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 1ggx_1_A DATA FIRST_RESID 7 DATA SEQUENCE VIKEFMRFKV RMEGTVNGHE FEIEGEGEGR PYEGHNTVKL KVTKGGPLPF DATA SEQUENCE AWDILSPQFX XXSKVYVKHP ADIPDYKKLS FPEGFKWERV MNFEDGGVVT DATA SEQUENCE VTQDSSLQDG CFIYKVKFIG VNFPSDGPVM QKKTMGWEAS TERLYPRDGV DATA SEQUENCE LKGEIHKALK LKDGGHYLVE FKSIYMAKKP VQLPGYYYVD SKLDITSHNE DATA SEQUENCE DYTIVEQYER TEGRHHLFL 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 0.000 176.084 176.094 -0.017 0.000 1.182 7 V CA 0.000 62.318 62.300 0.030 0.000 1.235 7 V CB 0.000 31.872 31.823 0.081 0.000 1.184 8 I N 2.934 123.530 120.570 0.044 0.000 2.307 8 I HA 0.345 4.516 4.170 0.000 0.000 0.287 8 I C 0.205 176.425 176.117 0.172 0.000 1.054 8 I CA -0.293 61.024 61.300 0.028 0.000 1.218 8 I CB 0.917 38.932 38.000 0.024 0.000 1.398 8 I HN 0.083 nan 8.210 nan 0.000 0.475 9 K N 5.047 125.494 120.400 0.078 0.000 2.149 9 K HA 0.144 4.465 4.320 0.000 0.000 0.245 9 K C 0.957 177.725 176.600 0.280 0.000 1.024 9 K CA -0.208 56.165 56.287 0.143 0.000 0.899 9 K CB 0.874 33.421 32.500 0.077 0.000 1.038 9 K HN 0.508 nan 8.250 nan 0.000 0.496 10 E N 0.134 120.499 120.200 0.275 0.000 2.268 10 E HA -0.123 4.227 4.350 0.000 0.000 0.195 10 E C -0.097 176.733 176.600 0.383 0.000 0.995 10 E CA 0.805 57.418 56.400 0.355 0.000 0.836 10 E CB 0.036 29.868 29.700 0.220 0.000 0.763 10 E HN 0.265 nan 8.360 nan 0.000 0.491 11 F N 1.037 121.086 119.950 0.165 0.000 2.507 11 F HA 0.388 4.915 4.527 0.000 0.000 0.328 11 F C -0.976 174.909 175.800 0.140 0.000 1.136 11 F CA -0.930 57.171 58.000 0.168 0.000 0.930 11 F CB 1.014 40.087 39.000 0.122 0.000 1.166 11 F HN -0.312 nan 8.300 nan 0.000 0.436 12 M N 6.100 125.416 119.600 -0.474 0.000 2.446 12 M HA 0.490 4.970 4.480 0.000 0.000 0.294 12 M C -0.761 175.341 176.300 -0.329 0.000 1.158 12 M CA -0.491 54.586 55.300 -0.372 0.000 0.899 12 M CB 2.914 35.435 32.600 -0.132 0.000 1.687 12 M HN 0.630 nan 8.290 nan 0.000 0.455 13 R N 1.445 121.782 120.500 -0.272 0.000 2.782 13 R HA 0.912 5.252 4.340 0.000 0.000 0.258 13 R C -1.065 175.319 176.300 0.140 0.000 1.055 13 R CA -0.571 55.452 56.100 -0.129 0.000 1.065 13 R CB 1.834 32.028 30.300 -0.176 0.000 1.172 13 R HN 0.625 nan 8.270 nan 0.000 0.510 14 F N -2.052 117.890 119.950 -0.015 0.000 2.654 14 F HA 0.590 5.117 4.527 0.000 0.000 0.308 14 F C -1.473 174.256 175.800 -0.119 0.000 1.108 14 F CA -1.264 56.681 58.000 -0.093 0.000 0.957 14 F CB 1.550 40.413 39.000 -0.229 0.000 1.309 14 F HN 0.143 nan 8.300 nan 0.000 0.446 15 K N 2.192 122.659 120.400 0.113 0.000 2.259 15 K HA 0.779 5.099 4.320 0.000 0.000 0.252 15 K C -1.725 175.006 176.600 0.219 0.000 0.936 15 K CA -1.263 55.081 56.287 0.096 0.000 0.810 15 K CB 2.807 35.344 32.500 0.061 0.000 1.143 15 K HN 0.666 nan 8.250 nan 0.000 0.427 16 V N 2.548 122.634 119.914 0.287 0.000 2.925 16 V HA 0.583 4.703 4.120 0.000 0.000 0.311 16 V C -1.636 174.650 176.094 0.320 0.000 1.104 16 V CA -0.728 61.817 62.300 0.407 0.000 0.954 16 V CB 2.057 34.283 31.823 0.671 0.000 1.022 16 V HN 0.815 nan 8.190 nan 0.000 0.427 17 R N 5.960 126.644 120.500 0.308 0.000 2.574 17 R HA 0.644 4.984 4.340 0.000 0.000 0.288 17 R C -1.558 174.894 176.300 0.252 0.000 1.004 17 R CA -0.655 55.594 56.100 0.249 0.000 0.895 17 R CB 1.966 32.363 30.300 0.162 0.000 1.191 17 R HN 0.875 nan 8.270 nan 0.000 0.444 18 M N 3.453 123.224 119.600 0.284 0.000 2.393 18 M HA 0.402 4.882 4.480 0.000 0.000 0.316 18 M C -1.446 174.911 176.300 0.095 0.000 1.087 18 M CA -0.427 54.994 55.300 0.201 0.000 0.937 18 M CB 2.151 34.916 32.600 0.275 0.000 1.668 18 M HN 0.620 nan 8.290 nan 0.000 0.438 19 E N 2.887 123.078 120.200 -0.014 0.000 2.155 19 E HA 0.657 5.007 4.350 0.000 0.000 0.264 19 E C -0.690 175.766 176.600 -0.240 0.000 0.886 19 E CA -0.572 55.756 56.400 -0.121 0.000 0.752 19 E CB 2.201 31.857 29.700 -0.074 0.000 1.133 19 E HN 0.901 nan 8.360 nan 0.000 0.414 20 G N 1.133 109.559 108.800 -0.624 0.000 2.708 20 G HA2 0.694 4.654 3.960 0.000 0.000 0.289 20 G HA3 0.694 4.654 3.960 0.000 0.000 0.289 20 G C -0.987 173.439 174.900 -0.790 0.000 1.416 20 G CA -0.631 44.067 45.100 -0.669 0.000 0.829 20 G HN 0.383 nan 8.290 nan 0.000 0.480 21 T N -2.946 111.513 114.554 -0.158 0.000 2.956 21 T HA 0.666 5.016 4.350 0.000 0.000 0.312 21 T C -1.486 173.404 174.700 0.317 0.000 1.151 21 T CA -0.691 61.469 62.100 0.101 0.000 1.024 21 T CB 1.848 70.742 68.868 0.043 0.000 1.140 21 T HN 0.921 nan 8.240 nan 0.000 0.473 22 V N 2.909 123.023 119.914 0.333 0.000 2.569 22 V HA 0.468 4.588 4.120 0.000 0.000 0.301 22 V C -0.252 175.929 176.094 0.145 0.000 1.044 22 V CA -1.009 61.350 62.300 0.099 0.000 0.874 22 V CB 1.288 32.783 31.823 -0.548 0.000 1.002 22 V HN 1.082 nan 8.190 nan 0.000 0.424 23 N N 3.885 122.677 118.700 0.154 0.000 2.716 23 N HA -0.211 4.529 4.740 0.000 0.000 0.250 23 N C 1.171 176.774 175.510 0.154 0.000 1.033 23 N CA 1.950 55.090 53.050 0.150 0.000 0.727 23 N CB -0.956 37.615 38.487 0.140 0.000 0.950 23 N HN 1.571 nan 