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 2dyp_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHSMRYFSAA VSRPGRGEPR FIAMGYVDDT QFVRFDSDSA SPRMEPRAPW DATA SEQUENCE VEQEGPEYWE EETRNTKAHA QTDRMNLQTL RGYYNQSEAS SHTLQWMIGc DATA SEQUENCE DLGSDGRLLR GYEQYAYDGK DYLALNEDLR SWTAADTAAQ ISKRKCEAAN DATA SEQUENCE VAEQRRAYLE GTcVEWLHRY LENGKEMLQR ADPPKTHVTH HPVFDYEATL DATA SEQUENCE RcWALGFYPA EIILTWQRDG EDQTQDVELV ETRPAGDGTF QKWAAVVVPS DATA SEQUENCE GEEQRYTcHV QHEGLPEPLM LRWKQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.320 174.600 -0.467 0.000 1.055 2 S CA 0.000 57.969 58.200 -0.384 0.000 1.107 2 S CB 0.000 63.089 63.200 -0.185 0.000 0.593 3 H N 1.641 120.699 119.070 -0.020 0.000 2.567 3 H HA 0.827 5.383 4.556 0.001 0.000 0.345 3 H C 0.200 175.521 175.328 -0.011 0.000 1.169 3 H CA -0.521 55.515 56.048 -0.020 0.000 1.227 3 H CB 1.889 31.621 29.762 -0.050 0.000 1.607 3 H HN 0.678 nan 8.280 nan 0.000 0.534 4 S N 1.083 116.877 115.700 0.157 0.000 2.570 4 S HA 0.565 5.036 4.470 0.001 0.000 0.270 4 S C -0.740 173.941 174.600 0.135 0.000 1.149 4 S CA -1.039 57.227 58.200 0.111 0.000 0.837 4 S CB 2.590 65.839 63.200 0.082 0.000 1.124 4 S HN 0.615 nan 8.310 nan 0.000 0.465 5 M N 1.936 121.617 119.600 0.136 0.000 2.393 5 M HA 0.658 5.138 4.480 0.001 0.000 0.299 5 M C -1.635 174.742 176.300 0.129 0.000 1.103 5 M CA -0.362 55.054 55.300 0.193 0.000 0.910 5 M CB 1.652 34.414 32.600 0.270 0.000 1.659 5 M HN 0.793 nan 8.290 nan 0.000 0.445 6 R N 3.163 123.686 120.500 0.039 0.000 2.744 6 R HA 0.515 4.856 4.340 0.001 0.000 0.279 6 R C -2.107 173.998 176.300 -0.325 0.000 0.977 6 R CA -0.610 55.350 56.100 -0.232 0.000 0.906 6 R CB 2.131 32.050 30.300 -0.634 0.000 1.197 6 R HN 0.753 nan 8.270 nan 0.000 0.463 7 Y N 1.061 121.121 120.300 -0.399 0.000 2.391 7 Y HA 0.494 5.044 4.550 0.001 0.000 0.341 7 Y C -0.474 175.110 175.900 -0.526 0.000 0.965 7 Y CA -0.468 57.499 58.100 -0.221 0.000 1.067 7 Y CB 1.719 40.216 38.460 0.062 0.000 1.199 7 Y HN 0.405 nan 8.280 nan 0.000 0.450 8 F N 1.324 121.343 119.950 0.115 0.000 2.561 8 F HA 0.745 5.272 4.527 0.000 0.000 0.321 8 F C -0.107 175.833 175.800 0.234 0.000 1.065 8 F CA -0.852 57.168 58.000 0.034 0.000 0.934 8 F CB 2.415 41.428 39.000 0.020 0.000 1.215 8 F HN 0.371 nan 8.300 nan 0.000 0.471 9 S N 1.139 117.119 115.700 0.467 0.000 2.556 9 S HA 0.926 5.396 4.470 0.001 0.000 0.271 9 S C -1.537 173.120 174.600 0.095 0.000 1.135 9 S CA -0.787 57.537 58.200 0.207 0.000 0.858 9 S CB 1.858 65.214 63.200 0.259 0.000 1.114 9 S HN 1.144 nan 8.310 nan 0.000 0.468 10 A N 0.901 123.645 122.820 -0.128 0.000 2.402 10 A HA 0.889 5.210 4.320 0.001 0.000 0.291 10 A C -0.383 177.181 177.584 -0.033 0.000 1.051 10 A CA -0.396 51.632 52.037 -0.015 0.000 0.716 10 A CB 1.161 20.154 19.000 -0.010 0.000 1.223 10 A HN 1.889 nan 8.150 nan 0.000 0.425 11 A N 2.197 125.098 122.820 0.136 0.000 2.267 11 A HA 0.639 4.960 4.320 0.001 0.000 0.315 11 A C -0.752 176.929 177.584 0.160 0.000 1.297 11 A CA -0.400 51.776 52.037 0.233 0.000 0.865 11 A CB 0.596 19.811 19.000 0.357 0.000 1.165 11 A HN 1.181 nan 8.150 nan 0.000 0.513 12 V N 3.672 123.661 119.914 0.125 0.000 2.313 12 V HA 0.332 4.453 4.120 0.001 0.000 0.278 12 V C 0.724 176.865 176.094 0.079 0.000 1.017 12 V CA -0.355 61.993 62.300 0.080 0.000 0.823 12 V CB 0.991 32.839 31.823 0.041 0.000 1.010 12 V HN 1.033 nan 8.190 nan 0.000 0.443 13 S N 5.497 121.247 115.700 0.084 0.000 2.579 13 S HA 0.471 4.942 4.470 0.001 0.000 0.275 13 S C 0.163 174.784 174.600 0.035 0.000 1.345 13 S CA -0.584 57.661 58.200 0.074 0.000 1.031 13 S CB 0.479 63.741 63.200 0.104 0.000 0.892 13 S HN 0.886 nan 8.310 nan 0.000 0.529 14 R N 0.082 120.601 120.500 0.032 0.000 2.855 14 R HA 0.374 4.714 4.340 0.001 0.000 0.261 14 R C -3.479 172.829 176.300 0.014 0.000 1.826 14 R CA -1.728 54.379 56.100 0.012 0.000 1.435 14 R CB 0.219 30.528 30.300 0.014 0.000 1.383 14 R HN 0.346 nan 8.270 nan 0.000 0.583 15 P HA 0.003 nan 4.420 nan 0.000 0.265 15 P C 1.033 178.336 177.300 0.006 0.000 1.193 15 P CA 1.701 64.809 63.100 0.013 0.000 0.765 15 P CB 1.041 32.750 31.700 0.014 0.000 0.823 16 G N 3.534 112.339 108.800 0.008 0.000 3.444 16 G HA2 -0.397 3.563 3.960 0.001 0.000 0.222 16 G HA3 -0.397 3.563 3.960 0.001 0.000 0.222 16 G C 1.426 176.329 174.900 0.005 0.000 1.358 16 G CA 0.304 45.407 45.100 0.004 0.000 0.880 16 G HN 0.531 nan 8.290 nan 0.000 0.555 17 R N 1.797 122.300 120.500 0.004 0.000 2.211 17 R HA 0.278 4.618 4.340 0.001 0.000 0.240 17 R C 1.818 178.124 176.300 0.010 0.000 1.144 17 R CA 1.674 57.777 56.100 0.005 0.000 0.992 17 R CB -0.321 29.982 30.300 0.005 0.000 0.869 17 R HN 1.711 nan 8.270 nan 0.000 0.462 18 G N 0.591 109.399 108.800 0.013 0.000 2.250 18 G HA2 -0.216 3.744 3.960 0.001 0.000 0.189 18 G HA3 -0.216 3.744 3.960 0.001 0.000 0.189 18 G C -1.273 173.641 174.900 0.023 0.000 1.298 18 G CA -0.312 44.798 45.100 0.016 0.000 1.246 18 G HN 0.238 nan 8.290 nan 0.000 0.513 19 E N 1.470 121.686 120.200 0.027 0.000 2.349 19 E HA 0.580 4.931 4.350 0.001 0.000 0.262 19 E C -2.269 174.363 176.600 0.054 0.000 1.088 19 E CA -1.542 54.880 56.400 0.036 0.000 0.899 19 E CB 1.163 30.883 29.700 0.034 0.000 1.044 19 E HN 0.216 nan 8.360 nan 0.000 0.420 20 P HA 0.001 nan 4.420 nan 0.000 0.268 20 P C -1.167 176.213 177.300 0.134 0.000 1.205 20 P CA 0.241 63.400 63.100 0.098 0.000 0.771 20 P CB 0.490 32.257 31.700 0.112 0.000 0.858 21 R N 3.137 123.715 120.500 0.131 0.000 2.441 21 R HA 0.454 4.795 4.340 0.001 0.000 0.284 21 R C -1.245 175.205 176.300 0.250 0.000 1.070 21 R CA -0.298 55.896 56.100 0.157 0.000 1.047 21 R CB 0.148 30.505 30.300 0.095 0.000 1.016 21 R HN 0.390 nan 8.270 nan 0.000 0.477 22 F N 6.633 126.668 119.950 0.141 0.000 2.536 22 F HA 0.433 4.960 4.527 0.000 0.000 0.322 22 F C -1.076 174.886 175.800 0.269 0.000 1.144 22 F CA -0.873 57.240 58.000 0.189 0.000 0.924 22 F CB 1.071 40.184 39.000 0.189 0.000 1.181 22 F HN 0.448 nan 8.300 nan 0.000 0.438 23 I N 3.204 123.584 120.570 -0.317 0.000 2.689 23 I HA 1.014 5.184 4.170 0.001 0.000 0.299 23 I C -1.297 174.642 176.117 -0.295 0.000 1.059 23 I CA -0.902 60.337 61.300 -0.100 0.000 1.055 23 I CB 1.928 39.921 38.000 -0.012 0.000 1.243 23 I HN 0.728 nan 8.210 nan 0.000 0.425 24 A N 6.903 129.750 122.820 0.044 0.000 2.587 24 A HA 0.968 5.289 4.320 0.001 0.000 0.293 24 A C -0.749 176.978 177.584 0.238 0.000 1.087 24 A CA -0.613 51.509 52.037 0.142 0.000 0.692 24 A CB 2.386 21.529 19.000 0.238 0.000 1.291 24 A HN 0.980 nan 8.150 nan 0.000 0.407 25 M N 0.280 120.043 119.600 0.272 0.000 2.682 25 M HA 0.767 5.247 4.480 0.001 0.000 0.272 25 M C -0.571 175.738 176.300 0.015 0.000 1.232 25 M CA -0.061 55.308 55.300 0.115 0.000 0.849 25 M CB 0.912 33.554 32.600 0.070 0.000 1.695 25 M HN 1.495 nan 8.290 nan 0.000 0.481 26 G N 0.789 109.303 108.800 -0.478 0.000 2.524 26 G HA2 0.758 4.718 3.960 0.001 0.000 0.310 26 G HA3 0.758 4.718 3.960 0.001 0.000 0.310 26 G C -2.436 172.053 174.900 -0.684 0.000 1.279 26 G CA -0.353 44.203 45.100 -0.907 0.000 0.974 26 G HN 0.638 nan 8.290 nan 0.000 0.484 27 Y N -0.429 119.813 120.300 -0.098 0.000 2.553 27 Y HA 0.589 5.139 4.550 0.001 0.000 0.347 27 Y C -0.316 175.858 175.900 0.456 0.000 1.019 27 Y CA -0.916 57.363 58.100 0.299 0.000 1.032 27 Y CB 2.904 41.494 38.460 0.217 0.000 1.284 27 Y HN 0.381 nan 8.280 nan 0.000 0.466 28 V N 3.583 123.884 119.914 0.645 0.000 2.409 28 V HA 0.347 4.467 4.120 0.001 0.000 0.290 28 V C -0.545 175.773 176.094 0.373 0.000 1.017 28 V CA -0.664 61.857 62.300 0.369 0.000 0.841 28 V CB 0.815 32.728 31.823 0.151 0.000 1.003 28 V HN 0.982 nan 8.190 nan 0.000 0.426 29 D N 3.388 123.963 120.400 0.293 0.000 3.955 29 D HA -0.211 4.430 4.640 0.001 0.000 0.142 29 D C 0.522 177.006 176.300 0.305 0.000 0.877 29 D CA 1.634 55.792 54.000 0.263 0.000 1.100 29 D CB -0.381 40.604 40.800 0.308 0.000 0.533 29 D HN 0.657 nan 8.370 nan 0.000 0.546 30 D N 0.496 121.117 120.400 0.369 0.000 2.388 30 D HA 0.166 4.806 4.640 0.001 0.000 0.221 30 D C -0.261 176.442 176.300 0.672 0.000 1.133 30 D CA 0.468 54.734 54.000 0.444 0.000 0.831 30 D CB 0.271 41.282 40.800 0.351 0.000 0.962 30 D HN 0.065 nan 8.370 nan 0.000 0.502 31 T N 0.857 115.817 114.554 0.676 0.000 2.770 31 T HA 0.223 4.574 4.350 0.001 0.000 0.283 31 T C -0.033 174.934 174.700 0.445 0.000 0.988 31 T CA -0.615 61.830 62.100 0.575 0.000 0.957 31 T CB 2.448 71.662 68.868 0.578 0.000 0.930 31 T HN -0.039 nan 8.240 nan 0.000 0.443 32 Q N 2.638 122.458 119.800 0.033 0.000 2.304 32 Q HA 0.343 4.683 4.340 0.001 0.000 0.260 32 Q C -0.206 175.651 176.000 -0.238 0.000 0.965 32 Q CA -0.344 55.107 55.803 -0.587 0.000 0.898 32 Q CB 0.322 28.617 28.738 -0.738 0.000 1.196 32 Q HN 0.811 nan 8.270 nan 0.000 0.402 33 F N 2.171 121.893 119.950 -0.380 0.000 2.784 33 F HA 0.500 5.028 4.527 0.001 0.000 0.323 33 F C -0.674 174.967 175.800 -0.265 0.000 1.085 33 F CA -0.528 57.182 58.000 -0.483 0.000 1.196 33 F CB 0.677 39.176 39.000 -0.835 0.000 1.053 33 F HN 0.294 nan 8.300 nan 0.000 0.578 34 V N 1.093 120.527 119.914 -0.799 0.000 3.012 34 V HA 0.749 4.870 4.120 0.001 0.000 0.307 34 V C -1.605 174.343 176.094 -0.243 0.000 1.166 34 V CA -0.687 61.392 62.300 -0.368 0.000 0.974 34 V CB 2.355 34.017 31.823 -0.269 0.000 1.040 34 V HN 0.367 nan 8.190 nan 0.000 0.428 35 R N 4.005 124.483 120.500 -0.037 0.000 2.740 35 R HA 0.769 5.110 4.340 0.001 0.000 0.273 35 R C -2.314 174.089 176.300 0.171 0.000 0.998 35 R CA -0.411 55.708 56.100 0.032 0.000 0.900 35 R CB 1.973 32.251 30.300 -0.038 0.000 1.223 35 R HN 0.685 nan 8.270 