D N -0.168 120.209 120.400 -0.037 0.000 2.491 169 D HA 0.188 4.828 4.640 -0.001 0.000 0.228 169 D C 0.080 176.360 176.300 -0.035 0.000 1.183 169 D CA 0.299 54.281 54.000 -0.029 0.000 0.827 169 D CB 0.498 41.284 40.800 -0.024 0.000 0.989 169 D HN 0.337 nan 8.370 nan 0.000 0.494 170 G N -0.486 108.281 108.800 -0.054 0.000 2.663 170 G HA2 0.405 4.365 3.960 -0.001 0.000 0.686 170 G HA3 0.405 4.365 3.960 -0.001 0.000 0.686 170 G C 0.267 175.113 174.900 -0.090 0.000 1.246 170 G CA -0.428 44.629 45.100 -0.073 0.000 0.795 170 G HN 0.804 nan 8.290 nan 0.000 0.627 171 G N -0.043 108.670 108.800 -0.145 0.000 2.728 171 G HA2 0.373 4.332 3.960 -0.001 0.000 0.294 171 G HA3 0.373 4.332 3.960 -0.001 0.000 0.294 171 G C -0.499 174.233 174.900 -0.279 0.000 1.342 171 G CA 0.664 45.694 45.100 -0.117 0.000 0.866 171 G HN 2.092 nan 8.290 nan 0.000 0.534 172 H N -1.754 117.368 119.070 0.087 0.000 2.821 172 H HA 0.643 5.198 4.556 -0.001 0.000 0.373 172 H C -1.109 174.340 175.328 0.201 0.000 1.165 172 H CA -0.423 55.696 56.048 0.119 0.000 1.154 172 H CB 2.005 31.824 29.762 0.095 0.000 1.765 172 H HN 0.763 nan 8.280 nan 0.000 0.549 173 Y N 2.527 122.941 120.300 0.191 0.000 2.326 173 Y HA 0.417 4.967 4.550 -0.001 0.000 0.331 173 Y C -1.712 174.311 175.900 0.205 0.000 0.962 173 Y CA -1.079 57.122 58.100 0.169 0.000 1.167 173 Y CB 0.534 39.073 38.460 0.131 0.000 1.148 173 Y HN 0.479 nan 8.280 nan 0.000 0.463 174 L N 6.763 127.951 121.223 -0.058 0.000 2.334 174 L HA 0.748 5.088 4.340 -0.001 0.000 0.277 174 L C -0.815 175.932 176.870 -0.205 0.000 1.075 174 L CA -1.137 53.665 54.840 -0.064 0.000 0.804 174 L CB 1.270 43.335 42.059 0.010 0.000 1.174 174 L HN 0.391 nan 8.230 nan 0.000 0.438 175 V N 1.508 121.371 119.914 -0.084 0.000 2.668 175 V HA 0.283 4.403 4.120 -0.001 0.000 0.304 175 V C -0.469 175.627 176.094 0.003 0.000 1.071 175 V CA -0.709 61.477 62.300 -0.191 0.000 0.894 175 V CB 1.940 33.635 31.823 -0.214 0.000 1.008 175 V HN 0.777 nan 8.190 nan 0.000 0.425 176 E N 3.402 123.581 120.200 -0.035 0.000 2.174 176 E HA 0.526 4.875 4.350 -0.001 0.000 0.282 176 E C -1.696 174.955 176.600 0.085 0.000 0.992 176 E CA -0.522 55.891 56.400 0.021 0.000 0.803 176 E CB 0.986 30.676 29.700 -0.016 0.000 1.090 176 E HN 0.461 nan 8.360 nan 0.000 0.396 177 F N 3.134 122.936 119.950 -0.247 0.000 2.421 177 F HA 0.410 4.936 4.527 -0.001 0.000 0.337 177 F C 0.185 175.859 175.800 -0.210 0.000 1.105 177 F CA -0.777 57.083 58.000 -0.233 0.000 1.049 177 F CB 1.516 40.362 39.000 -0.255 0.000 1.139 177 F HN 0.264 nan 8.300 nan 0.000 0.479 178 K N 2.302 122.667 120.400 -0.058 0.000 2.463 178 K HA 0.608 4.927 4.320 -0.001 0.000 0.255 178 K C -1.033 175.484 176.600 -0.137 0.000 0.942 178 K CA -0.598 55.636 56.287 -0.089 0.000 0.814 178 K CB 2.141 34.589 32.500 -0.088 0.000 1.122 178 K HN 0.511 nan 8.250 nan 0.000 0.425 179 S N 2.240 117.823 115.700 -0.195 0.000 2.566 179 S HA 0.638 5.107 4.470 -0.001 0.000 0.298 179 S C -0.662 173.623 174.600 -0.524 0.000 1.083 179 S CA -0.779 57.196 58.200 -0.375 0.000 0.978 179 S CB 1.067 63.952 63.200 -0.526 0.000 1.073 179 S HN 0.384 nan 8.310 nan 0.000 0.491 180 I N 2.038 122.267 120.570 -0.568 0.000 2.499 180 I HA 0.395 4.565 4.170 -0.001 0.000 0.288 180 I C -1.651 174.216 176.117 -0.416 0.000 1.048 180 I CA -0.426 60.620 61.300 -0.424 0.000 1.062 180 I CB 1.280 39.175 38.000 -0.175 0.000 1.238 180 I HN 0.514 nan 8.210 nan 0.000 0.426 181 Y N 6.063 126.415 120.300 0.086 0.000 2.328 181 Y HA 0.715 5.265 4.550 -0.001 0.000 0.336 181 Y C -0.399 175.677 175.900 0.293 0.000 0.960 181 Y CA -0.990 57.250 58.100 0.235 0.000 1.134 181 Y CB 1.644 40.176 38.460 0.120 0.000 1.166 181 Y HN 0.399 nan 8.280 nan 0.000 0.464 182 M N 3.368 123.236 119.600 0.448 0.000 2.006 182 M HA 0.584 5.063 4.480 -0.001 0.000 0.314 182 M C -0.114 176.335 176.300 0.249 0.000 0.926 182 M CA -0.378 55.109 55.300 0.312 0.000 0.906 182 M CB 1.341 34.039 32.600 0.164 0.000 1.422 182 M HN 0.689 nan 8.290 nan 0.000 0.397 183 A N 2.362 125.262 122.820 0.133 0.000 2.483 183 A HA 0.240 4.560 4.320 -0.001 0.000 0.238 183 A C 0.916 178.480 177.584 -0.033 0.000 1.070 183 A CA -0.082 51.878 52.037 -0.130 0.000 0.770 183 A CB 0.431 19.087 19.000 -0.574 0.000 1.008 183 A HN 0.915 nan 8.150 nan 0.000 0.497 184 K N 0.164 120.522 120.400 -0.069 0.000 2.288 184 K HA -0.020 4.300 4.320 -0.001 0.000 0.201 184 K C 0.189 176.767 176.600 -0.037 0.000 1.048 184 K CA 0.967 57.227 56.287 -0.045 0.000 0.956 184 K CB 0.026 32.488 32.500 -0.062 0.000 0.746 184 K HN 0.461 nan 8.250 nan 0.000 0.461 185 K N 0.207 120.573 120.400 -0.057 0.000 2.340 185 K HA 0.277 4.596 4.320 -0.001 0.000 0.244 185 K C -2.706 173.884 176.600 -0.018 0.000 0.973 185 K CA -2.388 53.880 56.287 -0.032 0.000 0.828 185 K CB 1.276 33.754 32.500 -0.036 0.000 1.226 185 K HN -0.326 nan 8.250 nan 0.000 0.437 186 P HA 0.019 nan 4.420 nan 0.000 0.235 186 P C 0.220 177.556 177.300 0.060 0.000 1.765 186 P CA -0.326 62.812 63.100 0.063 0.000 1.034 186 P CB -0.277 31.454 31.700 0.052 0.000 1.984 187 V N -0.929 119.002 119.914 0.028 0.000 3.376 187 V HA 0.141 4.260 4.120 -0.001 0.000 0.303 187 V C 0.660 176.836 176.094 0.136 0.000 1.100 187 V CA -0.767 61.544 62.300 0.017 0.000 1.126 187 V CB 0.172 31.934 31.823 -0.102 0.000 1.085 187 V HN 0.206 nan 8.190 nan 0.000 0.480 188 Q N 0.519 120.374 