8.380 nan 0.000 0.541 24 G N -1.707 107.182 108.800 0.148 0.000 2.179 24 G HA2 -0.368 3.592 3.960 0.000 0.000 0.260 24 G HA3 -0.368 3.592 3.960 0.000 0.000 0.260 24 G C -0.133 174.877 174.900 0.183 0.000 0.977 24 G CA 0.612 45.792 45.100 0.134 0.000 0.641 24 G HN 0.873 nan 8.290 nan 0.000 0.533 25 H N 1.333 120.505 119.070 0.170 0.000 2.552 25 H HA 0.635 5.191 4.556 0.000 0.000 0.311 25 H C 0.179 175.691 175.328 0.307 0.000 1.071 25 H CA -0.308 55.880 56.048 0.234 0.000 1.307 25 H CB 0.625 30.565 29.762 0.297 0.000 1.416 25 H HN 0.417 nan 8.280 nan 0.000 0.464 26 E N 4.688 124.797 120.200 -0.150 0.000 2.277 26 E HA 0.348 4.699 4.350 0.000 0.000 0.274 26 E C -1.009 175.591 176.600 0.001 0.000 1.022 26 E CA -0.628 55.720 56.400 -0.088 0.000 0.853 26 E CB 1.353 30.986 29.700 -0.112 0.000 1.086 26 E HN 0.511 nan 8.360 nan 0.000 0.397 27 F N -1.135 118.840 119.950 0.042 0.000 2.713 27 F HA 0.573 5.100 4.527 0.000 0.000 0.311 27 F C -1.044 174.820 175.800 0.107 0.000 1.141 27 F CA -1.040 57.018 58.000 0.097 0.000 0.939 27 F CB 1.409 40.541 39.000 0.221 0.000 1.325 27 F HN 0.216 nan 8.300 nan 0.000 0.453 28 E N 1.874 122.252 120.200 0.297 0.000 2.314 28 E HA 0.725 5.075 4.350 0.000 0.000 0.272 28 E C -1.511 175.287 176.600 0.331 0.000 0.884 28 E CA -0.858 55.670 56.400 0.214 0.000 0.753 28 E CB 3.325 33.096 29.700 0.119 0.000 1.213 28 E HN 0.638 nan 8.360 nan 0.000 0.432 29 I N 1.792 122.565 120.570 0.338 0.000 2.619 29 I HA 0.321 4.491 4.170 0.000 0.000 0.292 29 I C -0.632 175.646 176.117 0.267 0.000 1.100 29 I CA -0.593 60.914 61.300 0.344 0.000 1.043 29 I CB 2.211 40.517 38.000 0.512 0.000 1.239 29 I HN 0.370 nan 8.210 nan 0.000 0.420 30 E N 3.199 123.506 120.200 0.179 0.000 2.288 30 E HA 0.782 5.132 4.350 0.000 0.000 0.268 30 E C -0.614 176.034 176.600 0.080 0.000 0.885 30 E CA -0.870 55.614 56.400 0.141 0.000 0.767 30 E CB 3.151 32.915 29.700 0.106 0.000 1.220 30 E HN 0.790 nan 8.360 nan 0.000 0.427 31 G N 1.090 109.938 108.800 0.079 0.000 2.649 31 G HA2 0.504 4.464 3.960 0.000 0.000 0.290 31 G HA3 0.504 4.464 3.960 0.000 0.000 0.290 31 G C -1.425 173.466 174.900 -0.015 0.000 1.426 31 G CA -0.538 44.570 45.100 0.013 0.000 0.794 31 G HN 0.389 nan 8.290 nan 0.000 0.483 32 E N -1.197 118.931 120.200 -0.121 0.000 2.292 32 E HA 0.593 4.943 4.350 0.000 0.000 0.272 32 E C -0.197 176.104 176.600 -0.498 0.000 0.881 32 E CA -0.735 55.508 56.400 -0.263 0.000 0.754 32 E CB 2.531 32.135 29.700 -0.159 0.000 1.201 32 E HN 0.774 nan 8.360 nan 0.000 0.425 33 G N 1.684 109.824 108.800 -1.101 0.000 3.105 33 G HA2 0.769 4.729 3.960 0.000 0.000 0.277 33 G HA3 0.769 4.729 3.960 0.000 0.000 0.277 33 G C -1.243 173.164 174.900 -0.822 0.000 1.375 33 G CA -0.604 43.731 45.100 -1.275 0.000 0.962 33 G HN 0.564 nan 8.290 nan 0.000 0.541 34 E N -2.216 117.755 120.200 -0.382 0.000 2.392 34 E HA 0.600 4.950 4.350 0.000 0.000 0.281 34 E C -0.548 176.086 176.600 0.056 0.000 1.088 34 E CA -0.812 55.532 56.400 -0.093 0.000 0.850 34 E CB 1.276 30.987 29.700 0.019 0.000 1.267 34 E HN 1.521 nan 8.360 nan 0.000 0.438 35 G N 0.416 109.331 108.800 0.192 0.000 2.428 35 G HA2 0.430 4.390 3.960 0.000 0.000 0.304 35 G HA3 0.430 4.390 3.960 0.000 0.000 0.304 35 G C -1.558 173.679 174.900 0.563 0.000 1.303 35 G CA -1.050 44.258 45.100 0.348 0.000 0.825 35 G HN 0.272 nan 8.290 nan 0.000 0.484 36 R N 1.368 122.199 120.500 0.552 0.000 2.335 36 R HA 0.303 4.643 4.340 0.000 0.000 0.302 36 R C -1.946 174.571 176.300 0.361 0.000 1.147 36 R CA -1.790 54.584 56.100 0.457 0.000 1.111 36 R CB 2.133 32.686 30.300 0.421 0.000 1.122 36 R HN 0.346 nan 8.270 nan 0.000 0.557 37 P HA -0.187 nan 4.420 nan 0.000 0.217 37 P C 0.479 177.615 177.300 -0.274 0.000 1.148 37 P CA 1.535 64.509 63.100 -0.209 0.000 0.834 37 P CB 0.165 31.517 31.700 -0.579 0.000 0.783 38 Y N -0.530 119.819 120.300 0.081 0.000 2.482 38 Y HA 0.107 4.658 4.550 0.000 0.000 0.270 38 Y C 2.226 178.165 175.900 0.066 0.000 1.152 38 Y CA 0.301 58.440 58.100 0.065 0.000 1.292 38 Y CB -0.140 38.355 38.460 0.058 0.000 1.070 38 Y HN -0.066 nan 8.280 nan 0.000 0.528 39 E N -0.760 119.555 120.200 0.191 0.000 2.489 39 E HA 0.197 4.547 4.350 0.000 0.000 0.204 39 E C 1.498 178.034 176.600 -0.107 0.000 1.006 39 E CA 0.636 57.107 56.400 0.118 0.000 0.936 39 E CB 0.604 30.456 29.700 0.252 0.000 1.002 39 E HN 0.357 nan 8.360 nan 0.000 0.488 40 G N 2.211 110.964 108.800 -0.078 0.000 2.160 40 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 40 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 40 G C -0.119 174.585 174.900 -0.327 0.000 1.022 40 G CA 0.110 45.091 45.100 -0.198 0.000 0.741 40 G HN 0.245 nan 8.290 nan 0.000 0.508 41 H N -0.158 118.993 119.070 0.135 0.000 2.637 41 H HA 0.636 5.192 4.556 0.000 0.000 0.363 41 H C 0.151 175.531 175.328 0.087 0.000 1.131 41 H CA -0.077 56.030 56.048 0.099 0.000 1.183 41 H CB 2.053 31.957 29.762 0.237 0.000 1.637 41 H HN 0.673 nan 8.280 nan 0.000 0.531 42 N N -0.294 118.451 118.700 0.075 0.000 