nan 0.000 0.466 36 F N 2.361 122.344 119.950 0.056 0.000 2.596 36 F HA 0.516 5.043 4.527 0.000 0.000 0.311 36 F C -1.812 174.042 175.800 0.091 0.000 1.116 36 F CA -0.696 57.363 58.000 0.098 0.000 0.957 36 F CB 2.256 41.361 39.000 0.175 0.000 1.250 36 F HN 0.549 nan 8.300 nan 0.000 0.444 37 D N 2.679 122.773 120.400 -0.510 0.000 2.736 37 D HA 0.159 4.800 4.640 0.001 0.000 0.243 37 D C 0.473 176.572 176.300 -0.335 0.000 1.304 37 D CA 0.171 54.052 54.000 -0.198 0.000 0.934 37 D CB 2.231 42.952 40.800 -0.131 0.000 1.382 37 D HN 0.595 nan 8.370 nan 0.000 0.571 38 S N 2.550 118.295 115.700 0.076 0.000 2.440 38 S HA -0.179 4.292 4.470 0.001 0.000 0.238 38 S C 1.064 175.668 174.600 0.007 0.000 1.010 38 S CA 0.995 59.276 58.200 0.135 0.000 0.972 38 S CB 0.117 63.509 63.200 0.320 0.000 0.774 38 S HN 0.406 nan 8.310 nan 0.000 0.501 39 D N 1.768 122.160 120.400 -0.013 0.000 2.224 39 D HA 0.127 4.768 4.640 0.001 0.000 0.205 39 D C 0.680 176.944 176.300 -0.061 0.000 0.965 39 D CA 0.432 54.418 54.000 -0.023 0.000 0.852 39 D CB -0.481 40.312 40.800 -0.012 0.000 0.947 39 D HN 0.365 nan 8.370 nan 0.000 0.494 40 S N 0.241 115.873 115.700 -0.113 0.000 2.554 40 S HA 0.057 4.528 4.470 0.001 0.000 0.290 40 S C 1.475 176.022 174.600 -0.090 0.000 1.309 40 S CA 0.161 58.290 58.200 -0.118 0.000 1.047 40 S CB 1.211 64.304 63.200 -0.179 0.000 0.828 40 S HN 0.280 nan 8.310 nan 0.000 0.509 41 A N 2.569 125.347 122.820 -0.070 0.000 1.978 41 A HA -0.009 4.311 4.320 0.001 0.000 0.220 41 A C 1.364 178.916 177.584 -0.054 0.000 1.170 41 A CA 1.341 53.347 52.037 -0.051 0.000 0.636 41 A CB -0.069 18.904 19.000 -0.044 0.000 0.810 41 A HN 0.554 nan 8.150 nan 0.000 0.448 42 S N 0.411 116.066 115.700 -0.075 0.000 2.399 42 S HA 0.483 4.953 4.470 0.001 0.000 0.215 42 S C -2.999 171.528 174.600 -0.121 0.000 1.456 42 S CA -1.435 56.724 58.200 -0.070 0.000 1.199 42 S CB 0.518 63.685 63.200 -0.055 0.000 1.063 42 S HN 0.056 nan 8.310 nan 0.000 0.476 43 P HA 0.170 nan 4.420 nan 0.000 0.260 43 P C -0.609 176.564 177.300 -0.211 0.000 1.207 43 P CA 0.260 63.161 63.100 -0.332 0.000 0.780 43 P CB 0.082 31.692 31.700 -0.148 0.000 0.789 44 R N 1.909 122.207 120.500 -0.335 0.000 2.687 44 R HA 0.570 4.911 4.340 0.001 0.000 0.265 44 R C -1.223 175.191 176.300 0.189 0.000 1.048 44 R CA -1.208 54.949 56.100 0.096 0.000 0.884 44 R CB 0.429 30.777 30.300 0.080 0.000 1.258 44 R HN 0.088 nan 8.270 nan 0.000 0.469 45 M N 2.787 122.663 119.600 0.461 0.000 2.246 45 M HA 0.128 4.609 4.480 0.001 0.000 0.350 45 M C -0.655 175.839 176.300 0.324 0.000 1.406 45 M CA 0.719 56.287 55.300 0.448 0.000 1.089 45 M CB 0.351 33.215 32.600 0.440 0.000 1.782 45 M HN 0.614 nan 8.290 nan 0.000 0.457 46 E N 6.439 126.730 120.200 0.152 0.000 2.317 46 E HA 0.662 5.012 4.350 0.001 0.000 0.270 46 E C -2.924 173.604 176.600 -0.120 0.000 0.885 46 E CA -2.346 53.970 56.400 -0.140 0.000 0.760 46 E CB 1.248 30.839 29.700 -0.181 0.000 1.227 46 E HN 0.370 nan 8.360 nan 0.000 0.434 47 P HA 0.007 nan 4.420 nan 0.000 0.266 47 P C -0.336 176.875 177.300 -0.147 0.000 1.195 47 P CA -0.245 62.779 63.100 -0.127 0.000 0.768 47 P CB 0.840 32.404 31.700 -0.228 0.000 0.838 48 R N 0.838 121.245 120.500 -0.155 0.000 2.541 48 R HA 0.417 4.758 4.340 0.001 0.000 0.332 48 R C 0.091 176.250 176.300 -0.234 0.000 0.951 48 R CA -0.174 55.815 56.100 -0.184 0.000 1.136 48 R CB 0.869 31.051 30.300 -0.197 0.000 1.449 48 R HN 0.575 nan 8.270 nan 0.000 0.531 49 A N 0.939 123.545 122.820 -0.355 0.000 2.393 49 A HA 0.612 4.932 4.320 0.001 0.000 0.306 49 A C -2.227 175.038 177.584 -0.531 0.000 1.050 49 A CA -1.334 50.354 52.037 -0.580 0.000 0.724 49 A CB 1.897 20.151 19.000 -1.244 0.000 1.248 49 A HN -0.194 nan 8.150 nan 0.000 0.424 50 P HA -0.159 nan 4.420 nan 0.000 0.216 50 P C 1.157 178.443 177.300 -0.024 0.000 1.150 50 P CA 1.554 64.589 63.100 -0.109 0.000 0.843 50 P CB -0.042 31.665 31.700 0.012 0.000 0.787 51 W N -1.572 119.759 121.300 0.051 0.000 2.961 51 W HA 0.206 4.867 4.660 0.001 0.000 0.240 51 W C 0.721 177.289 176.519 0.082 0.000 1.305 51 W CA 0.093 57.469 57.345 0.052 0.000 1.465 51 W CB -1.063 28.413 29.460 0.026 0.000 1.135 51 W HN -0.116 nan 8.180 nan 0.000 0.688 52 V N 1.292 121.232 119.914 0.043 0.000 3.411 52 V HA -0.055 4.065 4.120 0.001 0.000 0.287 52 V C 2.196 178.478 176.094 0.314 0.000 1.543 52 V CA 0.945 63.341 62.300 0.161 0.000 1.028 52 V CB 0.236 32.087 31.823 0.048 0.000 0.840 52 V HN 0.099 nan 8.190 nan 0.000 0.435 53 E N 0.764 121.072 120.200 0.180 0.000 2.204 53 E HA -0.334 4.016 4.350 0.001 0.000 0.195 53 E C 1.685 178.430 176.600 0.242 0.000 0.990 53 E CA 1.679 58.182 56.400 0.172 0.000 0.821 53 E CB -0.287 29.426 29.700 0.022 0.000 0.750 53 E HN 0.871 nan 8.360 nan 0.000 0.477 54 Q N 0.976 120.901 119.800 0.210 0.000 2.230 54 Q HA -0.016 4.324 4.340 0.001 0.000 0.202 54 Q C 0.305 176.435 176.000 0.217 0.000 0.963 54 Q CA 0.459 56.371 55.803 0.182 0.000 0.866 54 Q CB -0.185 28.634 28.738 0.134 0.000 0.931 54 Q HN 0.082 nan 8.270 nan 0.000 0.452 55 E N 2.042 122.381 120.200 0.230 0.000 2.534 55 E HA 0.024 4.375 4.350 0.001 0.000 0.264 55 E C 0.481 177.247 176.600 0.278 0.000 0.981 55 E CA 0.874 57.326 56.400 0.086 0.000 0.948 55 E CB 0.196 29.607 29.700 -0.481 0.000 0.934 55 E HN 0.396 nan 8.360 nan 0.000 0.459 56 G N 3.373 112.290 108.800 0.195 0.000 2.750 56 G HA2 0.047 4.008 3.960 0.001 0.000 0.250 56 G HA3 0.047 4.008 3.960 0.001 0.000 0.250 56 G C -1.280 173.827 174.900 0.346 0.000 1.230 56 G CA -0.737 44.508 45.100 0.243 0.000 0.883 56 G HN 0.371 nan 8.290 nan 0.000 0.573 57 P HA -0.049 nan 4.420 nan 0.000 0.223 57 P C 0.891 178.344 177.300 0.256 0.000 1.151 57 P CA 1.109 64.415 63.100 0.343 0.000 0.787 57 P CB 0.282 32.116 31.700 0.224 0.000 0.788 58 E N -0.609 119.703 120.200 0.188 0.000 2.106 58 E HA -0.203 4.148 4.350 0.001 0.000 0.192 58 E C 2.158 178.812 176.600 0.090 0.000 0.984 58 E CA 0.873 57.349 56.400 0.126 0.000 0.806 58 E CB -1.523 28.246 29.700 0.115 0.000 0.750 58 E HN 0.263 nan 8.360 nan 0.000 0.458 59 Y N 0.345 120.607 120.300 -0.064 0.000 2.070 59 Y HA -0.255 4.296 4.550 0.002 0.000 0.280 59 Y C 1.666 177.356 175.900 -0.349 0.000 1.148 59 Y CA 1.787 59.727 58.100 -0.267 0.000 1.125 59 Y CB -0.498 37.711 38.460 -0.418 0.000 0.975 59 Y HN 0.042 nan 8.280 nan 0.000 0.492 60 W N 0.652 122.063 121.300 0.185 0.000 2.374 60 W HA -0.158 4.502 4.660 0.000 0.000 0.288 60 W C 2.539 179.053 176.519 -0.008 0.000 1.218 60 W CA 1.191 58.575 57.345 0.066 0.000 1.245 60 W CB -0.373 29.176 29.460 0.149 0.000 1.126 60 W HN 0.117 nan 8.180 nan 0.000 0.545 61 E N 1.124 121.423 120.200 0.165 0.000 2.106 61 E HA -0.234 4.117 4.350 0.001 0.000 0.192 61 E C 1.824 178.414 176.600 -0.017 0.000 0.984 61 E CA 1.654 58.106 56.400 0.087 0.000 0.806 61 E CB -0.137 29.611 29.700 0.081 0.000 0.750 61 E HN 0.486 nan 8.360 nan 0.000 0.458 62 E N -0.176 119.962 120.200 -0.103 0.000 2.076 62 E HA -0.132 4.218 4.350 0.001 0.000 0.190 62 E C 1.867 178.318 176.600 -0.248 0.000 0.979 62 E CA 0.656 56.955 56.400 -0.170 0.000 0.807 62 E CB 0.121 29.707 29.700 -0.189 0.000 0.761 62 E HN 0.052 nan 8.360 nan 0.000 0.454 63 E N 0.266 120.245 120.200 -0.368 0.000 2.085 63 E HA -0.167 4.183 4.350 0.001 0.000 0.194 63 E C 2.161 178.661 176.600 -0.167 0.000 0.994 63 E CA 1.648 57.837 56.400 -0.353 0.000 0.801 63 E CB -0.613 28.796 29.700 -0.485 0.000 0.743 63 E HN 0.283 nan 8.360 nan 0.000 0.453 64 T N 0.817 115.353 114.554 -0.030 0.000 2.701 64 T HA -0.147 4.204 4.350 0.001 0.000 0.263 64 T C 2.000 176.667 174.700 -0.056 0.000 1.040 64 T CA 1.535 63.677 62.100 0.070 0.000 1.147 64 T CB -0.156 68.815 68.868 0.172 0.000 0.865 64 T HN 0.148 nan 8.240 nan 0.000 0.426 65 R N 1.199 121.651 120.500 -0.080 0.000 2.091 65 R HA -0.115 4.225 4.340 0.001 0.000 0.238 65 R C 2.203 178.363 176.300 -0.232 0.000 1.136 65 R CA 1.647 57.676 56.100 -0.118 0.000 0.959 65 R CB -0.200 30.046 30.300 -0.090 0.000 0.856 65 R HN 0.264 nan 8.270 nan 0.000 0.437 66 N N -0.420 118.095 118.700 -0.308 0.000 2.106 66 N HA -0.110 4.631 4.740 0.001 0.000 0.188 66 N C 1.613 176.613 175.510 -0.851 0.000 1.029 66 N CA 2.040 54.800 53.050 -0.483 0.000 0.848 66 N CB -0.567 37.647 38.487 -0.455 0.000 1.007 66 N HN 0.258 nan 8.380 nan 0.000 0.423 67 T N 1.648 115.737 114.554 -0.775 0.000 2.833 67 T HA -0.038 4.312 4.350 0.001 0.000 0.269 67 T C 1.800 175.977 174.700 -0.871 0.000 1.054 67 T CA 0.967 62.529 62.100 -0.896 0.000 1.135 67 T CB 0.035 68.463 68.868 -0.733 0.000 0.869 67 T HN 0.308 nan 8.240 nan 0.000 0.466 68 K N 1.225 121.255 120.400 -0.618 0.000 2.097 68 K HA 0.063 4.383 4.320 0.001 0.000 0.206 68 K C 2.666 179.029 176.600 -0.395 0.000 1.049 68 K CA 1.140 57.183 56.287 -0.407 0.000 0.933 68 K CB -0.242 32.177 32.500 -0.134 0.000 0.717 68 K HN 0.294 nan 8.250 nan 0.000 0.442 69 A N 1.024 123.621 122.820 -0.371 0.000 1.969 69 A HA -0.166 4.154 4.320 0.001 0.000 0.218 69 A C 1.668 179.100 177.584 -0.254 0.000 1.169 69 A CA 1.203 53.079 52.037 -0.269 0.000 0.635 69 A CB -0.693 18.176 19.000 -0.219 0.000 0.810 69 A HN 0.371 nan 8.150 nan 0.000 0.445 70 H N -0.793 117.990 119.070 -0.479 0.000 2.357 70 H HA -0.004 4.552 4.556 0.001 0.000 0.301 70 H C 2.597 177.457 175.328 -0.780 0.000 1.082 70 H CA 0.625 56.347 56.048 -0.544 0.000 1.342 70 H CB 0.027 29.486 29.762 -0.505 0.000 1.389 70 H HN 0.564 nan 8.280 nan 0.000 0.511 71 A N 1.252 123.398 122.820 -1.123 0.000 1.883 71 A HA -0.229 4.091 4.320 0.001 0.000 0.217 71 A C 2.271 179.566 177.584 -0.481 0.000 1.186 71 A CA 1.534 52.799 52.037 -1.287 0.000 0.624 