119.800 0.091 0.000 2.364 188 Q HA 0.412 4.752 4.340 -0.001 0.000 0.267 188 Q C -0.873 175.208 176.000 0.135 0.000 0.999 188 Q CA -0.212 55.642 55.803 0.085 0.000 0.886 188 Q CB 0.739 29.496 28.738 0.031 0.000 1.243 188 Q HN 0.740 nan 8.270 nan 0.000 0.415 189 L N 6.034 127.277 121.223 0.033 0.000 2.343 189 L HA 0.552 4.892 4.340 -0.001 0.000 0.275 189 L C -1.877 174.939 176.870 -0.090 0.000 1.056 189 L CA -2.064 52.718 54.840 -0.097 0.000 0.804 189 L CB 1.209 43.166 42.059 -0.170 0.000 1.203 189 L HN 0.701 nan 8.230 nan 0.000 0.440 190 P HA 0.235 nan 4.420 nan 0.000 0.282 190 P C -0.327 176.948 177.300 -0.041 0.000 1.287 190 P CA -0.346 62.664 63.100 -0.150 0.000 0.792 190 P CB 0.913 32.402 31.700 -0.351 0.000 1.163 191 G N -1.212 107.601 108.800 0.022 0.000 2.695 191 G HA2 0.203 4.163 3.960 -0.001 0.000 0.213 191 G HA3 0.203 4.163 3.960 -0.001 0.000 0.213 191 G C -1.083 173.971 174.900 0.257 0.000 1.406 191 G CA -0.521 44.660 45.100 0.135 0.000 1.049 191 G HN 0.466 nan 8.290 nan 0.000 0.573 192 Y N 1.198 121.594 120.300 0.160 0.000 2.496 192 Y HA 0.441 4.990 4.550 -0.001 0.000 0.334 192 Y C -0.091 175.946 175.900 0.228 0.000 1.080 192 Y CA 0.174 58.367 58.100 0.154 0.000 1.355 192 Y CB 0.004 38.518 38.460 0.091 0.000 1.193 192 Y HN 0.541 nan 8.280 nan 0.000 0.523 193 Y N 3.044 123.186 120.300 -0.264 0.000 2.871 193 Y HA 0.633 5.183 4.550 -0.001 0.000 0.331 193 Y C -2.476 173.134 175.900 -0.483 0.000 1.378 193 Y CA -2.344 55.659 58.100 -0.162 0.000 1.079 193 Y CB 0.773 39.206 38.460 -0.044 0.000 1.441 193 Y HN 0.378 nan 8.280 nan 0.000 0.446 194 Y N 0.007 120.126 120.300 -0.301 0.000 2.536 194 Y HA 0.732 5.282 4.550 -0.000 0.000 0.347 194 Y C -0.991 174.653 175.900 -0.428 0.000 1.000 194 Y CA -1.334 56.531 58.100 -0.391 0.000 1.051 194 Y CB 2.587 40.943 38.460 -0.173 0.000 1.259 194 Y HN 0.552 nan 8.280 nan 0.000 0.468 195 V N 2.848 122.612 119.914 -0.249 0.000 2.483 195 V HA 0.286 4.406 4.120 -0.001 0.000 0.297 195 V C -1.039 174.967 176.094 -0.146 0.000 1.027 195 V CA -1.016 61.151 62.300 -0.221 0.000 0.855 195 V CB 1.569 33.213 31.823 -0.299 0.000 0.995 195 V HN 0.678 nan 8.190 nan 0.000 0.424 196 D N 3.064 123.395 120.400 -0.115 0.000 2.264 196 D HA 0.579 5.219 4.640 -0.001 0.000 0.250 196 D C -0.183 176.054 176.300 -0.106 0.000 1.113 196 D CA 0.190 54.130 54.000 -0.100 0.000 0.871 196 D CB 1.865 42.619 40.800 -0.077 0.000 1.167 196 D HN 0.518 nan 8.370 nan 0.000 0.447 197 S N 1.498 117.131 115.700 -0.110 0.000 2.570 197 S HA 0.578 5.048 4.470 -0.001 0.000 0.286 197 S C -0.463 174.098 174.600 -0.064 0.000 1.099 197 S CA -0.936 57.200 58.200 -0.106 0.000 0.913 197 S CB 2.669 65.774 