2.555 42 N HA 0.300 5.040 4.740 0.000 0.000 0.265 42 N C -1.319 174.217 175.510 0.045 0.000 1.135 42 N CA -0.707 52.319 53.050 -0.041 0.000 0.925 42 N CB 2.039 40.225 38.487 -0.502 0.000 1.662 42 N HN 0.555 nan 8.380 nan 0.000 0.489 43 T N -1.477 113.149 114.554 0.119 0.000 2.916 43 T HA 0.830 5.180 4.350 0.000 0.000 0.292 43 T C -1.110 173.641 174.700 0.085 0.000 1.064 43 T CA -0.837 61.361 62.100 0.164 0.000 1.011 43 T CB 1.613 70.606 68.868 0.208 0.000 1.152 43 T HN 0.898 nan 8.240 nan 0.000 0.510 44 V N 0.249 120.225 119.914 0.104 0.000 3.048 44 V HA 0.738 4.858 4.120 0.000 0.000 0.303 44 V C -1.711 174.397 176.094 0.023 0.000 1.214 44 V CA -0.907 61.404 62.300 0.017 0.000 0.984 44 V CB 2.184 34.146 31.823 0.232 0.000 1.054 44 V HN 1.226 nan 8.190 nan 0.000 0.430 45 K N 6.005 126.376 120.400 -0.049 0.000 2.323 45 K HA 0.697 5.017 4.320 0.000 0.000 0.259 45 K C -1.720 174.840 176.600 -0.068 0.000 0.947 45 K CA -0.707 55.550 56.287 -0.050 0.000 0.819 45 K CB 1.368 33.831 32.500 -0.061 0.000 1.109 45 K HN 0.578 nan 8.250 nan 0.000 0.429 46 L N 3.145 124.321 121.223 -0.078 0.000 2.333 46 L HA 0.557 4.897 4.340 0.000 0.000 0.269 46 L C -0.513 176.329 176.870 -0.048 0.000 1.010 46 L CA -0.675 54.119 54.840 -0.076 0.000 0.818 46 L CB 1.398 43.413 42.059 -0.073 0.000 1.306 46 L HN 0.711 nan 8.230 nan 0.000 0.430 47 K N 0.923 121.335 120.400 0.021 0.000 2.507 47 K HA 0.477 4.797 4.320 0.000 0.000 0.251 47 K C -1.404 175.271 176.600 0.125 0.000 0.943 47 K CA -0.539 55.770 56.287 0.036 0.000 0.794 47 K CB 2.159 34.670 32.500 0.019 0.000 1.188 47 K HN 0.317 nan 8.250 nan 0.000 0.428 48 V N 4.837 124.839 119.914 0.146 0.000 2.381 48 V HA -0.014 4.106 4.120 0.000 0.000 0.257 48 V C 1.417 177.603 176.094 0.153 0.000 1.057 48 V CA 0.425 62.852 62.300 0.210 0.000 1.013 48 V CB 0.250 32.191 31.823 0.197 0.000 1.069 48 V HN 1.019 nan 8.190 nan 0.000 0.484 49 T N 1.632 116.282 114.554 0.161 0.000 3.067 49 T HA 0.164 4.514 4.350 0.000 0.000 0.261 49 T C 0.537 175.306 174.700 0.115 0.000 1.110 49 T CA 0.373 62.544 62.100 0.117 0.000 1.113 49 T CB 0.191 69.122 68.868 0.105 0.000 0.917 49 T HN 0.554 nan 8.240 nan 0.000 0.499 50 K N -0.340 120.152 120.400 0.153 0.000 2.543 50 K HA 0.508 4.828 4.320 0.000 0.000 0.255 50 K C 0.217 176.935 176.600 0.196 0.000 0.934 50 K CA -0.477 55.892 56.287 0.136 0.000 0.810 50 K CB 1.982 34.541 32.500 0.099 0.000 1.315 50 K HN 0.078 nan 8.250 nan 0.000 0.433 51 G N 0.976 109.874 108.800 0.163 0.000 2.176 51 G HA2 -0.224 3.736 3.960 0.000 0.000 0.253 51 G HA3 -0.224 3.736 3.960 0.000 0.000 0.253 51 G C 0.339 175.424 174.900 0.308 0.000 0.979 51 G CA -0.094 45.139 45.100 0.222 0.000 0.641 51 G HN 0.836 nan 8.290 nan 0.000 0.530 52 G N 0.486 109.400 108.800 0.191 0.000 2.448 52 G HA2 0.684 4.644 3.960 0.000 0.000 0.285 52 G HA3 0.684 4.644 3.960 0.000 0.000 0.285 52 G C -1.210 173.743 174.900 0.088 0.000 1.176 52 G CA -0.348 44.825 45.100 0.122 0.000 0.852 52 G HN 0.342 nan 8.290 nan 0.000 0.530 53 P HA 0.259 nan 4.420 nan 0.000 0.278 53 P C -0.156 177.087 177.300 -0.095 0.000 1.238 53 P CA -0.444 62.649 63.100 -0.012 0.000 0.794 53 P CB 1.337 33.025 31.700 -0.020 0.000 0.955 54 L N 4.321 125.411 121.223 -0.221 0.000 2.453 54 L HA 0.123 4.463 4.340 0.000 0.000 0.272 54 L C -1.041 175.479 176.870 -0.583 0.000 1.182 54 L CA -1.334 53.168 54.840 -0.563 0.000 0.858 54 L CB 0.144 41.581 42.059 -1.036 0.000 1.120 54 L HN 0.315 nan 8.230 nan 0.000 0.474 55 P HA 0.047 nan 4.420 nan 0.000 0.255 55 P C -0.729 176.460 177.300 -0.186 0.000 1.357 55 P CA 0.275 63.176 63.100 -0.331 0.000 0.839 55 P CB -0.212 31.299 31.700 -0.315 0.000 1.356 56 F N -2.652 117.144 119.950 -0.257 0.000 2.685 56 F HA 0.776 5.303 4.527 0.000 0.000 0.315 56 F C -0.785 174.859 175.800 -0.261 0.000 1.126 56 F CA -2.378 55.459 58.000 -0.271 0.000 0.950 56 F CB 0.374 39.172 39.000 -0.336 0.000 1.360 56 F HN -0.197 nan 8.300 nan 0.000 0.469 57 A N 2.669 125.490 122.820 0.002 0.000 2.548 57 A HA 0.011 4.331 4.320 0.000 0.000 0.247 57 A C 0.776 178.366 177.584 0.010 0.000 1.067 57 A CA -0.033 51.953 52.037 -0.086 0.000 0.757 57 A CB -0.386 18.566 19.000 -0.080 0.000 0.996 57 A HN 1.071 nan 8.150 nan 0.000 0.504 58 W N 2.875 123.993 121.300 -0.303 0.000 2.374 58 W HA -0.166 4.494 4.660 0.000 0.000 0.288 58 W C 0.458 177.030 176.519 0.087 0.000 1.218 58 W CA 1.969 59.233 57.345 -0.135 0.000 1.245 58 W CB -0.142 29.212 29.460 -0.176 0.000 1.126 58 W HN 0.850 nan 8.180 nan 0.000 0.545 59 D N 1.294 121.784 120.400 0.150 0.000 2.203 59 D HA -0.257 4.383 4.640 0.000 0.000 0.199 59 D C 2.005 178.531 176.300 0.378 0.000 0.997 59 D CA 2.310 56.426 54.000 0.195 0.000 0.863 59 D CB -0.719 40.001 40.800 -0.132 0.000 0.928 59 D HN 0.506 nan 8.370 nan 0.000 0.458 60 I N -2.276 118.463 120.570 0.282 0.000 2.916 60 I HA -0.103 4.067 4.170 0.000 0.000 0.267 60 I C 1.797 178.102 176.117 0.312 0.000 1.263 60 I CA 0.837 62.435 61.300 0.497 0.000 1.471 60 I CB -0.195 38.019 38.000 