71 A CB -0.333 18.068 19.000 -0.998 0.000 0.822 71 A HN 0.341 nan 8.150 nan 0.000 0.444 72 Q N -0.564 119.037 119.800 -0.332 0.000 2.084 72 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 72 Q C 2.212 178.122 176.000 -0.150 0.000 0.978 72 Q CA 2.030 57.723 55.803 -0.183 0.000 0.844 72 Q CB -1.150 27.499 28.738 -0.148 0.000 0.898 72 Q HN 0.679 nan 8.270 nan 0.000 0.426 73 T N 1.730 116.183 114.554 -0.169 0.000 2.737 73 T HA -0.109 4.241 4.350 0.001 0.000 0.265 73 T C 1.250 175.889 174.700 -0.101 0.000 1.038 73 T CA 1.413 63.437 62.100 -0.127 0.000 1.144 73 T CB -0.220 68.572 68.868 -0.128 0.000 0.866 73 T HN 0.187 nan 8.240 nan 0.000 0.434 74 D N 0.677 121.026 120.400 -0.084 0.000 2.218 74 D HA -0.004 4.637 4.640 0.001 0.000 0.204 74 D C 2.335 178.647 176.300 0.021 0.000 0.976 74 D CA 0.705 54.718 54.000 0.022 0.000 0.853 74 D CB -0.164 40.758 40.800 0.203 0.000 0.939 74 D HN 0.280 nan 8.370 nan 0.000 0.481 75 R N -0.228 120.266 120.500 -0.011 0.000 2.092 75 R HA 0.009 4.350 4.340 0.001 0.000 0.231 75 R C 2.298 178.580 176.300 -0.030 0.000 1.119 75 R CA 0.751 56.853 56.100 0.004 0.000 0.970 75 R CB -0.182 30.112 30.300 -0.011 0.000 0.864 75 R HN 0.200 nan 8.270 nan 0.000 0.440 76 M N 0.753 120.316 119.600 -0.062 0.000 2.175 76 M HA -0.132 4.349 4.480 0.001 0.000 0.264 76 M C 1.162 177.393 176.300 -0.116 0.000 1.063 76 M CA 1.537 56.787 55.300 -0.084 0.000 1.119 76 M CB 0.050 32.596 32.600 -0.089 0.000 1.377 76 M HN 0.069 nan 8.290 nan 0.000 0.415 77 N N 0.797 119.427 118.700 -0.118 0.000 2.188 77 N HA -0.114 4.626 4.740 0.001 0.000 0.184 77 N C 1.755 177.154 175.510 -0.185 0.000 1.018 77 N CA 1.247 54.191 53.050 -0.177 0.000 0.858 77 N CB -0.492 37.883 38.487 -0.187 0.000 0.989 77 N HN 0.411 nan 8.380 nan 0.000 0.426 78 L N 1.479 122.654 121.223 -0.080 0.000 2.079 78 L HA -0.233 4.108 4.340 0.001 0.000 0.210 78 L C 2.578 179.404 176.870 -0.074 0.000 1.081 78 L CA 1.332 56.160 54.840 -0.020 0.000 0.752 78 L CB -0.350 41.753 42.059 0.073 0.000 0.896 78 L HN 0.350 nan 8.230 nan 0.000 0.433 79 Q N -1.890 117.852 119.800 -0.095 0.000 2.212 79 Q HA -0.102 4.238 4.340 0.001 0.000 0.199 79 Q C 1.905 177.777 176.000 -0.213 0.000 0.950 79 Q CA 1.562 57.298 55.803 -0.111 0.000 0.863 79 Q CB -0.559 28.131 28.738 -0.079 0.000 0.944 79 Q HN 0.271 nan 8.270 nan 0.000 0.465 80 T N 2.251 116.629 114.554 -0.294 0.000 2.708 80 T HA -0.044 4.307 4.350 0.001 0.000 0.266 80 T C 1.855 176.091 174.700 -0.772 0.000 1.037 80 T CA 1.084 62.881 62.100 -0.504 0.000 1.146 80 T CB -0.152 68.421 68.868 -0.491 0.000 0.865 80 T HN 0.192 nan 8.240 nan 0.000 0.435 81 L N 0.545 121.405 121.223 -0.606 0.000 2.141 81 L HA -0.020 4.321 4.340 0.001 0.000 0.209 81 L C 2.798 179.494 176.870 -0.290 0.000 1.094 81 L CA 1.234 55.748 54.840 -0.543 0.000 0.763 81 L CB -0.619 40.943 42.059 -0.829 0.000 0.908 81 L HN 0.213 nan 8.230 nan 0.000 0.437 82 R N 0.436 120.789 120.500 -0.245 0.000 2.127 82 R HA -0.138 4.202 4.340 0.001 0.000 0.238 82 R C 2.231 178.487 176.300 -0.073 0.000 1.134 82 R CA 1.408 57.437 56.100 -0.117 0.000 0.975 82 R CB -0.274 29.980 30.300 -0.077 0.000 0.865 82 R HN 0.365 nan 8.270 nan 0.000 0.447 83 G N -0.517 108.182 108.800 -0.169 0.000 2.394 83 G HA2 -0.238 3.722 3.960 0.001 0.000 0.214 83 G HA3 -0.238 3.722 3.960 0.001 0.000 0.214 83 G C 0.836 175.720 174.900 -0.026 0.000 1.176 83 G CA 0.425 45.451 45.100 -0.123 0.000 0.786 83 G HN 0.269 nan 8.290 nan 0.000 0.533 84 Y N 0.075 120.309 120.300 -0.110 0.000 2.165 84 Y HA -0.067 4.483 4.550 0.001 0.000 0.286 84 Y C 2.231 177.977 175.900 -0.256 0.000 1.155 84 Y CA 0.299 58.275 58.100 -0.207 0.000 1.164 84 Y CB -0.929 37.344 38.460 -0.311 0.000 0.978 84 Y HN 0.314 nan 8.280 nan 0.000 0.513 85 Y N -0.031 120.321 120.300 0.087 0.000 2.471 85 Y HA 0.080 4.628 4.550 -0.002 0.000 0.286 85 Y C 0.867 176.790 175.900 0.038 0.000 1.188 85 Y CA 0.033 58.170 58.100 0.061 0.000 1.286 85 Y CB -0.556 37.942 38.460 0.063 0.000 1.072 85 Y HN 0.139 nan 8.280 nan 0.000 0.517 86 N N 1.618 120.393 118.700 0.126 0.000 2.688 86 N HA -0.245 4.495 4.740 0.001 0.000 0.258 86 N C -0.963 174.604 175.510 0.095 0.000 1.016 86 N CA 0.498 53.598 53.050 0.083 0.000 0.747 86 N CB -0.808 37.720 38.487 0.069 0.000 0.895 86 N HN 0.503 nan 8.380 nan 0.000 0.543 87 Q N -0.032 119.819 119.800 0.084 0.000 2.248 87 Q HA 0.473 4.814 4.340 0.001 0.000 0.263 87 Q C 0.212 176.267 176.000 0.092 0.000 1.007 87 Q CA -0.709 55.148 55.803 0.090 0.000 0.877 87 Q CB 1.518 30.277 28.738 0.035 0.000 1.315 87 Q HN 0.438 nan 8.270 nan 0.000 0.454 88 S N 0.442 116.214 115.700 0.120 0.000 2.563 88 S HA -0.085 4.386 4.470 0.001 0.000 0.269 88 S C 0.327 174.993 174.600 0.110 0.000 1.364 88 S CA 0.363 58.622 58.200 0.099 0.000 1.010 88 S CB 0.412 63.666 63.200 0.090 0.000 0.877 88 S HN 0.644 nan 8.310 nan 0.000 0.549 89 E N 1.175 121.419 120.200 0.074 0.000 2.481 89 E HA 0.278 4.629 4.350 0.001 0.000 0.198 89 E C 1.124 177.758 176.600 0.056 0.000 1.027 89 E CA 0.375 56.815 56.400 0.066 0.000 0.900 89 E CB 0.261 29.985 29.700 0.039 0.000 0.993 89 E HN 0.632 nan 8.360 nan 0.000 0.482 90 A N 1.103 123.953 122.820 0.049 0.000 2.343 90 A HA 0.125 4.445 4.320 0.001 0.000 0.223 90 A C 1.062 178.647 177.584 0.002 0.000 1.214 90 A CA -0.253 51.798 52.037 0.023 0.000 0.900 90 A CB 0.287 19.297 19.000 0.016 0.000 0.942 90 A HN 0.169 nan 8.150 nan 0.000 0.507 91 S N -0.382 115.325 115.700 0.011 0.000 2.616 91 S HA 0.544 5.015 4.470 0.001 0.000 0.277 91 S C 0.144 174.607 174.600 -0.228 0.000 1.234 91 S CA -0.220 57.917 58.200 -0.104 0.000 1.028 91 S CB 1.424 64.579 63.200 -0.075 0.000 0.988 91 S HN 0.256 nan 8.310 nan 0.000 0.522 92 S N 1.158 116.644 115.700 -0.357 0.000 2.525 92 S HA 0.441 4.911 4.470 0.001 0.000 0.278 92 S C -1.000 173.224 174.600 -0.627 0.000 1.234 92 S CA -0.576 57.437 58.200 -0.311 0.000 1.058 92 S CB -0.055 63.036 63.200 -0.180 0.000 0.983 92 S HN 0.776 nan 8.310 nan 0.000 0.495 93 H N 1.648 120.691 119.070 -0.045 0.000 2.895 93 H HA 0.430 4.986 4.556 -0.000 0.000 0.373 93 H C -0.835 174.438 175.328 -0.092 0.000 1.174 93 H CA -0.537 55.440 56.048 -0.118 0.000 1.144 93 H CB 1.929 31.659 29.762 -0.054 0.000 1.793 93 H HN 0.512 nan 8.280 nan 0.000 0.551 94 T N 2.668 117.178 114.554 -0.074 0.000 2.809 94 T HA 0.279 4.629 4.350 0.001 0.000 0.284 94 T C -0.418 174.313 174.700 0.051 0.000 0.992 94 T CA -0.613 61.480 62.100 -0.012 0.000 0.957 94 T CB 1.158 69.999 68.868 -0.045 0.000 0.942 94 T HN 0.172 nan 8.240 nan 0.000 0.439 95 L N 4.201 125.537 121.223 0.188 0.000 2.295 95 L HA 0.473 4.814 4.340 0.001 0.000 0.281 95 L C -0.439 176.620 176.870 0.315 0.000 1.018 95 L CA -0.134 54.885 54.840 0.300 0.000 0.841 95 L CB 1.079 43.316 42.059 0.296 0.000 1.218 95 L HN 0.592 nan 8.230 nan 0.000 0.424 96 Q N 3.542 123.535 119.800 0.322 0.000 2.245 96 Q HA 0.430 4.770 4.340 0.001 0.000 0.256 96 Q C -1.673 174.561 176.000 0.391 0.000 0.942 96 Q CA -0.361 55.618 55.803 0.294 0.000 0.896 96 Q CB 2.235 31.076 28.738 0.173 0.000 1.272 96 Q HN 0.694 nan 8.270 nan 0.000 0.442 97 W N 4.324 125.670 121.300 0.078 0.000 2.844 97 W HA 0.656 5.317 4.660 0.002 0.000 0.340 97 W C -1.644 174.883 176.519 0.014 0.000 1.093 97 W CA -0.866 56.395 57.345 -0.140 0.000 1.212 97 W CB 1.724 31.009 29.460 -0.292 0.000 1.422 97 W HN 0.498 nan 8.180 nan 0.000 0.515 98 M N 8.545 127.571 119.600 -0.957 0.000 2.413 98 M HA 0.588 5.069 4.480 0.001 0.000 0.287 98 M C -2.479 173.131 176.300 -1.150 0.000 1.186 98 M CA -0.680 54.067 55.300 -0.921 0.000 0.927 98 M CB 1.854 34.318 32.600 -0.226 0.000 1.715 98 M HN 0.709 nan 8.290 nan 0.000 0.478 99 I N 2.219 122.192 120.570 -0.996 0.000 2.913 99 I HA 0.893 5.064 4.170 0.001 0.000 0.302 99 I C -1.005 174.991 176.117 -0.201 0.000 1.246 99 I CA -0.057 60.967 61.300 -0.460 0.000 1.010 99 I CB 2.525 40.335 38.000 -0.317 0.000 1.259 99 I HN 0.903 nan 8.210 nan 0.000 0.434 100 G N 4.028 112.858 108.800 0.049 0.000 2.489 100 G HA2 0.519 4.480 3.960 0.001 0.000 0.291 100 G HA3 0.519 4.480 3.960 0.001 0.000 0.291 100 G C -1.826 173.207 174.900 0.221 0.000 1.487 100 G CA -0.355 44.816 45.100 0.118 0.000 0.795 100 G HN 0.913 nan 8.290 nan 0.000 0.513 101 c N -0.117 118.591 118.600 0.180 0.000 2.626 101 c HA 0.894 5.464 4.570 0.001 0.000 0.310 101 c C -1.186 172.979 174.090 0.124 0.000 1.191 101 c CA -1.290 55.124 56.329 0.141 0.000 1.517 101 c CB 1.599 44.153 42.510 0.074 0.000 2.102 101 c HN 0.635 nan 8.230 nan 0.000 0.479 102 D N 2.121 122.589 120.400 0.113 0.000 2.362 102 D HA 0.709 5.349 4.640 0.001 0.000 0.247 102 D C -0.536 175.787 176.300 0.040 0.000 1.050 102 D CA -0.123 53.930 54.000 0.089 0.000 0.839 102 D CB 1.864 42.739 40.800 0.125 0.000 1.283 102 D HN 0.384 nan 8.370 nan 0.000 0.477 103 L N 1.156 122.395 121.223 0.027 0.000 2.344 103 L HA 0.630 4.970 4.340 0.001 0.000 0.272 103 L C 1.286 178.160 176.870 0.007 0.000 1.035 103 L CA -0.518 54.330 54.840 0.014 0.000 0.807 103 L CB 1.509 43.570 42.059 0.002 0.000 1.237 103 L HN 0.429 nan 8.230 nan 0.000 0.442 104 G N 0.090 108.896 108.800 0.010 0.000 2.525 104 G HA2 0.375 4.336 3.960 0.001 0.000 0.287 104 G HA3 0.375 4.336 3.960 0.001 0.000 0.287 104 G C 0.677 175.574 174.900 -0.004 0.000 1.350 104 G CA 0.033 45.131 45.100 -0.004 0.000 1.039 104 G HN 0.627 nan 8.290 nan 0.000 0.513 105 S N 0.606 116.296 115.700 -0.016 0.000 2.370 105 S HA -0.167 4.303 4.470 0.001 0.000 0.226 105 S C 1.976 176.585 174.600 0.015 0.000 1.033 105 S CA 1.785 59.975 58.200 -0.016 0.000 1.011 105 S CB -0.279 62.909 63.200 -0.021 0.000 0.852 105 S HN 