63.200 -0.159 0.000 1.085 197 S HN 0.359 nan 8.310 nan 0.000 0.480 198 K N 1.803 122.187 120.400 -0.026 0.000 2.615 198 K HA 0.509 4.829 4.320 -0.001 0.000 0.249 198 K C -2.079 174.565 176.600 0.073 0.000 0.977 198 K CA -0.603 55.709 56.287 0.041 0.000 0.833 198 K CB 1.048 33.600 32.500 0.086 0.000 1.208 198 K HN 0.470 nan 8.250 nan 0.000 0.443 199 L N 3.941 125.226 121.223 0.104 0.000 2.296 199 L HA 0.554 4.893 4.340 -0.001 0.000 0.286 199 L C -1.441 175.592 176.870 0.273 0.000 1.023 199 L CA 0.125 55.062 54.840 0.163 0.000 0.812 199 L CB 1.394 43.529 42.059 0.126 0.000 1.223 199 L HN 0.597 nan 8.230 nan 0.000 0.421 200 D N 5.670 126.249 120.400 0.298 0.000 2.498 200 D HA 0.371 5.010 4.640 -0.001 0.000 0.247 200 D C -0.483 175.997 176.300 0.300 0.000 1.070 200 D CA -0.230 53.945 54.000 0.293 0.000 0.842 200 D CB 2.476 43.438 40.800 0.269 0.000 1.361 200 D HN 0.278 nan 8.370 nan 0.000 0.484 201 I N 2.169 122.910 120.570 0.285 0.000 2.337 201 I HA 0.042 4.211 4.170 -0.001 0.000 0.291 201 I C 1.856 178.085 176.117 0.187 0.000 1.046 201 I CA 0.039 61.492 61.300 0.255 0.000 1.324 201 I CB 0.390 38.554 38.000 0.274 0.000 1.409 201 I HN 0.404 nan 8.210 nan 0.000 0.494 202 T N 1.116 115.757 114.554 0.144 0.000 3.051 202 T HA 0.156 4.506 4.350 -0.001 0.000 0.255 202 T C 0.635 175.350 174.700 0.026 0.000 1.085 202 T CA 0.308 62.458 62.100 0.082 0.000 1.109 202 T CB 0.184 69.095 68.868 0.071 0.000 0.921 202 T HN 0.633 nan 8.240 nan 0.000 0.488 203 S N 0.461 116.169 115.700 0.014 0.000 2.595 203 S HA 0.604 5.074 4.470 -0.001 0.000 0.270 203 S C -1.517 173.018 174.600 -0.109 0.000 1.145 203 S CA -1.017 57.126 58.200 -0.095 0.000 0.825 203 S CB 1.650 64.777 63.200 -0.122 0.000 1.107 203 S HN 1.008 nan 8.310 nan 0.000 0.461 204 H N -1.116 117.786 119.070 -0.280 0.000 3.005 204 H HA 0.663 5.219 4.556 -0.001 0.000 0.311 204 H C -0.947 174.129 175.328 -0.420 0.000 1.366 204 H CA -0.835 54.948 56.048 -0.441 0.000 1.210 204 H CB -0.078 29.235 29.762 -0.750 0.000 1.894 204 H HN 0.765 nan 8.280 nan 0.000 0.520 205 N N 0.298 118.817 118.700 -0.302 0.000 2.379 205 N HA 0.063 4.802 4.740 -0.001 0.000 0.260 205 N C 0.946 176.336 175.510 -0.200 0.000 1.254 205 N CA -0.255 52.645 53.050 -0.250 0.000 0.958 205 N CB 0.716 39.101 38.487 -0.169 0.000 1.208 205 N HN 0.904 nan 8.380 nan 0.000 0.532 206 E N -0.825 119.292 120.200 -0.138 0.000 2.085 206 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 206 E C 0.207 176.804 176.600 -0.005 0.000 0.994 206 E CA 1.863 58.223 56.400 -0.067 0.000 0.801 206 E CB -0.301 29.369 29.700 -0.050 0.000 0.743 206 E HN 0.776 nan 8.360 nan 0.000 0.453 207 D N -1.886 118.505 120.400 -0.014 