0.356 0.000 1.089 60 I HN -0.080 nan 8.210 nan 0.000 0.468 61 L N 0.917 122.114 121.223 -0.043 0.000 2.408 61 L HA 0.032 4.372 4.340 0.000 0.000 0.215 61 L C 2.867 179.614 176.870 -0.204 0.000 1.081 61 L CA 0.864 55.484 54.840 -0.365 0.000 0.840 61 L CB -0.403 41.225 42.059 -0.719 0.000 1.002 61 L HN 0.363 nan 8.230 nan 0.000 0.468 62 S N 0.872 116.615 115.700 0.072 0.000 2.392 62 S HA -0.116 4.354 4.470 0.000 0.000 0.232 62 S C -0.704 174.088 174.600 0.321 0.000 1.041 62 S CA 1.123 59.574 58.200 0.419 0.000 1.026 62 S CB -1.823 61.738 63.200 0.602 0.000 0.845 62 S HN 0.252 nan 8.310 nan 0.000 0.465 63 P HA 0.143 nan 4.420 nan 0.000 0.245 63 P C 0.835 178.171 177.300 0.061 0.000 1.212 63 P CA 0.513 63.655 63.100 0.070 0.000 0.774 63 P CB 0.033 31.733 31.700 -0.000 0.000 0.999 64 Q N -1.608 118.208 119.800 0.027 0.000 2.392 64 Q HA 0.183 4.523 4.340 0.000 0.000 0.203 64 Q C 0.643 176.686 176.000 0.072 0.000 0.917 64 Q CA 0.222 56.096 55.803 0.119 0.000 0.939 64 Q CB -0.271 28.462 28.738 -0.009 0.000 1.063 64 Q HN 0.335 nan 8.270 nan 0.000 0.516 70 K N 0.768 121.109 120.400 -0.098 0.000 2.585 70 K HA 0.119 4.439 4.320 0.000 0.000 0.194 70 K C 1.525 178.072 176.600 -0.088 0.000 1.037 70 K CA 0.294 56.513 56.287 -0.115 0.000 0.964 70 K CB -0.624 31.700 32.500 -0.295 0.000 0.787 70 K HN 0.426 nan 8.250 nan 0.000 0.488 71 V N 0.152 120.044 119.914 -0.037 0.000 3.041 71 V HA -0.138 3.982 4.120 0.000 0.000 0.260 71 V C 0.737 176.652 176.094 -0.298 0.000 1.105 71 V CA 0.941 63.118 62.300 -0.205 0.000 1.125 71 V CB -0.445 31.127 31.823 -0.419 0.000 0.730 71 V HN 0.211 nan 8.190 nan 0.000 0.479 72 Y N -0.535 119.669 120.300 -0.159 0.000 2.470 72 Y HA 0.309 4.859 4.550 0.000 0.000 0.284 72 Y C 0.877 176.716 175.900 -0.102 0.000 1.188 72 Y CA -0.201 57.834 58.100 -0.109 0.000 1.269 72 Y CB 0.055 38.492 38.460 -0.039 0.000 1.094 72 Y HN 0.017 nan 8.280 nan 0.000 0.518 73 V N 1.903 121.831 119.914 0.023 0.000 2.455 73 V HA 0.009 4.129 4.120 0.000 0.000 0.273 73 V C 0.406 176.525 176.094 0.042 0.000 1.045 73 V CA -1.087 61.208 62.300 -0.009 0.000 0.976 73 V CB 0.902 32.714 31.823 -0.019 0.000 0.993 73 V HN 0.134 nan 8.190 nan 0.000 0.475 74 K N 4.164 124.531 120.400 -0.056 0.000 2.416 74 K HA 0.179 4.499 4.320 0.000 0.000 0.283 74 K C -0.756 175.786 176.600 -0.098 0.000 1.037 74 K CA -0.096 56.179 56.287 -0.019 0.000 0.995 74 K CB 0.169 32.639 32.500 -0.051 0.000 0.938 74 K HN 0.776 nan 8.250 nan 0.000 0.475 75 H N 3.377 122.419 119.070 -0.045 0.000 2.572 75 H HA 0.350 4.906 4.556 0.000 0.000 0.359 75 H C -2.200 173.097 175.328 -0.051 0.000 1.134 75 H CA -1.633 54.373 56.048 -0.069 0.000 1.187 75 H CB 1.504 31.203 29.762 -0.106 0.000 1.597 75 H HN 0.591 nan 8.280 nan 0.000 0.524 76 P HA 0.103 nan 4.420 nan 0.000 0.272 76 P C 0.238 177.554 177.300 0.026 0.000 1.240 76 P CA -0.173 62.928 63.100 0.002 0.000 0.791 76 P CB 0.801 32.469 31.700 -0.052 0.000 0.978 77 A N 1.619 124.460 122.820 0.036 0.000 2.015 77 A HA -0.159 4.161 4.320 0.000 0.000 0.219 77 A C 1.487 179.087 177.584 0.027 0.000 1.163 77 A CA 1.805 53.863 52.037 0.036 0.000 0.646 77 A CB -1.039 17.983 19.000 0.037 0.000 0.806 77 A HN 0.689 nan 8.150 nan 0.000 0.448 78 D N -0.671 119.754 120.400 0.040 0.000 2.349 78 D HA 0.068 4.708 4.640 0.000 0.000 0.224 78 D C 0.307 176.621 176.300 0.023 0.000 1.029 78 D CA 0.121 54.158 54.000 0.062 0.000 0.879 78 D CB -0.225 40.658 40.800 0.139 0.000 0.906 78 D HN 0.441 nan 8.370 nan 0.000 0.528 79 I N 2.517 123.047 120.570 -0.068 0.000 2.354 79 I HA 0.201 4.371 4.170 0.000 0.000 0.286 79 I C -2.284 173.728 176.117 -0.174 0.000 1.007 79 I CA -2.397 58.786 61.300 -0.194 0.000 1.167 79 I CB 1.813 39.568 38.000 -0.408 0.000 1.320 79 I HN -0.318 nan 8.210 nan 0.000 0.458 80 P HA -0.094 nan 4.420 nan 0.000 0.261 80 P C -0.545 176.600 177.300 -0.258 0.000 1.183 80 P CA 0.114 63.127 63.100 -0.145 0.000 0.761 80 P CB 0.797 32.449 31.700 -0.081 0.000 0.785 81 D N 2.918 123.138 120.400 -0.300 0.000 2.558 81 D HA -0.018 4.622 4.640 0.000 0.000 0.221 81 D C 1.136 177.250 176.300 -0.311 0.000 1.143 81 D CA -0.550 53.121 54.000 -0.549 0.000 1.010 81 D CB -0.333 40.179 40.800 -0.481 0.000 1.068 81 D HN 0.291 nan 8.370 nan 0.000 0.511 82 Y N 3.483 123.559 120.300 -0.375 0.000 2.062 82 Y HA -0.331 4.220 4.550 0.000 0.000 0.276 82 Y C 1.840 177.553 175.900 -0.312 0.000 1.189 82 Y CA 1.995 59.928 58.100 -0.279 0.000 1.130 82 Y CB 0.210 38.519 38.460 -0.252 0.000 0.959 82 Y HN 0.211 nan 8.280 nan 0.000 0.499 83 K N -0.135 120.012 120.400 -0.422 0.000 2.057 83 K HA -0.164 4.157 4.320 0.000 0.000 0.206 83 K C 2.156 178.642 176.600 -0.190 0.000 1.050 83 K CA 1.729 57.649 56.287 -0.612 0.000 0.935 83 K CB -0.180 31.849 32.500 -0.785 0.000 0.715 83 K HN 0.293 nan 8.250 nan 0.000 0.439 84 K N 0.940 121.250 120.400 -0.150 0.000 2.057 84 K HA -0.091 4.229 4.320 0.000 0.000 0.207 84 K C 2.100 178.762 176.600 0.102 0.000 1.049 84 K CA 1.132 57.428 56.287 0.015 0.000 0.931 