0.811 nan 8.310 nan 0.000 0.457 106 D N 0.828 121.239 120.400 0.019 0.000 2.350 106 D HA 0.056 4.697 4.640 0.001 0.000 0.216 106 D C 1.305 177.645 176.300 0.067 0.000 0.968 106 D CA 0.910 54.927 54.000 0.029 0.000 0.894 106 D CB -0.775 40.033 40.800 0.014 0.000 0.909 106 D HN 0.511 nan 8.370 nan 0.000 0.520 107 G N 0.442 109.300 108.800 0.097 0.000 2.132 107 G HA2 -0.309 3.652 3.960 0.001 0.000 0.234 107 G HA3 -0.309 3.652 3.960 0.001 0.000 0.234 107 G C 0.203 175.221 174.900 0.197 0.000 0.989 107 G CA 0.053 45.271 45.100 0.197 0.000 0.676 107 G HN 0.519 nan 8.290 nan 0.000 0.522 108 R N -0.806 119.751 120.500 0.096 0.000 2.643 108 R HA 0.648 4.989 4.340 0.001 0.000 0.272 108 R C 0.487 176.810 176.300 0.039 0.000 0.995 108 R CA -1.043 55.099 56.100 0.071 0.000 1.032 108 R CB 0.728 31.048 30.300 0.034 0.000 1.126 108 R HN 0.288 nan 8.270 nan 0.000 0.505 109 L N 3.970 125.208 121.223 0.026 0.000 2.654 109 L HA -0.018 4.323 4.340 0.001 0.000 0.271 109 L C 0.146 177.010 176.870 -0.009 0.000 1.169 109 L CA 0.884 55.727 54.840 0.004 0.000 0.947 109 L CB 0.139 42.194 42.059 -0.006 0.000 1.232 109 L HN 0.715 nan 8.230 nan 0.000 0.486 110 L N 5.081 126.298 121.223 -0.011 0.000 2.221 110 L HA 0.197 4.538 4.340 0.001 0.000 0.202 110 L C 0.758 177.594 176.870 -0.056 0.000 1.074 110 L CA 0.341 55.167 54.840 -0.023 0.000 0.795 110 L CB -0.221 41.832 42.059 -0.011 0.000 0.960 110 L HN 0.773 nan 8.230 nan 0.000 0.458 111 R N -0.799 119.658 120.500 -0.071 0.000 2.634 111 R HA 0.585 4.926 4.340 0.001 0.000 0.263 111 R C -0.977 175.194 176.300 -0.214 0.000 1.060 111 R CA -0.640 55.349 56.100 -0.185 0.000 0.898 111 R CB 1.115 31.269 30.300 -0.244 0.000 1.253 111 R HN -0.099 nan 8.270 nan 0.000 0.461 112 G N 1.212 109.813 108.800 -0.331 0.000 2.537 112 G HA2 0.756 4.717 3.960 0.001 0.000 0.308 112 G HA3 0.756 4.717 3.960 0.001 0.000 0.308 112 G C -1.735 172.924 174.900 -0.401 0.000 1.237 112 G CA -0.770 44.210 45.100 -0.200 0.000 0.968 112 G HN 0.421 nan 8.290 nan 0.000 0.481 113 Y N -1.260 119.035 120.300 -0.009 0.000 2.581 113 Y HA 0.631 5.181 4.550 0.001 0.000 0.337 113 Y C -0.336 175.546 175.900 -0.031 0.000 1.108 113 Y CA -1.048 57.036 58.100 -0.027 0.000 1.033 113 Y CB 2.803 41.238 38.460 -0.042 0.000 1.318 113 Y HN 0.653 nan 8.280 nan 0.000 0.459 114 E N 1.881 122.181 120.200 0.166 0.000 2.349 114 E HA 0.474 4.825 4.350 0.001 0.000 0.290 114 E C -2.001 174.694 176.600 0.158 0.000 0.901 114 E CA -0.519 55.941 56.400 0.100 0.000 0.800 114 E CB 1.328 31.152 29.700 0.206 0.000 1.303 114 E HN 0.717 nan 8.360 nan 0.000 0.397 115 Q N 2.467 122.291 119.800 0.040 0.000 2.416 115 Q HA 0.442 4.783 4.340 0.001 0.000 0.281 115 Q C -1.579 174.493 176.000 0.120 0.000 1.067 115 Q CA -0.895 55.002 55.803 0.157 0.000 0.809 115 Q CB 2.592 31.411 28.738 0.135 0.000 1.418 115 Q HN 0.514 nan 8.270 nan 0.000 0.411 116 Y N -0.314 120.185 120.300 0.331 0.000 2.499 116 Y HA 0.757 5.310 4.550 0.004 0.000 0.347 116 Y C -0.696 175.414 175.900 0.349 0.000 0.987 116 Y CA -0.818 57.508 58.100 0.377 0.000 1.044 116 Y CB 2.456 41.185 38.460 0.448 0.000 1.245 116 Y HN 0.706 nan 8.280 nan 0.000 0.461 117 A N 2.517 125.641 122.820 0.507 0.000 2.422 117 A HA 0.626 4.946 4.320 0.001 0.000 0.302 117 A C -2.503 175.291 177.584 0.350 0.000 1.041 117 A CA -0.577 51.685 52.037 0.375 0.000 0.708 117 A CB 0.991 20.132 19.000 0.235 0.000 1.257 117 A HN 0.630 nan 8.150 nan 0.000 0.414 118 Y N 1.660 122.036 120.300 0.128 0.000 2.341 118 Y HA 0.432 4.982 4.550 -0.000 0.000 0.338 118 Y C -0.096 175.794 175.900 -0.017 0.000 0.965 118 Y CA -0.782 57.309 58.100 -0.016 0.000 1.108 118 Y CB 1.137 39.475 38.460 -0.203 0.000 1.180 118 Y HN 0.884 nan 8.280 nan 0.000 0.458 119 D N 4.623 124.694 120.400 -0.547 0.000 2.701 119 D HA -0.201 4.440 4.640 0.001 0.000 0.235 119 D C 1.207 177.407 176.300 -0.167 0.000 1.155 119 D CA 1.967 55.719 54.000 -0.414 0.000 0.649 119 D CB -1.084 39.385 40.800 -0.550 0.000 1.050 119 D HN 1.215 nan 8.370 nan 0.000 0.425 120 G N -1.061 107.695 108.800 -0.072 0.000 2.241 120 G HA2 -0.350 3.611 3.960 0.001 0.000 0.244 120 G HA3 -0.350 3.611 3.960 0.001 0.000 0.244 120 G C 0.376 175.294 174.900 0.030 0.000 0.998 120 G CA 0.667 45.756 45.100 -0.019 0.000 0.621 120 G HN 0.501 nan 8.290 nan 0.000 0.519 121 K N 0.966 121.403 120.400 0.062 0.000 2.156 121 K HA 0.459 4.779 4.320 0.001 0.000 0.250 121 K C -0.601 176.115 176.600 0.194 0.000 0.955 121 K CA -0.961 55.394 56.287 0.115 0.000 0.855 121 K CB 1.183 33.754 32.500 0.119 0.000 1.101 121 K HN 0.098 nan 8.250 nan 0.000 0.434 122 D N 1.261 121.772 120.400 0.185 0.000 2.488 122 D HA -0.067 4.574 4.640 0.001 0.000 0.238 122 D C -0.139 176.354 176.300 0.322 0.000 1.138 122 D CA 0.855 54.993 54.000 0.230 0.000 0.873 122 D CB 0.643 41.545 40.800 0.169 0.000 1.183 122 D HN 0.544 nan 8.370 nan 0.000 0.458 123 Y N 2.261 122.699 120.300 0.230 0.000 2.891 123 Y HA 0.236 4.787 4.550 0.001 0.000 0.228 123 Y C -0.379 175.649 175.900 0.212 0.000 1.000 123 Y CA -0.250 57.991 58.100 0.235 0.000 1.491 123 Y CB 0.494 39.118 38.460 0.272 0.000 1.394 123 Y HN 0.330 nan 8.280 nan 0.000 0.477 124 L N 1.372 122.750 121.223 0.258 0.000 2.386 124 L HA 0.838 5.179 4.340 0.001 0.000 0.271 124 L C -1.346 175.748 176.870 0.373 0.000 0.993 124 L CA -0.626 54.317 54.840 0.171 0.000 0.819 124 L CB 1.756 43.881 42.059 0.110 0.000 1.294 124 L HN 0.271 nan 8.230 nan 0.000 0.414 125 A N 4.210 127.244 122.820 0.357 0.000 2.449 125 A HA 0.693 5.014 4.320 0.001 0.000 0.302 125 A C -1.704 176.101 177.584 0.368 0.000 1.048 125 A CA -0.584 51.666 52.037 0.354 0.000 0.708 125 A CB 1.405 20.541 19.000 0.227 0.000 1.274 125 A HN 0.703 nan 8.150 nan 0.000 0.410 126 L N 2.037 123.390 121.223 0.217 0.000 2.331 126 L HA 0.313 4.654 4.340 0.001 0.000 0.278 126 L C 0.275 177.059 176.870 -0.143 0.000 1.106 126 L CA 0.209 54.907 54.840 -0.236 0.000 0.824 126 L CB 0.185 42.033 42.059 -0.351 0.000 1.142 126 L HN 0.814 nan 8.230 nan 0.000 0.443 127 N N 2.929 121.502 118.700 -0.212 0.000 2.354 127 N HA 0.045 4.785 4.740 0.001 0.000 0.246 127 N C 0.623 176.035 175.510 -0.162 0.000 1.285 127 N CA -0.345 52.629 53.050 -0.127 0.000 0.925 127 N CB 0.441 38.860 38.487 -0.112 0.000 1.174 127 N HN 0.681 nan 8.380 nan 0.000 0.478 128 E N 0.286 120.403 120.200 -0.137 0.000 2.171 128 E HA -0.264 4.086 4.350 0.001 0.000 0.197 128 E C 0.667 177.169 176.600 -0.163 0.000 0.997 128 E CA 1.608 57.901 56.400 -0.177 0.000 0.810 128 E CB -0.111 29.507 29.700 -0.136 0.000 0.738 128 E HN 0.631 nan 8.360 nan 0.000 0.467 129 D N -0.305 120.013 120.400 -0.137 0.000 2.348 129 D HA -0.139 4.502 4.640 0.001 0.000 0.216 129 D C 0.981 177.194 176.300 -0.145 0.000 0.970 129 D CA 0.362 54.289 54.000 -0.122 0.000 0.889 129 D CB -0.348 40.392 40.800 -0.099 0.000 0.912 129 D HN 0.200 nan 8.370 nan 0.000 0.524 130 L N -1.680 119.426 121.223 -0.195 0.000 4.179 130 L HA -0.306 4.034 4.340 0.001 0.000 0.418 130 L C 0.790 177.519 176.870 -0.234 0.000 1.168 130 L CA 0.661 55.367 54.840 -0.223 0.000 0.972 130 L CB -1.618 40.356 42.059 -0.142 0.000 2.005 130 L HN 0.239 nan 8.230 nan 0.000 0.935 131 R N -0.994 119.363 120.500 -0.239 0.000 2.531 131 R HA 0.248 4.588 4.340 0.001 0.000 0.316 131 R C 0.364 176.531 176.300 -0.222 0.000 0.955 131 R CA 0.713 56.703 56.100 -0.184 0.000 1.120 131 R CB 1.169 31.411 30.300 -0.097 0.000 1.361 131 R HN 0.468 nan 8.270 nan 0.000 0.534 132 S N -1.249 114.232 115.700 -0.365 0.000 2.625 132 S HA 0.587 5.057 4.470 0.001 0.000 0.271 132 S C -1.499 172.796 174.600 -0.509 0.000 1.161 132 S CA -1.050 56.967 58.200 -0.306 0.000 0.820 132 S CB 1.330 64.472 63.200 -0.097 0.000 1.137 132 S HN 0.183 nan 8.310 nan 0.000 0.470 133 W N 0.033 121.345 121.300 0.019 0.000 2.736 133 W HA 0.730 5.392 4.660 0.004 0.000 0.355 133 W C -0.470 176.054 176.519 0.009 0.000 1.102 133 W CA -0.592 56.767 57.345 0.023 0.000 1.164 133 W CB 1.799 31.273 29.460 0.023 0.000 1.422 133 W HN 0.634 nan 8.180 nan 0.000 0.572 134 T N 1.710 116.428 114.554 0.273 0.000 2.881 134 T HA 0.639 4.990 4.350 0.001 0.000 0.291 134 T C -0.624 174.138 174.700 0.104 0.000 0.990 134 T CA -0.503 61.683 62.100 0.143 0.000 0.976 134 T CB 0.955 69.885 68.868 0.103 0.000 0.970 134 T HN 0.524 nan 8.240 nan 0.000 0.438 135 A N 1.951 124.788 122.820 0.029 0.000 2.306 135 A HA 0.786 5.106 4.320 0.001 0.000 0.314 135 A C 1.271 178.832 177.584 -0.037 0.000 1.164 135 A CA -0.386 51.610 52.037 -0.069 0.000 0.822 135 A CB 0.581 19.505 19.000 -0.127 0.000 1.130 135 A HN 0.980 nan 8.150 nan 0.000 0.496 136 A N 1.593 124.386 122.820 -0.046 0.000 2.021 136 A HA 0.359 4.680 4.320 0.001 0.000 0.216 136 A C 0.629 178.235 177.584 0.037 0.000 1.163 136 A CA 1.586 53.642 52.037 0.032 0.000 0.676 136 A CB -0.275 18.786 19.000 0.101 0.000 0.818 136 A HN 0.962 nan 8.150 nan 0.000 0.453 137 D N -4.395 116.003 120.400 -0.003 0.000 2.838 137 D HA 0.184 4.824 4.640 0.001 0.000 0.334 137 D C 0.776 177.034 176.300 -0.071 0.000 1.315 137 D CA 0.415 54.422 54.000 0.011 0.000 0.917 137 D CB -0.202 40.665 40.800 0.112 0.000 1.435 137 D HN -0.015 nan 8.370 nan 0.000 0.517 138 T N -2.726 111.780 114.554 -0.079 0.000 2.788 138 T HA -0.053 4.297 4.350 0.001 0.000 0.268 138 T C 1.960 176.510 174.700 -0.250 0.000 1.044 138 T CA 1.914 63.928 62.100 -0.144 0.000 1.139 138 T CB -0.808 67.987 68.868 -0.121 0.000 0.867 138 T HN 0.600 nan 8.240 nan 0.000 0.454 139 A N 2.001 124.640 122.820 -0.301 0.000 1.902 139 A HA 0.333 4.654 4.320 0.001 0.000 0.217 139 A C 2.838 180.180 177.584 -0.405 0.000 1.181 139 A CA 1.879 