0.000 2.368 207 D HA -0.078 4.561 4.640 -0.001 0.000 0.218 207 D C -0.358 176.010 176.300 0.114 0.000 1.112 207 D CA -0.514 53.518 54.000 0.053 0.000 0.834 207 D CB -0.679 40.127 40.800 0.011 0.000 0.953 207 D HN 0.267 nan 8.370 nan 0.000 0.505 208 Y N -0.027 120.207 120.300 -0.111 0.000 3.825 208 Y HA -0.300 4.250 4.550 -0.001 0.000 0.221 208 Y C 1.598 177.352 175.900 -0.245 0.000 1.195 208 Y CA 0.950 58.903 58.100 -0.245 0.000 1.699 208 Y CB -2.596 35.710 38.460 -0.257 0.000 1.531 208 Y HN 0.323 nan 8.280 nan 0.000 0.640 209 T N -3.158 111.351 114.554 -0.076 0.000 3.067 209 T HA 0.338 4.687 4.350 -0.001 0.000 0.257 209 T C 0.485 175.119 174.700 -0.109 0.000 1.105 209 T CA 0.608 62.677 62.100 -0.051 0.000 1.104 209 T CB 0.535 69.394 68.868 -0.014 0.000 0.925 209 T HN 0.306 nan 8.240 nan 0.000 0.498 210 I N 1.542 121.998 120.570 -0.191 0.000 2.499 210 I HA 0.571 4.741 4.170 -0.001 0.000 0.288 210 I C -1.345 174.584 176.117 -0.313 0.000 1.048 210 I CA -1.271 59.906 61.300 -0.205 0.000 1.062 210 I CB 2.619 40.536 38.000 -0.138 0.000 1.238 210 I HN -0.124 nan 8.210 nan 0.000 0.426 211 V N 5.039 124.729 119.914 -0.373 0.000 2.760 211 V HA 0.446 4.565 4.120 -0.001 0.000 0.309 211 V C -0.590 175.383 176.094 -0.201 0.000 1.077 211 V CA -0.725 61.321 62.300 -0.422 0.000 0.910 211 V CB 2.397 33.616 31.823 -1.006 0.000 1.008 211 V HN 0.672 nan 8.190 nan 0.000 0.424 212 E N 2.746 122.889 120.200 -0.095 0.000 2.212 212 E HA 0.662 5.011 4.350 -0.001 0.000 0.268 212 E C -1.237 175.421 176.600 0.098 0.000 0.902 212 E CA -0.759 55.642 56.400 0.002 0.000 0.779 212 E CB 2.589 32.287 29.700 -0.003 0.000 1.172 212 E HN 0.649 nan 8.360 nan 0.000 0.409 213 Q N 1.377 121.275 119.800 0.163 0.000 2.433 213 Q HA 0.486 4.825 4.340 -0.001 0.000 0.279 213 Q C -1.569 174.594 176.000 0.272 0.000 1.105 213 Q CA -1.018 54.935 55.803 0.250 0.000 0.815 213 Q CB 2.724 31.656 28.738 0.323 0.000 1.403 213 Q HN 0.542 nan 8.270 nan 0.000 0.435 214 Y N 0.130 120.515 120.300 0.141 0.000 2.492 214 Y HA 0.443 4.992 4.550 -0.000 0.000 0.346 214 Y C -1.502 174.464 175.900 0.110 0.000 0.997 214 Y CA -0.515 57.649 58.100 0.106 0.000 1.025 214 Y CB 2.052 40.563 38.460 0.084 0.000 1.263 214 Y HN 0.694 nan 8.280 nan 0.000 0.454 215 E N 5.653 125.468 120.200 -0.641 0.000 2.292 215 E HA 0.411 4.760 4.350 -0.001 0.000 0.272 215 E C -1.729 174.492 176.600 -0.632 0.000 0.881 215 E CA -1.098 55.048 56.400 -0.423 0.000 0.754 215 E CB 1.771 31.362 29.700 -0.181 0.000 1.201 215 E HN 0.792 nan 8.360 nan 0.000 0.425 216 R N 2.530 122.858 120.500 -0.286 0.000 2.494 216 R HA 0.780 5.120 4.340 -0.001 0.000 0.305 216 R C -1.797 174.454 176.300 -0.082 