84 K CB -0.201 32.223 32.500 -0.127 0.000 0.714 84 K HN 0.082 nan 8.250 nan 0.000 0.440 85 L N 1.380 122.571 121.223 -0.054 0.000 2.187 85 L HA -0.197 4.143 4.340 0.000 0.000 0.213 85 L C 2.544 179.368 176.870 -0.078 0.000 1.100 85 L CA 1.282 56.089 54.840 -0.055 0.000 0.765 85 L CB -0.677 41.318 42.059 -0.106 0.000 0.904 85 L HN 0.276 nan 8.230 nan 0.000 0.437 86 S N -0.688 114.902 115.700 -0.184 0.000 2.447 86 S HA -0.074 4.396 4.470 0.000 0.000 0.233 86 S C 0.705 175.164 174.600 -0.236 0.000 1.006 86 S CA 0.152 58.183 58.200 -0.281 0.000 0.957 86 S CB -0.534 62.408 63.200 -0.431 0.000 0.773 86 S HN 0.138 nan 8.310 nan 0.000 0.507 87 F N 2.808 122.779 119.950 0.035 0.000 2.378 87 F HA 0.373 4.900 4.527 0.000 0.000 0.319 87 F C -0.698 175.131 175.800 0.048 0.000 1.155 87 F CA -2.103 55.950 58.000 0.089 0.000 1.157 87 F CB 0.296 39.397 39.000 0.168 0.000 1.252 87 F HN -0.091 nan 8.300 nan 0.000 0.550 88 P HA -0.157 nan 4.420 nan 0.000 0.220 88 P C 0.782 178.183 177.300 0.169 0.000 1.148 88 P CA 1.432 64.702 63.100 0.282 0.000 0.803 88 P CB 0.251 32.045 31.700 0.157 0.000 0.782 89 E N 0.372 120.579 120.200 0.012 0.000 2.049 89 E HA 0.044 4.395 4.350 0.000 0.000 0.198 89 E C 1.523 177.995 176.600 -0.214 0.000 1.007 89 E CA 1.701 58.060 56.400 -0.068 0.000 0.809 89 E CB -1.036 28.615 29.700 -0.081 0.000 0.749 89 E HN 0.434 nan 8.360 nan 0.000 0.450 90 G N -0.959 107.509 108.800 -0.554 0.000 2.500 90 G HA2 0.071 4.031 3.960 0.000 0.000 0.209 90 G HA3 0.071 4.031 3.960 0.000 0.000 0.209 90 G C -0.681 173.981 174.900 -0.397 0.000 1.283 90 G CA -0.522 43.980 45.100 -0.996 0.000 0.960 90 G HN 0.455 nan 8.290 nan 0.000 0.528 91 F N -1.776 117.918 119.950 -0.427 0.000 2.711 91 F HA 0.918 5.445 4.527 0.000 0.000 0.313 91 F C -0.661 175.107 175.800 -0.055 0.000 1.141 91 F CA -1.501 56.382 58.000 -0.194 0.000 0.941 91 F CB 1.231 40.136 39.000 -0.159 0.000 1.349 91 F HN 0.641 nan 8.300 nan 0.000 0.464 92 K N 1.489 121.913 120.400 0.041 0.000 2.328 92 K HA 0.495 4.815 4.320 0.000 0.000 0.246 92 K C -1.692 175.033 176.600 0.208 0.000 0.955 92 K CA -0.749 55.486 56.287 -0.087 0.000 0.817 92 K CB 2.636 35.087 32.500 -0.082 0.000 1.208 92 K HN 0.837 nan 8.250 nan 0.000 0.432 93 W N 1.349 122.633 121.300 -0.027 0.000 3.032 93 W HA 0.546 5.206 4.660 0.000 0.000 0.335 93 W C -1.071 175.372 176.519 -0.127 0.000 1.154 93 W CA -0.635 56.699 57.345 -0.019 0.000 1.204 93 W CB 0.978 30.497 29.460 0.098 0.000 1.416 93 W HN 0.527 nan 8.180 nan 0.000 0.521 94 E N 1.852 122.116 120.200 0.107 0.000 2.392 94 E HA 0.679 5.029 4.350 0.000 0.000 0.269 94 E C -1.240 175.407 176.600 0.078 0.000 0.924 94 E CA -1.214 55.168 56.400 -0.029 0.000 0.784 94 E CB 3.698 33.339 29.700 -0.100 0.000 1.292 94 E HN 0.452 nan 8.360 nan 0.000 0.447 95 R N 0.524 121.029 120.500 0.008 0.000 2.664 95 R HA 0.475 4.815 4.340 0.000 0.000 0.266 95 R C -2.147 174.070 176.300 -0.139 0.000 1.046 95 R CA -0.498 55.578 56.100 -0.041 0.000 0.885 95 R CB 1.680 32.026 30.300 0.077 0.000 1.254 95 R HN 0.325 nan 8.270 nan 0.000 0.465 96 V N 4.034 123.838 119.914 -0.184 0.000 2.540 96 V HA 0.522 4.642 4.120 0.000 0.000 0.302 96 V C -0.268 175.652 176.094 -0.289 0.000 1.035 96 V CA -0.636 61.545 62.300 -0.199 0.000 0.873 96 V CB 1.857 33.595 31.823 -0.142 0.000 0.992 96 V HN 0.710 nan 8.190 nan 0.000 0.428 97 M N 4.808 124.228 119.600 -0.299 0.000 2.085 97 M HA 0.485 4.965 4.480 0.000 0.000 0.309 97 M C -0.872 175.286 176.300 -0.236 0.000 0.947 97 M CA -0.404 54.640 55.300 -0.427 0.000 0.918 97 M CB 1.528 33.814 32.600 -0.523 0.000 1.504 97 M HN 0.539 nan 8.290 nan 0.000 0.420 98 N N 3.671 122.231 118.700 -0.234 0.000 2.457 98 N HA 0.408 5.148 4.740 0.000 0.000 0.250 98 N C -1.305 174.115 175.510 -0.149 0.000 0.982 98 N CA -0.071 52.920 53.050 -0.099 0.000 0.941 98 N CB 0.929 39.380 38.487 -0.061 0.000 1.120 98 N HN 0.367 nan 8.380 nan 0.000 0.505 99 F N 0.843 120.753 119.950 -0.067 0.000 2.375 99 F HA 0.136 4.663 4.527 0.000 0.000 0.333 99 F C 2.091 177.862 175.800 -0.049 0.000 1.104 99 F CA -0.819 57.129 58.000 -0.086 0.000 1.149 99 F CB 0.974 39.959 39.000 -0.024 0.000 1.190 99 F HN 0.477 nan 8.300 nan 0.000 0.533 100 E N -0.119 120.142 120.200 0.102 0.000 2.333 100 E HA -0.213 4.137 4.350 0.000 0.000 0.198 100 E C 0.352 177.058 176.600 0.177 0.000 1.007 100 E CA 1.458 57.932 56.400 0.124 0.000 0.845 100 E CB -0.409 29.360 29.700 0.116 0.000 0.766 100 E HN 0.659 nan 8.360 nan 0.000 0.507 101 D N -0.547 120.018 120.400 0.274 0.000 2.427 101 D HA 0.152 4.793 4.640 0.000 0.000 0.224 101 D C 1.204 177.560 176.300 0.094 0.000 1.157 101 D CA 0.198 54.320 54.000 0.202 0.000 0.828 101 D CB 0.518 41.474 40.800 0.260 0.000 0.974 101 D HN 0.312 nan 8.370 nan 0.000 0.498 102 G N -0.622 108.213 108.800 0.058 0.000 2.254 102 G HA2 -0.177 3.783 3.960 0.000 0.000 0.225 102 G HA3 -0.177 3.783 3.960 0.000 0.000 0.225 102 G C 0.737 175.541 174.900 -0.161 0.000 1.003 102 G CA -0.159 44.921 45.100 -0.034 0.000 0.622 