53.642 52.037 -0.457 0.000 0.623 139 A CB -1.416 17.254 19.000 -0.550 0.000 0.818 139 A HN 0.799 nan 8.150 nan 0.000 0.443 140 A N -0.696 121.904 122.820 -0.367 0.000 2.019 140 A HA -0.182 4.138 4.320 0.001 0.000 0.219 140 A C 2.041 179.379 177.584 -0.410 0.000 1.164 140 A CA 1.504 53.126 52.037 -0.692 0.000 0.644 140 A CB -0.517 17.977 19.000 -0.844 0.000 0.805 140 A HN 0.682 nan 8.150 nan 0.000 0.449 141 Q N -0.532 119.090 119.800 -0.297 0.000 2.226 141 Q HA -0.083 4.258 4.340 0.001 0.000 0.204 141 Q C 1.871 177.726 176.000 -0.242 0.000 0.975 141 Q CA 1.266 56.938 55.803 -0.217 0.000 0.866 141 Q CB -0.299 28.341 28.738 -0.164 0.000 0.915 141 Q HN 0.757 nan 8.270 nan 0.000 0.440 142 I N 0.151 120.518 120.570 -0.338 0.000 2.202 142 I HA -0.242 3.929 4.170 0.001 0.000 0.242 142 I C 2.167 178.130 176.117 -0.258 0.000 1.091 142 I CA 0.931 62.021 61.300 -0.349 0.000 1.368 142 I CB -0.191 37.418 38.000 -0.652 0.000 1.058 142 I HN 0.073 nan 8.210 nan 0.000 0.410 143 S N 0.442 115.990 115.700 -0.254 0.000 2.399 143 S HA -0.217 4.253 4.470 0.001 0.000 0.231 143 S C 1.966 176.405 174.600 -0.268 0.000 1.022 143 S CA 1.303 59.406 58.200 -0.163 0.000 0.983 143 S CB -0.234 62.925 63.200 -0.069 0.000 0.803 143 S HN 0.356 nan 8.310 nan 0.000 0.480 144 K N 1.334 121.565 120.400 -0.281 0.000 2.001 144 K HA -0.048 4.272 4.320 0.001 0.000 0.208 144 K C 2.323 178.785 176.600 -0.231 0.000 1.048 144 K CA 0.956 57.069 56.287 -0.291 0.000 0.932 144 K CB -0.096 32.313 32.500 -0.152 0.000 0.715 144 K HN 0.176 nan 8.250 nan 0.000 0.437 145 R N 0.686 121.092 120.500 -0.157 0.000 2.091 145 R HA -0.140 4.201 4.340 0.001 0.000 0.238 145 R C 2.445 178.680 176.300 -0.109 0.000 1.136 145 R CA 1.441 57.479 56.100 -0.104 0.000 0.959 145 R CB -0.246 30.000 30.300 -0.090 0.000 0.856 145 R HN 0.234 nan 8.270 nan 0.000 0.437 146 K N 0.396 120.715 120.400 -0.134 0.000 2.097 146 K HA -0.136 4.184 4.320 0.001 0.000 0.206 146 K C 2.011 178.526 176.600 -0.141 0.000 1.049 146 K CA 1.332 57.551 56.287 -0.112 0.000 0.933 146 K CB -0.011 32.431 32.500 -0.097 0.000 0.717 146 K HN 0.187 nan 8.250 nan 0.000 0.442 147 C N 0.857 120.001 119.300 -0.260 0.000 2.457 147 C HA -0.003 4.457 4.460 0.001 0.000 0.278 147 C C 2.209 177.138 174.990 -0.103 0.000 1.309 147 C CA 0.572 59.391 59.018 -0.333 0.000 1.735 147 C CB -0.539 26.622 27.740 -0.964 0.000 1.992 147 C HN 0.545 nan 8.230 nan 0.000 0.493 148 E N 1.151 121.314 120.200 -0.063 0.000 2.047 148 E HA -0.116 4.234 4.350 0.001 0.000 0.191 148 E C 2.336 178.965 176.600 0.048 0.000 0.987 148 E CA 1.270 57.717 56.400 0.078 0.000 0.799 148 E CB -0.296 29.450 29.700 0.077 0.000 0.752 148 E HN 0.610 nan 8.360 nan 0.000 0.449 149 A N 1.159 123.981 122.820 0.004 0.000 2.076 149 A HA -0.078 4.243 4.320 0.001 0.000 0.220 149 A C 2.193 179.784 177.584 0.012 0.000 1.160 149 A CA 1.587 53.627 52.037 0.004 0.000 0.653 149 A CB -0.361 18.630 19.000 -0.014 0.000 0.801 149 A HN 0.269 nan 8.150 nan 0.000 0.455 150 A N -1.345 121.483 122.820 0.012 0.000 2.308 150 A HA 0.293 4.614 4.320 0.001 0.000 0.217 150 A C 0.936 178.554 177.584 0.058 0.000 1.216 150 A CA 0.715 52.765 52.037 0.022 0.000 0.864 150 A CB -0.453 18.548 19.000 0.002 0.000 0.902 150 A HN 0.646 nan 8.150 nan 0.000 0.499 151 N N -1.032 117.720 118.700 0.087 0.000 2.696 151 N HA -0.194 4.547 4.740 0.001 0.000 0.249 151 N C 0.814 176.413 175.510 0.148 0.000 1.090 151 N CA 1.086 54.207 53.050 0.118 0.000 0.716 151 N CB -1.806 36.728 38.487 0.078 0.000 1.020 151 N HN 0.801 nan 8.380 nan 0.000 0.548 152 V N -3.561 116.468 119.914 0.191 0.000 2.809 152 V HA 0.115 4.236 4.120 0.001 0.000 0.256 152 V C 2.276 178.557 176.094 0.312 0.000 1.080 152 V CA 1.679 64.110 62.300 0.219 0.000 1.102 152 V CB -0.914 31.024 31.823 0.192 0.000 0.705 152 V HN 0.441 nan 8.190 nan 0.000 0.475 153 A N 0.658 123.721 122.820 0.406 0.000 1.927 153 A HA -0.287 4.034 4.320 0.001 0.000 0.220 153 A C 2.167 179.817 177.584 0.109 0.000 1.185 153 A CA 2.357 54.534 52.037 0.233 0.000 0.639 153 A CB -0.740 18.288 19.000 0.047 0.000 0.820 153 A HN 0.672 nan 8.150 nan 0.000 0.451 154 E N -0.817 119.446 120.200 0.104 0.000 2.085 154 E HA -0.235 4.116 4.350 0.001 0.000 0.194 154 E C 2.307 178.963 176.600 0.093 0.000 0.994 154 E CA 1.343 57.788 56.400 0.074 0.000 0.801 154 E CB -0.165 29.575 29.700 0.067 0.000 0.743 154 E HN 0.585 nan 8.360 nan 0.000 0.453 155 Q N 0.169 120.039 119.800 0.116 0.000 2.124 155 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 155 Q C 2.099 178.191 176.000 0.153 0.000 0.977 155 Q CA 1.111 56.987 55.803 0.122 0.000 0.850 155 Q CB -0.149 28.657 28.738 0.113 0.000 0.901 155 Q HN 0.214 nan 8.270 nan 0.000 0.429 156 R N 0.604 121.206 120.500 0.169 0.000 2.073 156 R HA -0.054 4.286 4.340 0.001 0.000 0.229 156 R C 2.246 178.659 176.300 0.188 0.000 1.120 156 R CA 1.374 57.590 56.100 0.193 0.000 0.967 156 R CB -0.679 29.747 30.300 0.210 0.000 0.862 156 R HN 0.425 nan 8.270 nan 0.000 0.436 157 R N 0.895 121.457 120.500 0.103 0.000 2.115 157 R HA 0.111 4.452 4.340 0.001 0.000 0.230 157 R C 2.069 178.421 176.300 0.086 0.000 1.111 157 R CA 1.267 57.406 56.100 0.065 0.000 0.976 157 R CB -0.463 29.838 30.300 0.002 0.000 0.870 157 R HN 0.083 nan 8.270 nan 0.000 0.445 158 A N 1.091 123.973 122.820 0.105 0.000 1.908 158 A HA -0.235 4.086 4.320 0.001 0.000 0.218 158 A C 2.085 179.742 177.584 0.122 0.000 1.181 158 A CA 1.400 53.495 52.037 0.098 0.000 0.627 158 A CB -0.916 18.146 19.000 0.103 0.000 0.818 158 A HN 0.634 nan 8.150 nan 0.000 0.445 159 Y N 0.395 120.733 120.300 0.064 0.000 2.163 159 Y HA -0.120 4.431 4.550 0.002 0.000 0.288 159 Y C 1.939 177.889 175.900 0.084 0.000 1.136 159 Y CA 1.837 59.982 58.100 0.076 0.000 1.147 159 Y CB -0.324 38.185 38.460 0.083 0.000 0.987 159 Y HN 0.193 nan 8.280 nan 0.000 0.509 160 L N 0.143 121.436 121.223 0.117 0.000 2.131 160 L HA -0.204 4.136 4.340 0.001 0.000 0.210 160 L C 2.180 179.019 176.870 -0.052 0.000 1.092 160 L CA 1.806 56.657 54.840 0.019 0.000 0.759 160 L CB -0.449 41.675 42.059 0.108 0.000 0.903 160 L HN 0.342 nan 8.230 nan 0.000 0.435 161 E N -0.760 119.426 120.200 -0.024 0.000 2.250 161 E HA -0.017 4.334 4.350 0.001 0.000 0.192 161 E C 1.788 178.373 176.600 -0.025 0.000 0.986 161 E CA 0.601 56.989 56.400 -0.020 0.000 0.849 161 E CB 0.144 29.842 29.700 -0.003 0.000 0.797 161 E HN 0.525 nan 8.360 nan 0.000 0.482 162 G N 0.542 109.317 108.800 -0.041 0.000 2.543 162 G HA2 -0.086 3.874 3.960 0.001 0.000 0.221 162 G HA3 -0.086 3.874 3.960 0.001 0.000 0.221 162 G C 1.371 176.251 174.900 -0.034 0.000 1.902 162 G CA 0.482 45.571 45.100 -0.017 0.000 0.838 162 G HN 0.027 nan 8.290 nan 0.000 0.650 163 T N 0.575 115.102 114.554 -0.046 0.000 2.624 163 T HA -0.317 4.034 4.350 0.001 0.000 0.266 163 T C 2.285 176.949 174.700 -0.060 0.000 1.050 163 T CA 1.764 63.873 62.100 0.016 0.000 1.163 163 T CB -0.849 67.979 68.868 -0.068 0.000 0.861 163 T HN 0.370 nan 8.240 nan 0.000 0.443 164 c N 0.840 119.172 118.600 -0.447 0.000 2.388 164 c HA -0.101 4.470 4.570 0.001 0.000 0.277 164 c C 2.828 176.900 174.090 -0.030 0.000 1.210 164 c CA 1.029 57.199 56.329 -0.265 0.000 1.743 164 c CB -1.264 41.038 42.510 -0.346 0.000 2.047 164 c HN 0.437 nan 8.230 nan 0.000 0.458 165 V N 0.524 120.410 119.914 -0.047 0.000 2.307 165 V HA -0.202 3.918 4.120 0.001 0.000 0.245 165 V C 2.411 178.514 176.094 0.016 0.000 1.045 165 V CA 2.408 64.693 62.300 -0.025 0.000 1.024 165 V CB -0.892 30.940 31.823 0.015 0.000 0.651 165 V HN 0.667 nan 8.190 nan 0.000 0.449 166 E N -0.876 119.359 120.200 0.057 0.000 2.033 166 E HA -0.294 4.056 4.350 0.001 0.000 0.199 166 E C 2.012 178.542 176.600 -0.116 0.000 1.011 166 E CA 2.352 58.765 56.400 0.022 0.000 0.815 166 E CB -0.249 29.477 29.700 0.043 0.000 0.755 166 E HN 0.673 nan 8.360 nan 0.000 0.451 167 W N 0.429 121.625 121.300 -0.173 0.000 2.425 167 W HA -0.068 4.593 4.660 0.002 0.000 0.277 167 W C 2.114 178.304 176.519 -0.549 0.000 1.231 167 W CA 0.348 57.456 57.345 -0.395 0.000 1.248 167 W CB -0.472 28.808 29.460 -0.301 0.000 1.117 167 W HN 0.267 nan 8.180 nan 0.000 0.568 168 L N -0.118 121.053 121.223 -0.087 0.000 2.017 168 L HA -0.233 4.108 4.340 0.001 0.000 0.208 168 L C 2.407 179.124 176.870 -0.255 0.000 1.073 168 L CA 2.127 56.906 54.840 -0.102 0.000 0.745 168 L CB -1.349 40.645 42.059 -0.109 0.000 0.894 168 L HN 0.066 nan 8.230 nan 0.000 0.432 169 H N -0.225 118.739 119.070 -0.177 0.000 2.353 169 H HA -0.157 4.400 4.556 0.001 0.000 0.300 169 H C 2.418 177.583 175.328 -0.272 0.000 1.090 169 H CA 1.813 57.740 56.048 -0.201 0.000 1.327 169 H CB -0.100 29.558 29.762 -0.174 0.000 1.383 169 H HN 0.373 nan 8.280 nan 0.000 0.508 170 R N 0.260 120.592 120.500 -0.280 0.000 2.080 170 R HA -0.190 4.151 4.340 0.001 0.000 0.236 170 R C 2.036 178.189 176.300 -0.244 0.000 1.137 170 R CA 1.714 57.586 56.100 -0.380 0.000 0.943 170 R CB -0.248 29.617 30.300 -0.725 0.000 0.846 170 R HN 0.226 nan 8.270 nan 0.000 0.431 171 Y N 0.806 121.009 120.300 -0.161 0.000 2.224 171 Y HA -0.137 4.414 4.550 0.001 0.000 0.289 171 Y C 2.185 177.768 175.900 -0.529 0.000 1.146 171 Y CA 0.818 58.764 58.100 -0.256 0.000 1.182 171 Y CB -0.618 37.652 38.460 -0.317 0.000 0.983 171 Y HN 0.067 nan 8.280 nan 0.000 0.524 172 L N -0.191 120.839 121.223 -0.322 0.000 2.265 172 L HA -0.193 4.147 4.340 0.001 0.000 0.215 172 L C 2.390 179.084 176.870 -0.294 0.000 1.117 172 L CA 1.475 56.064 54.840 -0.418 0.000 0.782 172 L CB -0.269 41.551 42.059 -0.399 0.000 0.914 172 L HN 0.302 nan 8.230 nan 0.000 0.441 173 E N -0.176 119.908 120.200 -0.194 