0.000 0.959 216 R CA -0.364 55.657 56.100 -0.133 0.000 0.864 216 R CB 1.702 32.035 30.300 0.055 0.000 1.159 216 R HN 0.452 nan 8.270 nan 0.000 0.446 217 A N 3.813 126.592 122.820 -0.069 0.000 2.488 217 A HA 0.501 4.821 4.320 -0.001 0.000 0.298 217 A C -1.555 175.982 177.584 -0.077 0.000 1.044 217 A CA -0.741 51.247 52.037 -0.081 0.000 0.693 217 A CB 1.819 20.756 19.000 -0.105 0.000 1.272 217 A HN 0.802 nan 8.150 nan 0.000 0.402 218 E N 0.724 120.863 120.200 -0.102 0.000 2.304 218 E HA 0.511 4.861 4.350 -0.001 0.000 0.277 218 E C -0.161 176.336 176.600 -0.173 0.000 0.898 218 E CA -0.803 55.523 56.400 -0.122 0.000 0.764 218 E CB 2.315 31.977 29.700 -0.062 0.000 1.216 218 E HN 0.882 nan 8.360 nan 0.000 0.419 219 G N 2.178 110.800 108.800 -0.298 0.000 2.420 219 G HA2 0.615 4.575 3.960 -0.001 0.000 0.284 219 G HA3 0.615 4.575 3.960 -0.001 0.000 0.284 219 G C -0.367 174.488 174.900 -0.075 0.000 1.177 219 G CA -0.310 44.660 45.100 -0.217 0.000 0.841 219 G HN 0.542 nan 8.290 nan 0.000 0.527 220 R N 0.303 120.845 120.500 0.071 0.000 2.716 220 R HA 0.354 4.693 4.340 -0.001 0.000 0.271 220 R C -1.097 175.269 176.300 0.111 0.000 1.028 220 R CA -1.060 55.053 56.100 0.022 0.000 0.883 220 R CB 0.918 31.235 30.300 0.027 0.000 1.250 220 R HN 0.505 nan 8.270 nan 0.000 0.465 221 H N 0.576 119.781 119.070 0.226 0.000 2.603 221 H HA 0.074 4.630 4.556 -0.001 0.000 0.370 221 H C 0.047 175.543 175.328 0.279 0.000 1.225 221 H CA 0.007 56.231 56.048 0.292 0.000 1.410 221 H CB 0.451 30.345 29.762 0.219 0.000 1.495 221 H HN 0.440 nan 8.280 nan 0.000 0.602 222 H N 1.510 120.827 119.070 0.411 0.000 3.092 222 H HA -0.096 4.460 4.556 -0.001 0.000 0.332 222 H C 1.061 176.434 175.328 0.076 0.000 1.029 222 H CA 0.261 56.383 56.048 0.124 0.000 1.376 222 H CB 0.664 30.524 29.762 0.164 0.000 1.329 222 H HN 0.474 nan 8.280 nan 0.000 0.598 223 L N 4.687 125.714 121.223 -0.327 0.000 2.362 223 L HA -0.145 4.195 4.340 -0.001 0.000 0.219 223 L C 1.838 178.912 176.870 0.340 0.000 1.134 223 L CA 0.862 55.677 54.840 -0.042 0.000 0.807 223 L CB -0.242 41.711 42.059 -0.178 0.000 0.927 223 L HN 0.605 nan 8.230 nan 0.000 0.447 224 F N -0.570 119.572 119.950 0.320 0.000 2.732 224 F HA 0.158 4.685 4.527 -0.001 0.000 0.303 224 F C 1.092 176.986 175.800 0.156 0.000 1.110 224 F CA -0.688 57.452 58.000 0.232 0.000 1.355 224 F CB 0.339 39.485 39.000 0.243 0.000 1.081 224 F HN 0.006 nan 8.300 nan 0.000 0.565 225 L N 0.000 121.432 121.223 0.348 0.000 2.949 225 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 225 L CA 0.000 54.946 54.840 0.176 0.000 0.813 225 L CB 0.000 42.140 42.059 0.135 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502