102 G HN 0.777 nan 8.290 nan 0.000 0.507 103 G N -0.176 108.442 108.800 -0.304 0.000 2.380 103 G HA2 0.553 4.513 3.960 0.000 0.000 0.242 103 G HA3 0.553 4.513 3.960 0.000 0.000 0.242 103 G C -0.241 174.424 174.900 -0.392 0.000 1.298 103 G CA 0.768 45.306 45.100 -0.937 0.000 0.878 103 G HN 1.170 nan 8.290 nan 0.000 0.542 104 V N 2.363 122.025 119.914 -0.419 0.000 2.760 104 V HA 0.564 4.684 4.120 0.000 0.000 0.309 104 V C -0.375 175.663 176.094 -0.094 0.000 1.077 104 V CA -0.679 61.554 62.300 -0.112 0.000 0.910 104 V CB 2.072 33.827 31.823 -0.114 0.000 1.008 104 V HN 0.615 nan 8.190 nan 0.000 0.424 105 V N 2.764 122.653 119.914 -0.042 0.000 2.760 105 V HA 0.740 4.860 4.120 0.000 0.000 0.309 105 V C -0.116 175.807 176.094 -0.284 0.000 1.077 105 V CA -0.480 61.691 62.300 -0.215 0.000 0.910 105 V CB 2.596 34.249 31.823 -0.283 0.000 1.008 105 V HN 1.039 nan 8.190 nan 0.000 0.424 106 T N 1.117 115.465 114.554 -0.344 0.000 2.856 106 T HA 0.880 5.230 4.350 0.000 0.000 0.283 106 T C -0.883 173.617 174.700 -0.333 0.000 1.008 106 T CA -0.746 61.191 62.100 -0.272 0.000 0.997 106 T CB 1.840 70.593 68.868 -0.192 0.000 0.992 106 T HN 0.404 nan 8.240 nan 0.000 0.454 107 V N 1.556 121.324 119.914 -0.245 0.000 2.789 107 V HA 0.804 4.924 4.120 0.000 0.000 0.311 107 V C -0.078 175.843 176.094 -0.287 0.000 1.073 107 V CA -0.771 61.390 62.300 -0.231 0.000 0.921 107 V CB 2.100 33.865 31.823 -0.098 0.000 1.009 107 V HN 1.157 nan 8.190 nan 0.000 0.426 108 T N 3.597 117.937 114.554 -0.357 0.000 2.881 108 T HA 0.529 4.879 4.350 0.000 0.000 0.290 108 T C -1.228 173.132 174.700 -0.567 0.000 1.000 108 T CA -0.346 61.511 62.100 -0.405 0.000 0.978 108 T CB 1.485 70.203 68.868 -0.250 0.000 0.997 108 T HN 0.757 nan 8.240 nan 0.000 0.443 109 Q N 3.197 122.511 119.800 -0.810 0.000 2.421 109 Q HA 0.370 4.710 4.340 0.000 0.000 0.280 109 Q C -1.989 173.645 176.000 -0.610 0.000 1.085 109 Q CA -0.617 54.667 55.803 -0.866 0.000 0.807 109 Q CB 2.508 30.247 28.738 -1.665 0.000 1.405 109 Q HN 0.791 nan 8.270 nan 0.000 0.419 110 D N 1.123 121.287 120.400 -0.394 0.000 2.505 110 D HA 0.417 5.057 4.640 0.000 0.000 0.249 110 D C -1.401 174.775 176.300 -0.206 0.000 1.082 110 D CA -0.167 53.668 54.000 -0.276 0.000 0.839 110 D CB 1.694 42.402 40.800 -0.153 0.000 1.317 110 D HN 0.377 nan 8.370 nan 0.000 0.497 111 S N 1.626 117.144 115.700 -0.304 0.000 2.498 111 S HA 0.554 5.024 4.470 0.000 0.000 0.317 111 S C -0.308 174.315 174.600 0.038 0.000 1.090 111 S CA -0.686 57.444 58.200 -0.117 0.000 1.089 111 S CB 1.407 64.271 63.200 -0.559 0.000 0.997 111 S HN 0.564 nan 8.310 nan 0.000 0.470 112 S N 2.415 118.294 115.700 0.299 0.000 2.740 112 S HA 0.856 5.326 4.470 0.000 0.000 0.300 112 S C -1.347 173.585 174.600 0.554 0.000 1.147 112 S CA -0.912 57.484 58.200 0.326 0.000 0.871 112 S CB 1.238 64.534 63.200 0.160 0.000 1.173 112 S HN 0.467 nan 8.310 nan 0.000 0.510 113 L N 1.052 122.532 121.223 0.429 0.000 2.404 113 L HA 0.584 4.924 4.340 0.000 0.000 0.272 113 L C -0.952 175.991 176.870 0.121 0.000 0.980 113 L CA -0.115 54.892 54.840 0.278 0.000 0.836 113 L CB 1.691 43.926 42.059 0.293 0.000 1.238 113 L HN 0.932 nan 8.230 nan 0.000 0.408 114 Q N 4.332 124.163 119.800 0.052 0.000 2.320 114 Q HA 0.317 4.657 4.340 0.000 0.000 0.268 114 Q C -1.045 174.948 176.000 -0.012 0.000 1.023 114 Q CA -0.411 55.410 55.803 0.029 0.000 0.744 114 Q CB 1.089 29.852 28.738 0.042 0.000 1.246 114 Q HN 0.757 nan 8.270 nan 0.000 0.462 115 D N 3.629 124.020 120.400 -0.015 0.000 2.697 115 D HA -0.212 4.428 4.640 0.000 0.000 0.238 115 D C 0.616 176.878 176.300 -0.063 0.000 1.152 115 D CA 1.419 55.403 54.000 -0.028 0.000 0.666 115 D CB -1.057 39.735 40.800 -0.014 0.000 1.037 115 D HN 1.132 nan 8.370 nan 0.000 0.423 116 G N -0.796 107.940 108.800 -0.107 0.000 2.168 116 G HA2 -0.355 3.606 3.960 0.000 0.000 0.263 116 G HA3 -0.355 3.606 3.960 0.000 0.000 0.263 116 G C 0.425 175.163 174.900 -0.271 0.000 0.977 116 G CA 0.530 45.521 45.100 -0.181 0.000 0.659 116 G HN 0.863 nan 8.290 nan 0.000 0.533 117 C N 0.808 119.973 119.300 -0.225 0.000 2.396 117 C HA 0.776 5.237 4.460 0.000 0.000 0.321 117 C C 0.386 175.283 174.990 -0.156 0.000 1.233 117 C CA -1.755 57.141 59.018 -0.203 0.000 1.440 117 C CB -0.390 27.302 27.740 -0.079 0.000 2.110 117 C HN 0.302 nan 8.230 nan 0.000 0.473 118 F N 5.928 125.865 119.950 -0.022 0.000 2.518 118 F HA 0.472 4.999 4.527 0.000 0.000 0.359 118 F C 0.775 176.530 175.800 -0.076 0.000 1.118 118 F CA -0.083 57.901 58.000 -0.026 0.000 1.287 118 F CB 0.447 39.401 39.000 -0.076 0.000 1.132 118 F HN 0.297 nan 8.300 nan 0.000 0.587 119 I N 4.368 125.083 120.570 0.242 0.000 2.418 119 I HA 0.214 4.384 4.170 0.000 0.000 0.287 119 I C -1.027 175.288 176.117 0.330 0.000 1.008 119 I CA -0.934 60.469 61.300 0.171 0.000 1.104 119 I CB 1.200 39.297 38.000 0.161 0.000 1.264 119 I HN 0.335 nan 8.210 nan 0.000 0.438 120 Y N 4.807 125.225 120.300 0.198 0.000 2.352 120 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 