0.000 2.099 173 E HA -0.126 4.224 4.350 0.001 0.000 0.191 173 E C 1.833 178.375 176.600 -0.096 0.000 0.962 173 E CA 0.326 56.650 56.400 -0.127 0.000 0.826 173 E CB 0.249 29.889 29.700 -0.100 0.000 0.788 173 E HN 0.383 nan 8.360 nan 0.000 0.461 174 N N 0.400 119.065 118.700 -0.059 0.000 2.104 174 N HA -0.119 4.622 4.740 0.001 0.000 0.190 174 N C 1.316 176.852 175.510 0.042 0.000 1.024 174 N CA 1.508 54.584 53.050 0.044 0.000 0.853 174 N CB -0.363 38.235 38.487 0.185 0.000 1.008 174 N HN 0.204 nan 8.380 nan 0.000 0.424 175 G N -0.048 108.661 108.800 -0.152 0.000 3.820 175 G HA2 0.052 4.013 3.960 0.001 0.000 0.293 175 G HA3 0.052 4.013 3.960 0.001 0.000 0.293 175 G C 1.086 175.836 174.900 -0.250 0.000 1.152 175 G CA -0.395 44.557 45.100 -0.248 0.000 0.921 175 G HN 0.168 nan 8.290 nan 0.000 0.544 176 K N 0.286 120.592 120.400 -0.158 0.000 2.144 176 K HA -0.220 4.101 4.320 0.001 0.000 0.209 176 K C 2.088 178.649 176.600 -0.064 0.000 1.047 176 K CA 1.779 57.996 56.287 -0.116 0.000 0.927 176 K CB 0.137 32.597 32.500 -0.067 0.000 0.716 176 K HN 0.241 nan 8.250 nan 0.000 0.454 177 E N 0.064 120.246 120.200 -0.030 0.000 2.106 177 E HA -0.164 4.186 4.350 0.001 0.000 0.192 177 E C 1.766 178.369 176.600 0.004 0.000 0.984 177 E CA 1.482 57.884 56.400 0.003 0.000 0.806 177 E CB -0.025 29.689 29.700 0.023 0.000 0.750 177 E HN 0.405 nan 8.360 nan 0.000 0.458 178 M N -0.757 118.837 119.600 -0.010 0.000 2.325 178 M HA 0.030 4.510 4.480 0.001 0.000 0.265 178 M C 1.280 177.556 176.300 -0.040 0.000 1.094 178 M CA 1.131 56.422 55.300 -0.014 0.000 1.161 178 M CB 0.253 32.910 32.600 0.094 0.000 1.358 178 M HN 0.090 nan 8.290 nan 0.000 0.446 179 L N -0.347 120.814 121.223 -0.103 0.000 2.307 179 L HA 0.024 4.364 4.340 0.001 0.000 0.211 179 L C 1.370 178.285 176.870 0.075 0.000 1.099 179 L CA 0.503 55.311 54.840 -0.053 0.000 0.816 179 L CB -0.171 41.676 42.059 -0.355 0.000 0.952 179 L HN 0.345 nan 8.230 nan 0.000 0.455 180 Q N 0.554 120.371 119.800 0.028 0.000 2.201 180 Q HA 0.189 4.530 4.340 0.001 0.000 0.236 180 Q C 0.067 176.141 176.000 0.124 0.000 0.857 180 Q CA -0.127 55.745 55.803 0.115 0.000 1.025 180 Q CB 0.724 29.489 28.738 0.046 0.000 1.124 180 Q HN 0.208 nan 8.270 nan 0.000 0.473 181 R N 0.945 121.532 120.500 0.146 0.000 2.534 181 R HA 0.681 5.022 4.340 0.001 0.000 0.301 181 R C -1.678 174.766 176.300 0.240 0.000 0.961 181 R CA -0.313 55.874 56.100 0.145 0.000 0.871 181 R CB 1.504 31.863 30.300 0.098 0.000 1.170 181 R HN 0.068 nan 8.270 nan 0.000 0.446 182 A N 4.068 127.023 122.820 0.225 0.000 2.303 182 A HA 0.358 4.679 4.320 0.001 0.000 0.320 182 A C -0.971 176.800 177.584 0.312 0.000 1.192 182 A CA -0.786 51.439 52.037 0.315 0.000 0.821 182 A CB 0.974 20.093 19.000 0.199 0.000 1.188 182 A HN 0.769 nan 8.150 nan 0.000 0.492 183 D N 4.744 125.379 120.400 0.390 0.000 2.280 183 D HA 0.343 4.983 4.640 0.001 0.000 0.243 183 D C -2.295 174.191 176.300 0.311 0.000 1.129 183 D CA -0.789 53.385 54.000 0.291 0.000 0.848 183 D CB 1.696 42.645 40.800 0.247 0.000 1.107 183 D HN 0.341 nan 8.370 nan 0.000 0.471 184 P HA 0.151 nan 4.420 nan 0.000 0.272 184 P C -2.650 174.711 177.300 0.101 0.000 1.230 184 P CA -1.251 61.960 63.100 0.184 0.000 0.788 184 P CB 0.150 31.938 31.700 0.147 0.000 0.949 185 P HA 0.228 nan 4.420 nan 0.000 0.285 185 P C -0.598 176.762 177.300 0.101 0.000 1.259 185 P CA -0.226 62.916 63.100 0.069 0.000 0.794 185 P CB 0.832 32.419 31.700 -0.188 0.000 0.940 186 K N 1.903 122.400 120.400 0.162 0.000 2.258 186 K HA 0.397 4.718 4.320 0.001 0.000 0.284 186 K C 0.645 177.364 176.600 0.198 0.000 1.051 186 K CA -0.183 56.197 56.287 0.155 0.000 0.923 186 K CB 0.576 33.167 32.500 0.152 0.000 1.046 186 K HN 0.518 nan 8.250 nan 0.000 0.474 187 T N 0.174 114.841 114.554 0.189 0.000 2.907 187 T HA 0.538 4.889 4.350 0.001 0.000 0.292 187 T C -0.682 174.203 174.700 0.309 0.000 1.043 187 T CA -0.914 61.309 62.100 0.204 0.000 1.003 187 T CB 1.624 70.550 68.868 0.096 0.000 1.084 187 T HN 0.830 nan 8.240 nan 0.000 0.483 188 H N -1.212 117.979 119.070 0.202 0.000 2.950 188 H HA 0.624 5.181 4.556 0.001 0.000 0.307 188 H C -2.067 173.474 175.328 0.356 0.000 1.403 188 H CA -0.881 55.296 56.048 0.216 0.000 1.145 188 H CB 0.804 30.654 29.762 0.147 0.000 1.844 188 H HN 0.610 nan 8.280 nan 0.000 0.515 189 V N 1.398 121.588 119.914 0.460 0.000 2.715 189 V HA 0.539 4.660 4.120 0.001 0.000 0.310 189 V C 0.280 176.685 176.094 0.518 0.000 1.054 189 V CA -0.254 62.331 62.300 0.475 0.000 0.928 189 V CB 1.699 33.822 31.823 0.501 0.000 1.007 189 V HN 1.047 nan 8.190 nan 0.000 0.437 190 T N 0.042 114.846 114.554 0.416 0.000 2.908 190 T HA 0.659 5.010 4.350 0.001 0.000 0.290 190 T C -0.939 173.600 174.700 -0.268 0.000 1.034 190 T CA -0.695 61.531 62.100 0.211 0.000 1.010 190 T CB 1.763 70.865 68.868 0.389 0.000 1.068 190 T HN 0.736 nan 8.240 nan 0.000 0.481 191 H N 0.630 119.310 119.070 -0.651 0.000 2.466 191 H HA 0.475 5.032 4.556 0.001 0.000 0.338 191 H C -0.803 173.929 175.328 -0.993 0.000 1.091 191 H CA -0.630 54.876 56.048 -0.904 0.000 1.207 191 H CB 0.701 29.904 29.762 -0.931 0.000 1.466 191 H HN 0.677 nan 8.280 nan 0.000 0.493 192 H N 5.737 124.428 119.070 -0.631 0.000 2.953 192 H HA 0.229 4.785 4.556 0.001 0.000 0.290 192 H C -2.658 172.368 175.328 -0.504 0.000 1.113 192 H CA -2.031 53.771 56.048 -0.410 0.000 1.454 192 H CB 0.999 30.569 29.762 -0.321 0.000 1.525 192 H HN 0.572 nan 8.280 nan 0.000 0.505 193 P HA 0.024 nan 4.420 nan 0.000 0.271 193 P C 0.026 177.164 177.300 -0.271 0.000 1.226 193 P CA -0.266 62.684 63.100 -0.250 0.000 0.765 193 P CB 1.131 32.791 31.700 -0.067 0.000 0.835 194 V N 6.256 125.969 119.914 -0.336 0.000 2.257 194 V HA 0.231 4.351 4.120 0.001 0.000 0.269 194 V C 0.342 176.162 176.094 -0.457 0.000 1.040 194 V CA 0.029 62.062 62.300 -0.446 0.000 0.813 194 V CB -1.341 30.221 31.823 -0.435 0.000 1.065 194 V HN 0.552 nan 8.190 nan 0.000 0.457 195 F N 2.555 122.340 119.950 -0.275 0.000 2.512 195 F HA -0.355 4.173 4.527 0.001 0.000 0.290 195 F C 1.566 177.253 175.800 -0.188 0.000 1.459 195 F CA 2.109 59.986 58.000 -0.205 0.000 1.366 195 F CB -0.987 37.900 39.000 -0.189 0.000 3.242 195 F HN 0.732 nan 8.300 nan 0.000 0.190 196 D N -1.520 118.949 120.400 0.116 0.000 2.469 196 D HA 0.155 4.795 4.640 0.001 0.000 0.213 196 D C 0.694 177.052 176.300 0.096 0.000 1.135 196 D CA 0.624 54.674 54.000 0.084 0.000 0.834 196 D CB -0.732 40.142 40.800 0.122 0.000 1.009 196 D HN 0.620 nan 8.370 nan 0.000 0.507 197 Y N 0.337 120.691 120.300 0.090 0.000 2.449 197 Y HA 0.408 4.958 4.550 0.001 0.000 0.254 197 Y C 0.110 176.023 175.900 0.020 0.000 1.140 197 Y CA -0.478 57.651 58.100 0.049 0.000 1.272 197 Y CB -0.074 38.412 38.460 0.043 0.000 1.114 197 Y HN 0.096 nan 8.280 nan 0.000 0.525 198 E N 0.212 120.322 120.200 -0.150 0.000 2.435 198 E HA 0.786 5.137 4.350 0.001 0.000 0.277 198 E C -1.723 174.728 176.600 -0.248 0.000 1.106 198 E CA -1.102 55.227 56.400 -0.118 0.000 0.868 198 E CB 1.053 30.746 29.700 -0.011 0.000 1.454 198 E HN 0.200 nan 8.360 nan 0.000 0.452 199 A N 0.314 122.962 122.820 -0.287 0.000 2.597 199 A HA 0.634 4.954 4.320 0.001 0.000 0.292 199 A C -1.224 176.083 177.584 -0.462 0.000 1.057 199 A CA -0.600 51.170 52.037 -0.445 0.000 0.674 199 A CB 1.959 20.535 19.000 -0.706 0.000 1.278 199 A HN 0.440 nan 8.150 nan 0.000 0.416 200 T N 1.856 116.138 114.554 -0.453 0.000 2.795 200 T HA 0.579 4.930 4.350 0.001 0.000 0.282 200 T C -0.383 174.055 174.700 -0.437 0.000 0.980 200 T CA -0.132 61.735 62.100 -0.388 0.000 1.012 200 T CB 0.459 69.171 68.868 -0.260 0.000 0.936 200 T HN 0.431 nan 8.240 nan 0.000 0.457 201 L N 3.626 124.547 121.223 -0.504 0.000 2.272 201 L HA 0.561 4.901 4.340 0.001 0.000 0.289 201 L C 0.389 177.174 176.870 -0.143 0.000 1.032 201 L CA -0.703 53.882 54.840 -0.425 0.000 0.810 201 L CB 1.185 42.821 42.059 -0.704 0.000 1.205 201 L HN 0.410 nan 8.230 nan 0.000 0.422 202 R N 2.827 123.354 120.500 0.045 0.000 2.387 202 R HA 0.443 4.783 4.340 0.001 0.000 0.314 202 R C -1.204 175.170 176.300 0.124 0.000 0.958 202 R CA -0.418 55.678 56.100 -0.006 0.000 0.846 202 R CB 1.622 31.686 30.300 -0.393 0.000 1.147 202 R HN 0.686 nan 8.270 nan 0.000 0.447 203 c N 6.731 125.423 118.600 0.153 0.000 2.273 203 c HA 0.591 5.161 4.570 0.001 0.000 0.328 203 c C -1.107 172.946 174.090 -0.060 0.000 1.275 203 c CA -0.674 55.691 56.329 0.060 0.000 1.704 203 c CB -0.598 41.807 42.510 -0.175 0.000 2.326 203 c HN 0.876 nan 8.230 nan 0.000 0.517 204 W N 4.182 125.445 121.300 -0.061 0.000 2.551 204 W HA 0.639 5.300 4.660 0.001 0.000 0.330 204 W C -0.076 176.424 176.519 -0.031 0.000 1.063 204 W CA -0.589 56.728 57.345 -0.047 0.000 1.222 204 W CB 1.334 30.625 29.460 -0.282 0.000 1.349 204 W HN 0.897 nan 8.180 nan 0.000 0.536 205 A N 4.000 127.015 122.820 0.324 0.000 2.375 205 A HA 0.826 5.146 4.320 0.001 0.000 0.291 205 A C -1.316 176.559 177.584 0.485 0.000 1.160 205 A CA -0.552 51.626 52.037 0.234 0.000 0.747 205 A CB 0.328 19.306 19.000 -0.037 0.000 1.170 205 A HN 0.689 nan 8.150 nan 0.000 0.458 206 L N 1.117 122.591 121.223 0.419 0.000 2.301 206 L HA 0.757 5.098 4.340 0.001 0.000 0.264 206 L C 1.284 178.344 176.870 0.317 0.000 1.016 206 L CA -0.540 54.521 54.840 0.369 0.000 0.821 206 L CB 1.736 43.952 42.059 0.260 0.000 1.346 206 L HN 1.106 nan 8.230 nan 0.000 0.429 207 G N 1.460 110.353 108.800 0.156 0.000 2.390 207 G HA2 -0.299 3.662 3.960 0.001 0.000 0.299 207 G HA3 -0.299 3.662 3.960 0.001 0.000 0.299 207 G C -0.359 174.635 174.900 0.157 0.000 1.002 207 G CA 0.820 45.976 45.100 0.093 0.000 0.979 