120 Y C 0.132 176.090 175.900 0.097 0.000 0.992 120 Y CA -1.667 56.507 58.100 0.123 0.000 1.100 120 Y CB 1.607 40.166 38.460 0.166 0.000 1.192 120 Y HN 0.340 nan 8.280 nan 0.000 0.458 121 K N 3.043 123.539 120.400 0.160 0.000 2.463 121 K HA 0.709 5.029 4.320 0.000 0.000 0.255 121 K C -1.436 175.137 176.600 -0.045 0.000 0.942 121 K CA -0.692 55.636 56.287 0.067 0.000 0.814 121 K CB 2.310 34.824 32.500 0.022 0.000 1.122 121 K HN 0.331 nan 8.250 nan 0.000 0.425 122 V N 2.398 122.301 119.914 -0.017 0.000 2.604 122 V HA 0.438 4.558 4.120 0.000 0.000 0.305 122 V C -0.511 175.540 176.094 -0.072 0.000 1.043 122 V CA -1.037 61.195 62.300 -0.112 0.000 0.888 122 V CB 1.867 33.647 31.823 -0.072 0.000 0.995 122 V HN 0.636 nan 8.190 nan 0.000 0.429 123 K N 3.329 123.660 120.400 -0.114 0.000 2.376 123 K HA 0.624 4.944 4.320 0.000 0.000 0.257 123 K C -1.692 174.903 176.600 -0.008 0.000 0.939 123 K CA -0.470 55.776 56.287 -0.067 0.000 0.809 123 K CB 2.419 34.859 32.500 -0.100 0.000 1.121 123 K HN 0.599 nan 8.250 nan 0.000 0.425 124 F N 4.293 124.150 119.950 -0.154 0.000 2.529 124 F HA 0.527 5.054 4.527 0.000 0.000 0.320 124 F C -1.182 174.562 175.800 -0.094 0.000 1.118 124 F CA -0.835 57.098 58.000 -0.112 0.000 0.915 124 F CB 0.994 39.955 39.000 -0.065 0.000 1.161 124 F HN 0.350 nan 8.300 nan 0.000 0.445 125 I N 5.613 125.997 120.570 -0.309 0.000 2.476 125 I HA 0.411 4.581 4.170 0.000 0.000 0.281 125 I C -0.153 175.801 176.117 -0.273 0.000 1.040 125 I CA -0.672 60.529 61.300 -0.165 0.000 1.094 125 I CB 1.683 39.611 38.000 -0.122 0.000 1.219 125 I HN 0.775 nan 8.210 nan 0.000 0.450 126 G N 5.785 114.557 108.800 -0.046 0.000 2.372 126 G HA2 0.704 4.664 3.960 0.000 0.000 0.323 126 G HA3 0.704 4.664 3.960 0.000 0.000 0.323 126 G C -0.677 174.340 174.900 0.194 0.000 1.152 126 G CA -0.461 44.709 45.100 0.116 0.000 0.906 126 G HN 0.463 nan 8.290 nan 0.000 0.460 127 V N 0.132 120.096 119.914 0.082 0.000 3.181 127 V HA 0.760 4.880 4.120 0.000 0.000 0.308 127 V C 0.371 176.348 176.094 -0.196 0.000 1.214 127 V CA -1.096 61.213 62.300 0.015 0.000 1.053 127 V CB 1.719 33.525 31.823 -0.029 0.000 1.069 127 V HN 0.810 nan 8.190 nan 0.000 0.441 128 N N -0.342 118.295 118.700 -0.106 0.000 2.747 128 N HA -0.191 4.549 4.740 0.000 0.000 0.249 128 N C -0.959 174.402 175.510 -0.249 0.000 1.107 128 N CA 0.931 53.887 53.050 -0.158 0.000 0.707 128 N CB -1.476 36.904 38.487 -0.178 0.000 1.054 128 N HN 0.733 nan 8.380 nan 0.000 0.555 129 F N 0.767 120.681 119.950 -0.061 0.000 2.424 129 F HA 0.378 4.905 4.527 0.000 0.000 0.356 129 F C -1.365 174.407 175.800 -0.046 0.000 1.110 129 F CA -1.819 56.133 58.000 -0.080 0.000 1.161 129 F CB 0.770 39.686 39.000 -0.140 0.000 1.115 129 F HN -0.066 nan 8.300 nan 0.000 0.507 130 P HA -0.011 nan 4.420 nan 0.000 0.265 130 P C 0.566 177.902 177.300 0.060 0.000 1.193 130 P CA 0.189 63.327 63.100 0.063 0.000 0.765 130 P CB 0.777 32.503 31.700 0.042 0.000 0.823 131 S N 1.196 116.921 115.700 0.041 0.000 2.447 131 S HA -0.170 4.300 4.470 0.000 0.000 0.233 131 S C 0.963 175.566 174.600 0.005 0.000 1.006 131 S CA 1.401 59.617 58.200 0.027 0.000 0.957 131 S CB -0.762 62.452 63.200 0.023 0.000 0.773 131 S HN 0.536 nan 8.310 nan 0.000 0.507 132 D N 0.761 121.161 120.400 0.000 0.000 2.363 132 D HA 0.319 4.959 4.640 0.000 0.000 0.214 132 D C 0.894 177.172 176.300 -0.037 0.000 1.093 132 D CA -0.031 53.959 54.000 -0.017 0.000 0.837 132 D CB -0.479 40.314 40.800 -0.011 0.000 0.948 132 D HN 0.426 nan 8.370 nan 0.000 0.507 133 G N 0.990 109.768 108.800 -0.036 0.000 2.616 133 G HA2 0.315 4.275 3.960 0.000 0.000 0.268 133 G HA3 0.315 4.275 3.960 0.000 0.000 0.268 133 G C -1.576 173.226 174.900 -0.164 0.000 1.213 133 G CA -1.251 43.797 45.100 -0.088 0.000 0.926 133 G HN -0.123 nan 8.290 nan 0.000 0.523 134 P HA -0.104 nan 4.420 nan 0.000 0.216 134 P C 2.027 179.167 177.300 -0.267 0.000 1.150 134 P CA 0.586 63.465 63.100 -0.368 0.000 0.837 134 P CB 0.122 31.383 31.700 -0.731 0.000 0.786 135 V N -1.028 118.736 119.914 -0.251 0.000 2.270 135 V HA -0.213 3.907 4.120 0.000 0.000 0.245 135 V C 2.277 178.285 176.094 -0.144 0.000 1.043 135 V CA 1.728 63.912 62.300 -0.192 0.000 1.014 135 V CB -1.042 30.580 31.823 -0.336 0.000 0.645 135 V HN 0.079 nan 8.190 nan 0.000 0.447 136 M N -0.607 118.926 119.600 -0.111 0.000 2.394 136 M HA -0.026 4.455 4.480 0.000 0.000 0.264 136 M C 1.798 178.059 176.300 -0.064 0.000 1.073 136 M CA 1.203 56.468 55.300 -0.058 0.000 1.111 136 M CB -0.920 31.669 32.600 -0.019 0.000 1.401 136 M HN 0.332 nan 8.290 nan 0.000 0.448 137 Q N 0.563 120.312 119.800 -0.085 0.000 2.280 137 Q HA 0.127 4.467 4.340 0.000 0.000 0.201 137 Q C -0.154 175.786 176.000 -0.100 0.000 0.890 137 Q CA 0.011 55.764 55.803 -0.083 0.000 0.947 137 Q CB 0.139 28.830 28.738 -0.079 0.000 1.081 137 Q HN 0.456 nan 8.270 nan 0.000 0.502 138 K N 1.034 121.361 120.400 -0.121 0.000 3.451 138 K HA -0.174 4.146 4.320 0.000 0.000 0.273 138 K C 0.226 176.746 176.600 -0.133 