207 G HN 0.515 nan 8.290 nan 0.000 0.513 208 F N -1.997 118.013 119.950 0.100 0.000 2.497 208 F HA 0.902 5.429 4.527 0.001 0.000 0.331 208 F C -0.311 175.660 175.800 0.285 0.000 1.060 208 F CA -2.888 55.134 58.000 0.035 0.000 0.989 208 F CB 1.386 40.177 39.000 -0.349 0.000 1.245 208 F HN 0.176 nan 8.300 nan 0.000 0.486 209 Y N 1.803 122.347 120.300 0.406 0.000 2.474 209 Y HA 0.427 4.977 4.550 0.001 0.000 0.326 209 Y C -2.943 173.281 175.900 0.540 0.000 1.160 209 Y CA -2.200 56.167 58.100 0.445 0.000 1.056 209 Y CB 2.106 40.748 38.460 0.303 0.000 1.330 209 Y HN 0.552 nan 8.280 nan 0.000 0.447 210 P HA 0.172 nan 4.420 nan 0.000 0.282 210 P C -0.064 177.185 177.300 -0.084 0.000 1.286 210 P CA 0.642 63.334 63.100 -0.681 0.000 0.777 210 P CB 0.864 32.249 31.700 -0.525 0.000 1.184 211 A N -0.895 121.646 122.820 -0.464 0.000 1.969 211 A HA -0.111 4.210 4.320 0.001 0.000 0.218 211 A C 1.181 178.750 177.584 -0.024 0.000 1.169 211 A CA 1.041 52.740 52.037 -0.564 0.000 0.635 211 A CB -1.168 17.014 19.000 -1.364 0.000 0.810 211 A HN 0.623 nan 8.150 nan 0.000 0.445 212 E N -0.144 120.015 120.200 -0.069 0.000 2.465 212 E HA 0.358 4.708 4.350 0.001 0.000 0.260 212 E C -0.487 176.148 176.600 0.059 0.000 0.980 212 E CA 0.503 56.882 56.400 -0.034 0.000 0.927 212 E CB 0.041 29.687 29.700 -0.090 0.000 0.934 212 E HN 0.414 nan 8.360 nan 0.000 0.459 213 I N 4.037 124.602 120.570 -0.008 0.000 2.882 213 I HA 0.286 4.456 4.170 0.001 0.000 0.298 213 I C -1.640 174.420 176.117 -0.096 0.000 1.462 213 I CA -0.898 60.355 61.300 -0.079 0.000 1.000 213 I CB 1.289 39.081 38.000 -0.346 0.000 1.340 213 I HN 0.441 nan 8.210 nan 0.000 0.462 214 I N 7.304 127.809 120.570 -0.109 0.000 2.410 214 I HA 0.427 4.597 4.170 0.001 0.000 0.286 214 I C -0.928 175.130 176.117 -0.099 0.000 1.009 214 I CA -0.451 60.800 61.300 -0.082 0.000 1.111 214 I CB 1.411 39.379 38.000 -0.053 0.000 1.262 214 I HN 0.379 nan 8.210 nan 0.000 0.443 215 L N 6.513 127.683 121.223 -0.089 0.000 2.333 215 L HA 0.616 4.957 4.340 0.001 0.000 0.280 215 L C -0.106 176.721 176.870 -0.072 0.000 1.004 215 L CA -0.248 54.527 54.840 -0.108 0.000 0.820 215 L CB 2.214 44.207 42.059 -0.111 0.000 1.247 215 L HN 0.693 nan 8.230 nan 0.000 0.416 216 T N -1.885 112.615 114.554 -0.090 0.000 2.894 216 T HA 0.477 4.828 4.350 0.001 0.000 0.309 216 T C -1.347 173.306 174.700 -0.079 0.000 1.208 216 T CA -0.763 61.326 62.100 -0.017 0.000 1.016 216 T CB 1.305 70.199 68.868 0.045 0.000 1.192 216 T HN 0.371 nan 8.240 nan 0.000 0.491 217 W N 1.182 122.537 121.300 0.091 0.000 2.469 217 W HA 0.585 5.245 4.660 0.001 0.000 0.320 217 W C 0.063 176.648 176.519 0.110 0.000 1.086 217 W CA -0.514 56.908 57.345 0.129 0.000 1.211 217 W CB 1.759 31.311 29.460 0.152 0.000 1.298 217 W HN 0.654 nan 8.180 nan 0.000 0.525 218 Q N 3.069 123.130 119.800 0.436 0.000 2.353 218 Q HA 0.475 4.816 4.340 0.001 0.000 0.268 218 Q C -0.718 175.365 176.000 0.139 0.000 1.045 218 Q CA -1.227 54.698 55.803 0.202 0.000 0.811 218 Q CB 2.963 31.732 28.738 0.052 0.000 1.305 218 Q HN 0.371 nan 8.270 nan 0.000 0.447 219 R N 2.243 122.694 120.500 -0.083 0.000 2.387 219 R HA 0.136 4.477 4.340 0.001 0.000 0.314 219 R C -0.864 175.301 176.300 -0.226 0.000 0.958 219 R CA -0.173 55.661 56.100 -0.443 0.000 0.846 219 R CB 0.677 30.617 30.300 -0.600 0.000 1.147 219 R HN 0.690 nan 8.270 nan 0.000 0.447 220 D N 3.345 123.629 120.400 -0.193 0.000 2.737 220 D HA -0.192 4.448 4.640 0.001 0.000 0.233 220 D C 0.066 176.328 176.300 -0.064 0.000 1.155 220 D CA 1.831 55.772 54.000 -0.097 0.000 0.667 220 D CB -1.074 39.671 40.800 -0.093 0.000 1.060 220 D HN 1.087 nan 8.370 nan 0.000 0.427 221 G N 0.695 109.464 108.800 -0.052 0.000 2.587 221 G HA2 -0.095 3.866 3.960 0.001 0.000 0.245 221 G HA3 -0.095 3.866 3.960 0.001 0.000 0.245 221 G C -0.301 174.568 174.900 -0.051 0.000 0.959 221 G CA 0.796 45.867 45.100 -0.048 0.000 1.268 221 G HN 0.692 nan 8.290 nan 0.000 0.448 222 E N 1.064 121.239 120.200 -0.041 0.000 2.857 222 E HA 0.185 4.535 4.350 0.001 0.000 0.309 222 E C -1.387 175.221 176.600 0.014 0.000 1.113 222 E CA -0.794 55.591 56.400 -0.025 0.000 0.906 222 E CB 0.729 30.413 29.700 -0.027 0.000 1.191 222 E HN 0.211 nan 8.360 nan 0.000 0.449 223 D N 3.281 123.694 120.400 0.021 0.000 2.371 223 D HA 0.056 4.697 4.640 0.001 0.000 0.256 223 D C 0.382 176.735 176.300 0.089 0.000 1.193 223 D CA 0.293 54.332 54.000 0.065 0.000 0.881 223 D CB 0.947 41.773 40.800 0.044 0.000 1.143 223 D HN 0.249 nan 8.370 nan 0.000 0.473 224 Q N 1.685 121.576 119.800 0.153 0.000 2.280 224 Q HA 0.007 4.348 4.340 0.001 0.000 0.202 224 Q C 1.236 177.313 176.000 0.128 0.000 0.903 224 Q CA 0.085 55.977 55.803 0.149 0.000 0.948 224 Q CB 0.003 28.877 28.738 0.227 0.000 1.058 224 Q HN 0.484 nan 8.270 nan 0.000 0.493 225 T N 1.308 115.931 114.554 0.116 0.000 2.856 225 T HA -0.277 4.073 4.350 0.001 0.000 0.260 225 T C 1.618 176.358 174.700 0.066 0.000 1.043 225 T CA 1.731 63.886 62.100 0.091 0.000 1.155 225 T CB 0.038 68.942 68.868 0.061 0.000 0.825 225 T HN 0.447 nan 8.240 nan 0.000 0.503 226 Q N -0.063 119.771 119.800 0.057 0.000 2.187 226 Q HA -0.033 4.308 4.340 0.001 0.000 0.199 226 Q C 1.251 177.273 176.000 0.037 0.000 0.957 226 Q CA 0.863 56.690 55.803 0.039 0.000 0.857 226 Q CB 0.291 29.048 28.738 0.032 0.000 0.929 226 Q HN 0.534 nan 8.270 nan 0.000 0.453 227 D N -0.137 120.291 120.400 0.046 0.000 2.402 227 D HA 0.090 4.730 4.640 0.001 0.000 0.216 227 D C -0.491 175.826 176.300 0.028 0.000 1.128 227 D CA 0.134 54.151 54.000 0.028 0.000 0.833 227 D CB 0.998 41.810 40.800 0.019 0.000 0.971 227 D HN -0.040 nan 8.370 nan 0.000 0.503 228 V N 1.390 121.344 119.914 0.067 0.000 2.465 228 V HA 0.098 4.219 4.120 0.001 0.000 0.279 228 V C 0.561 176.710 176.094 0.092 0.000 1.045 228 V CA -0.659 61.705 62.300 0.107 0.000 0.938 228 V CB 2.055 34.005 31.823 0.212 0.000 0.986 228 V HN 0.002 nan 8.190 nan 0.000 0.467 229 E N 3.638 123.908 120.200 0.117 0.000 2.289 229 E HA 0.462 4.812 4.350 0.001 0.000 0.278 229 E C -1.395 175.247 176.600 0.069 0.000 1.032 229 E CA -0.617 55.850 56.400 0.111 0.000 0.854 229 E CB 1.217 31.048 29.700 0.219 0.000 1.046 229 E HN 0.480 nan 8.360 nan 0.000 0.409 230 L N 6.170 127.331 121.223 -0.103 0.000 2.441 230 L HA 0.269 4.609 4.340 0.001 0.000 0.270 230 L C -1.031 175.598 176.870 -0.402 0.000 0.973 230 L CA -0.831 53.870 54.840 -0.231 0.000 0.842 230 L CB 1.682 43.678 42.059 -0.104 0.000 1.239 230 L HN 0.389 nan 8.230 nan 0.000 0.406 231 V N 1.385 120.856 119.914 -0.738 0.000 2.686 231 V HA 0.505 4.625 4.120 0.001 0.000 0.295 231 V C 0.446 176.318 176.094 -0.370 0.000 1.057 231 V CA -0.775 61.135 62.300 -0.650 0.000 1.012 231 V CB 1.311 32.525 31.823 -1.016 0.000 1.006 231 V HN 0.898 nan 8.190 nan 0.000 0.477 232 E N 2.064 122.122 120.200 -0.236 0.000 2.481 232 E HA 0.032 4.382 4.350 0.001 0.000 0.263 232 E C -0.109 176.430 176.600 -0.102 0.000 0.992 232 E CA -0.095 56.224 56.400 -0.136 0.000 0.938 232 E CB 0.540 30.184 29.700 -0.093 0.000 0.933 232 E HN 0.892 nan 8.360 nan 0.000 0.453 233 T N 5.056 119.585 114.554 -0.042 0.000 2.888 233 T HA 0.118 4.468 4.350 0.001 0.000 0.301 233 T C 0.065 174.826 174.700 0.102 0.000 1.001 233 T CA -0.002 62.126 62.100 0.048 0.000 1.147 233 T CB 0.202 69.107 68.868 0.060 0.000 0.931 233 T HN 0.413 nan 8.240 nan 0.000 0.541 234 R N 3.440 124.039 120.500 0.165 0.000 2.803 234 R HA 0.595 4.935 4.340 0.001 0.000 0.276 234 R C -3.158 173.265 176.300 0.204 0.000 0.978 234 R CA -2.509 53.694 56.100 0.173 0.000 0.939 234 R CB 1.268 31.624 30.300 0.092 0.000 1.179 234 R HN 0.281 nan 8.270 nan 0.000 0.472 235 P HA 0.090 nan 4.420 nan 0.000 0.281 235 P C -0.085 177.107 177.300 -0.179 0.000 1.252 235 P CA -0.161 62.779 63.100 -0.267 0.000 0.778 235 P CB 1.713 33.282 31.700 -0.217 0.000 0.895 236 A N 3.280 125.950 122.820 -0.250 0.000 2.067 236 A HA 0.266 4.587 4.320 0.001 0.000 0.217 236 A C 1.681 179.201 177.584 -0.107 0.000 1.156 236 A CA 1.479 53.443 52.037 -0.121 0.000 0.683 236 A CB -1.206 17.726 19.000 -0.114 0.000 0.808 236 A HN 0.692 nan 8.150 nan 0.000 0.455 237 G N -0.235 108.469 108.800 -0.159 0.000 2.218 237 G HA2 -0.258 3.703 3.960 0.001 0.000 0.216 237 G HA3 -0.258 3.703 3.960 0.001 0.000 0.216 237 G C 0.382 175.220 174.900 -0.103 0.000 0.994 237 G CA 0.872 45.907 45.100 -0.110 0.000 0.637 237 G HN 0.771 nan 8.290 nan 0.000 0.505 238 D N -0.535 119.794 120.400 -0.118 0.000 2.398 238 D HA 0.454 5.095 4.640 0.001 0.000 0.210 238 D C 1.752 177.989 176.300 -0.106 0.000 1.094 238 D CA 0.924 54.869 54.000 -0.090 0.000 0.839 238 D CB -0.003 40.757 40.800 -0.066 0.000 0.963 238 D HN 1.556 nan 8.370 nan 0.000 0.506 239 G N -0.248 108.452 108.800 -0.166 0.000 2.255 239 G HA2 -0.195 3.766 3.960 0.001 0.000 0.196 239 G HA3 -0.195 3.766 3.960 0.001 0.000 0.196 239 G C 0.508 175.303 174.900 -0.175 0.000 0.998 239 G CA 0.144 45.154 45.100 -0.151 0.000 0.656 239 G HN 0.746 nan 8.290 nan 0.000 0.490 240 T N -1.184 113.235 114.554 -0.224 0.000 2.923 240 T HA 0.818 5.169 4.350 0.001 0.000 0.281 240 T C -0.113 174.261 174.700 -0.544 0.000 0.995 240 T CA -0.699 61.296 62.100 -0.175 0.000 0.985 240 T CB 2.128 70.957 68.868 -0.066 0.000 1.114 240 T HN 0.336 nan 8.240 nan 0.000 0.548 241 F N -0.298 119.349 119.950 -0.504 0.000 2.654 241 F HA 0.621 5.148 4.527 0.001 0.000 0.334 241 F C 0.377 175.731 175.800 -0.742 0.000 1.078 241 F CA -0.958 56.642 58.000 -0.666 0.000 0.986 241 F CB 2.225 40.739 39.000 -0.810 0.000 1.362 241 F HN 0.612 nan 8.300 nan 0.000 0.498 242 Q N 0.664 120.441 119.800 -0.039 0.000 2.495 242 Q HA 0.674 5.015 4.340 0.001 0.000 0.287 242 Q C -1.603 174.636 176.000 0.398 0.000 1.078 242 Q CA -1.382 54.591 55.803 0.283 0.000 0.793 242 Q CB 3.770 32.676 28.738 0.280 0.000 1.459 242 Q HN 0.529 nan 8.270 nan 0.000 0.422 243 K N 1.063 121.722 120.400 0.433 0.000 2.610 243 K HA 0.352 4.673 4.320 0.001 0.000 0.267 243 K C -2.075 174.638 176.600 0.188 0.000 0.943 243 K CA -0.524 55.882 56.287 0.198 0.000 0.862 243 K CB 1.724 34.335 32.500 0.184 0.000 1.376 243 K HN 0.784 nan 8.250 nan 0.000 0.412 244 W N 1.409 122.656 121.300 -0.089 0.000 3.031 244 W HA 0.849 5.510 4.660 0.001 0.000 0.337 244 W C -1.788 174.614 176.519 -0.195 0.000 1.187 244 W CA -1.134 56.041 57.345 -0.285 0.000 1.166 244 W CB 1.510 30.487 29.460 -0.805 0.000 1.437 244 W HN 0.673 nan 8.180 nan 0.000 0.551 245 A N 1.229 124.281 122.820 0.387 0.000 2.422 245 A HA 0.860 5.180 4.320 0.001 0.000 0.302 245 A C -1.328 176.634 177.584 0.629 0.000 1.041 245 A CA -0.495 51.794 52.037 0.419 0.000 0.708 245 A CB 1.350 20.473 19.000 0.205 0.000 1.257 245 A HN 1.230 nan 8.150 nan 0.000 0.414 246 A N 0.593 123.732 122.820 0.532 0.000 2.386 246 A HA 0.934 5.254 4.320 0.001 0.000 0.308 246 A C -1.020 176.532 177.584 -0.055 0.000 1.128 246 A CA -0.622 51.539 52.037 0.207 0.000 0.789 246 A CB 1.785 20.807 19.000 0.037 0.000 1.325 246 A HN 2.202 nan 8.150 nan 0.000 0.437 247 V N 1.127 120.800 119.914 -0.403 0.000 2.789 247 V HA 0.456 4.576 4.120 0.001 0.000 0.300 247 V C -1.298 174.479 176.094 -0.530 0.000 1.184 247 V CA -0.442 61.558 62.300 -0.500 0.000 0.930 247 V CB 1.851 33.182 31.823 -0.820 0.000 1.041 247 V HN 0.898 nan 8.190 nan 0.000 0.430 248 V N 7.245 126.950 119.914 -0.348 0.000 2.488 248 V HA 0.591 4.712 4.120 0.001 0.000 0.277 248 V C 0.199 176.090 176.094 -0.338 0.000 1.046 248 V CA 0.375 62.492 62.300 -0.305 0.000 0.986 248 V CB 1.313 33.034 31.823 -0.170 0.000 0.989 248 V HN 1.045 nan 8.190 nan 0.000 0.475 249 V N 3.707 123.402 119.914 -0.365 0.000 2.962 249 V HA 0.762 4.882 4.120 0.001 0.000 0.313 249 V C -2.953 173.057 176.094 -0.139 0.000 1.099 249 V CA -2.877 59.242 62.300 -0.301 0.000 0.971 249 V CB 2.250 33.743 31.823 -0.551 0.000 1.028 249 V HN 0.635 nan 8.190 nan 0.000 0.430 250 P HA 0.317 nan 4.420 nan 0.000 0.275 250 P C -0.112 177.206 177.300 0.031 0.000 1.228 250 P CA 0.187 63.305 63.100 0.030 0.000 0.786 250 P CB 0.601 32.339 31.700 0.064 0.000 0.927 251 S N 1.563 117.290 115.700 0.045 0.000 2.558 251 S HA 0.288 4.758 4.470 0.001 0.000 0.287 251 S C 1.365 176.017 174.600 0.087 0.000 1.321 251 S CA 1.045 59.282 58.200 0.063 0.000 1.048 251 S CB -0.672 62.573 63.200 0.075 0.000 0.844 251 S HN 0.950 nan 8.310 nan 0.000 0.512 252 G N 1.767 110.635 108.800 0.112 0.000 2.225 252 G HA2 -0.221 3.740 3.960 0.001 0.000 0.264 252 G HA3 -0.221 3.740 3.960 0.001 0.000 0.264 252 G C 0.043 175.019 174.900 0.126 0.000 1.060 252 G CA 0.313 45.484 45.100 0.118 0.000 0.833 252 G HN 0.763 nan 8.290 nan 0.000 0.498 253 E N -1.548 118.745 120.200 0.155 0.000 2.794 253 E HA 0.108 4.459 4.350 0.001 0.000 0.203 253 E C 1.350 178.132 176.600 0.304 0.000 0.953 253 E CA 0.047 56.566 56.400 0.199 0.000 1.284 253 E CB 0.312 30.136 29.700 0.207 0.000 1.077 253 E HN 0.382 nan 8.360 nan 0.000 0.508 254 E N 1.160 121.518 120.200 0.262 0.000 2.038 254 E HA -0.230 4.121 4.350 0.001 0.000 0.195 254 E C 1.731 178.569 176.600 0.397 0.000 1.000 254 E CA 1.287 57.874 56.400 0.311 0.000 0.803 254 E CB -0.018 29.920 29.700 0.397 0.000 0.750 254 E HN 0.022 nan 8.360 nan 0.000 0.448 255 Q N 0.277 120.266 119.800 0.315 0.000 2.248 255 Q HA -0.085 4.256 4.340 0.001 0.000 0.208 255 Q C 1.591 177.711 176.000 0.200 0.000 0.984 255 Q CA 1.210 57.161 55.803 0.245 0.000 0.875 255 Q CB -0.068 28.767 28.738 0.162 0.000 0.910 255 Q HN 0.210 nan 8.270 nan 0.000 0.433 256 R N -1.253 119.348 120.500 0.169 0.000 2.316 256 R HA -0.018 4.323 4.340 0.001 0.000 0.202 256 R C -0.282 175.944 176.300 -0.122 0.000 1.029 256 R CA 0.288 56.386 56.100 -0.004 0.000 1.018 256 R CB 0.131 30.373 30.300 -0.097 0.000 0.888 256 R HN 0.189 nan 8.270 nan 0.000 0.471 257 Y N 0.216 120.617 120.300 0.168 0.000 2.377 257 Y HA 0.264 4.814 4.550 0.001 0.000 0.339 257 Y C 0.489 176.660 175.900 0.451 0.000 1.011 257 Y CA -0.771 57.494 58.100 0.274 0.000 1.093 257 Y CB 2.074 40.603 38.460 0.115 0.000 1.201 257 Y HN -0.124 nan 8.280 nan 0.000 0.455 258 T N -0.871 114.058 114.554 0.624 0.000 2.912 258 T HA 0.441 4.792 4.350 0.001 0.000 0.299 258 T C -1.143 173.625 174.700 0.112 0.000 1.052 258 T CA -0.831 61.498 62.100 0.381 0.000 0.996 258 T CB 1.091 70.079 68.868 0.199 0.000 1.070 258 T HN 0.771 nan 8.240 nan 0.000 0.465 259 c N 3.021 121.453 118.600 -0.279 0.000 2.330 259 c HA 0.676 5.247 4.570 0.001 0.000 0.344 259 c C -0.350 173.624 174.090 -0.194 0.000 1.273 259 c CA -0.219 55.711 56.329 -0.665 0.000 1.879 259 c CB -0.918 41.038 42.510 -0.923 0.000 2.376 259 c HN 1.054 nan 8.230 nan 0.000 0.534 260 H N 3.007 121.907 119.070 -0.283 0.000 2.504 260 H HA 0.631 5.187 4.556 0.001 0.000 0.322 260 H C -0.717 174.514 175.328 -0.162 0.000 1.055 260 H CA -0.031 55.924 56.048 -0.154 0.000 1.231 260 H CB 1.284 30.989 29.762 -0.094 0.000 1.417 260 H HN 0.527 nan 8.280 nan 0.000 0.472 261 V N 5.822 125.573 119.914 -0.271 0.000 2.444 261 V HA 0.314 4.435 4.120 0.001 0.000 0.294 261 V C -0.445 175.505 176.094 -0.240 0.000 1.022 261 V CA -0.792 61.374 62.300 -0.223 0.000 0.850 261 V CB 1.562 33.277 31.823 -0.180 0.000 0.992 261 V HN 0.750 nan 8.190 nan 0.000 0.426 262 Q N 3.356 123.049 119.800 -0.179 0.000 2.341 262 Q HA 0.587 4.928 4.340 0.001 0.000 0.268 262 Q C -1.265 174.695 176.000 -0.067 0.000 1.013 262 Q CA -0.535 55.188 55.803 -0.134 0.000 0.798 262 Q CB 2.351 31.023 28.738 -0.110 0.000 1.253 262 Q HN 0.858 nan 8.270 nan 0.000 0.457 263 H N 0.335 119.310 119.070 -0.157 0.000 2.930 263 H HA 0.132 4.688 4.556 0.001 0.000 0.371 263 H C 0.210 175.495 175.328 -0.071 0.000 1.169 263 H CA -0.432 55.532 56.048 -0.138 0.000 1.157 263 H CB 1.691 31.345 29.762 -0.179 0.000 1.789 263 H HN 0.642 nan 8.280 nan 0.000 0.547 264 E N 2.087 121.841 120.200 -0.744 0.000 2.219 264 E HA -0.118 4.233 4.350 0.001 0.000 0.198 264 E C 1.115 177.605 176.600 -0.184 0.000 0.998 264 E CA 1.271 57.415 56.400 -0.428 0.000 0.818 264 E CB -0.125 29.302 29.700 -0.454 0.000 0.741 264 E HN 0.793 nan 8.360 nan 0.000 0.477 265 G N -0.059 108.729 108.800 -0.020 0.000 3.233 265 G HA2 0.164 4.125 3.960 0.001 0.000 0.227 265 G HA3 0.164 4.125 3.960 0.001 0.000 0.227 265 G C 0.198 175.178 174.900 0.133 0.000 1.175 265 G CA -0.305 44.897 45.100 0.170 0.000 0.781 265 G HN -0.012 nan 8.290 nan 0.000 0.542 266 L N 1.355 122.626 121.223 0.080 0.000 2.296 266 L HA 0.315 4.656 4.340 0.001 0.000 0.286 266 L C -0.796 176.080 176.870 0.009 0.000 1.023 266 L CA -1.938 52.928 54.840 0.043 0.000 0.812 266 L CB 2.282 44.356 42.059 0.024 0.000 1.223 266 L HN -0.059 nan 8.230 nan 0.000 0.421 267 P HA -0.164 nan 4.420 nan 0.000 0.216 267 P C -0.257 177.037 177.300 -0.010 0.000 1.153 267 P CA 1.322 64.424 63.100 0.003 0.000 0.858 267 P CB 0.272 31.977 31.700 0.008 0.000 0.789 268 E N -0.381 119.809 120.200 -0.016 0.000 2.343 268 E HA 0.423 4.773 4.350 0.001 0.000 0.278 268 E C -2.961 173.603 176.600 -0.061 0.000 0.910 268 E CA -2.768 53.614 56.400 -0.030 0.000 0.757 268 E CB 1.354 31.044 29.700 -0.016 0.000 1.218 268 E HN -0.117 nan 8.360 nan 0.000 0.435 269 P HA -0.039 nan 4.420 nan 0.000 0.258 269 P C 0.237 177.411 177.300 -0.210 0.000 1.187 269 P CA 0.170 63.141 63.100 -0.215 0.000 0.767 269 P CB 0.256 31.745 31.700 -0.352 0.000 0.770 270 L N 1.515 122.642 121.223 -0.160 0.000 2.453 270 L HA 0.529 4.869 4.340 0.001 0.000 0.261 270 L C 0.149 176.954 176.870 -0.109 0.000 1.179 270 L CA -0.722 54.062 54.840 -0.093 0.000 0.813 270 L CB 0.452 42.483 42.059 -0.047 0.000 1.110 270 L HN 0.269 nan 8.230 nan 0.000 0.466 271 M N 2.525 122.117 119.600 -0.015 0.000 2.253 271 M HA 0.525 5.005 4.480 0.001 0.000 0.314 271 M C -1.585 174.743 176.300 0.046 0.000 1.019 271 M CA -0.637 54.692 55.300 0.048 0.000 0.932 271 M CB 1.918 34.587 32.600 0.115 0.000 1.606 271 M HN 0.527 nan 8.290 nan 0.000 0.430 272 L N 3.554 124.799 121.223 0.037 0.000 2.319 272 L HA 0.733 5.074 4.340 0.001 0.000 0.267 272 L C -0.520 176.434 176.870 0.139 0.000 1.011 272 L CA -0.472 54.411 54.840 0.073 0.000 0.818 272 L CB 2.001 44.093 42.059 0.055 0.000 1.316 272 L HN 0.669 nan 8.230 nan 0.000 0.432 273 R N 0.193 120.814 120.500 0.202 0.000 2.604 273 R HA 0.246 4.586 4.340 0.001 0.000 0.270 273 R C -1.846 174.660 176.300 0.344 0.000 1.052 273 R CA -0.728 55.551 56.100 0.299 0.000 0.902 273 R CB 1.103 31.538 30.300 0.225 0.000 1.233 273 R HN 0.585 nan 8.270 nan 0.000 0.455 274 W N 5.023 126.460 121.300 0.229 0.000 2.223 274 W HA 0.152 4.813 4.660 0.001 0.000 0.334 274 W C -0.680 175.902 176.519 0.105 0.000 1.334 274 W CA 0.041 57.492 57.345 0.175 0.000 1.246 274 W CB 0.759 30.327 29.460 0.180 0.000 1.184 274 W HN 0.259 nan 8.180 nan 0.000 0.563 275 K N 6.715 126.858 120.400 -0.428 0.000 2.316 275 K HA 0.211 4.532 4.320 0.001 0.000 0.267 275 K C 0.087 176.098 176.600 -0.982 0.000 1.025 275 K CA -0.557 55.428 56.287 -0.503 0.000 0.896 275 K CB 1.206 33.562 32.500 -0.239 0.000 1.124 275 K HN 0.627 nan 8.250 nan 0.000 0.451 276 Q N 0.000 119.254 119.800 -0.911 0.000 2.315 276 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 276 Q CA 0.000 55.256 55.803 -0.911 0.000 1.022 276 Q CB 0.000 28.407 28.738 -0.551 0.000 1.108 276 Q HN 0.000 nan 8.270 nan 0.000 0.481