0.000 0.944 138 K CA 0.310 56.510 56.287 -0.146 0.000 0.734 138 K CB -0.524 31.877 32.500 -0.164 0.000 1.437 138 K HN -0.010 nan 8.250 nan 0.000 0.454 139 K N 0.125 120.445 120.400 -0.133 0.000 2.399 139 K HA 0.029 4.349 4.320 0.000 0.000 0.204 139 K C 0.681 177.214 176.600 -0.112 0.000 1.023 139 K CA 0.404 56.623 56.287 -0.114 0.000 1.127 139 K CB 0.779 33.211 32.500 -0.114 0.000 0.856 139 K HN 0.561 nan 8.250 nan 0.000 0.514 140 T N -1.812 112.668 114.554 -0.123 0.000 2.918 140 T HA 0.521 4.872 4.350 0.000 0.000 0.283 140 T C 0.613 175.252 174.700 -0.101 0.000 1.001 140 T CA -0.596 61.438 62.100 -0.110 0.000 1.041 140 T CB 1.356 70.150 68.868 -0.123 0.000 1.028 140 T HN -0.026 nan 8.240 nan 0.000 0.511 141 M N 1.895 121.446 119.600 -0.082 0.000 3.189 141 M HA 0.422 4.902 4.480 0.000 0.000 0.365 141 M C 0.571 176.862 176.300 -0.014 0.000 1.447 141 M CA -0.301 54.976 55.300 -0.038 0.000 0.739 141 M CB 0.622 33.209 32.600 -0.021 0.000 1.411 141 M HN 1.298 nan 8.290 nan 0.000 0.494 142 G N 0.146 108.912 108.800 -0.057 0.000 2.730 142 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 142 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 142 G C -1.368 173.498 174.900 -0.057 0.000 1.343 142 G CA -1.086 44.010 45.100 -0.005 0.000 0.826 142 G HN 0.487 nan 8.290 nan 0.000 0.582 143 W N 0.478 121.869 121.300 0.151 0.000 2.375 143 W HA 0.624 5.284 4.660 0.000 0.000 0.336 143 W C 0.818 177.399 176.519 0.103 0.000 1.160 143 W CA -0.607 56.812 57.345 0.123 0.000 1.266 143 W CB 0.784 30.294 29.460 0.082 0.000 1.195 143 W HN 0.519 nan 8.180 nan 0.000 0.599 144 E N 0.896 121.315 120.200 0.365 0.000 2.349 144 E HA 0.414 4.764 4.350 0.000 0.000 0.262 144 E C 0.039 176.739 176.600 0.166 0.000 1.088 144 E CA -0.364 56.172 56.400 0.227 0.000 0.899 144 E CB 1.014 30.821 29.700 0.178 0.000 1.044 144 E HN 0.483 nan 8.360 nan 0.000 0.420 145 A N 1.463 124.344 122.820 0.101 0.000 2.466 145 A HA 0.294 4.614 4.320 0.000 0.000 0.238 145 A C 0.367 177.945 177.584 -0.010 0.000 1.074 145 A CA 0.160 52.222 52.037 0.042 0.000 0.774 145 A CB 0.136 19.157 19.000 0.034 0.000 1.015 145 A HN 0.588 nan 8.150 nan 0.000 0.498 146 S N -0.240 115.416 115.700 -0.073 0.000 2.704 146 S HA 0.859 5.330 4.470 0.000 0.000 0.296 146 S C -0.596 173.933 174.600 -0.118 0.000 1.138 146 S CA -0.491 57.638 58.200 -0.118 0.000 0.875 146 S CB 1.866 64.928 63.200 -0.229 0.000 1.151 146 S HN 0.823 nan 8.310 nan 0.000 0.500 147 T N 1.167 115.655 114.554 -0.110 0.000 3.050 147 T HA 0.401 4.751 4.350 0.000 0.000 0.310 147 T C -1.185 173.482 174.700 -0.055 0.000 0.978 147 T CA -0.472 61.585 62.100 -0.072 0.000 1.013 147 T CB 1.162 70.005 68.868 -0.043 0.000 1.000 147 T HN 0.743 nan 8.240 nan 0.000 0.447 148 E N 2.720 122.851 120.200 -0.116 0.000 2.249 148 E HA 0.353 4.703 4.350 0.000 0.000 0.280 148 E C -0.158 176.290 176.600 -0.254 0.000 1.016 148 E CA -0.925 55.366 56.400 -0.182 0.000 0.830 148 E CB 0.776 30.330 29.700 -0.244 0.000 1.081 148 E HN 0.261 nan 8.360 nan 0.000 0.395 149 R N 5.303 125.610 120.500 -0.323 0.000 2.215 149 R HA 0.269 4.609 4.340 0.000 0.000 0.336 149 R C -1.456 174.484 176.300 -0.599 0.000 0.996 149 R CA -0.472 55.215 56.100 -0.688 0.000 0.847 149 R CB -0.197 29.859 30.300 -0.407 0.000 1.127 149 R HN 0.469 nan 8.270 nan 0.000 0.465 150 L N 5.636 126.367 121.223 -0.819 0.000 2.332 150 L HA 0.648 4.988 4.340 0.000 0.000 0.269 150 L C -0.659 175.962 176.870 -0.415 0.000 1.016 150 L CA -0.811 53.660 54.840 -0.615 0.000 0.809 150 L CB 1.225 42.845 42.059 -0.732 0.000 1.280 150 L HN 0.627 nan 8.230 nan 0.000 0.447 151 Y N -1.106 119.049 120.300 -0.242 0.000 2.687 151 Y HA 0.666 5.216 4.550 0.000 0.000 0.338 151 Y C -3.195 172.680 175.900 -0.042 0.000 1.189 151 Y CA -2.273 55.779 58.100 -0.080 0.000 1.097 151 Y CB 0.735 39.195 38.460 -0.000 0.000 1.342 151 Y HN 0.346 nan 8.280 nan 0.000 0.461 152 P HA 0.516 nan 4.420 nan 0.000 0.282 152 P C -1.274 176.094 177.300 0.113 0.000 1.249 152 P CA -0.301 62.790 63.100 -0.015 0.000 0.806 152 P CB 2.428 34.129 31.700 0.003 0.000 0.984 153 R N 1.512 122.026 120.500 0.023 0.000 2.725 153 R HA 0.171 4.511 4.340 0.000 0.000 0.254 153 R C -0.971 175.343 176.300 0.023 0.000 1.076 153 R CA -0.321 55.829 56.100 0.084 0.000 0.940 153 R CB 0.511 30.941 30.300 0.217 0.000 1.260 153 R HN 0.400 nan 8.270 nan 0.000 0.466 154 D N 2.300 122.718 120.400 0.031 0.000 2.911 154 D HA -0.165 4.475 4.640 0.000 0.000 0.227 154 D C 0.693 176.998 176.300 0.009 0.000 1.164 154 D CA 2.575 56.586 54.000 0.018 0.000 0.782 154 D CB -0.906 39.903 40.800 0.015 0.000 1.094 154 D HN 1.098 nan 8.370 nan 0.000 0.425 155 G N -2.207 106.596 108.800 0.005 0.000 2.162 155 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 155 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 155 G C 0.553 175.449 174.900 -0.007 0.000 0.976 155 G CA 1.383 46.488 45.100 0.008 0.000 0.655 155 G HN 1.360 nan 8.290 nan 0.000 0.533 156 V N -3.380 116.499 119.914 -0.059 0.000 3.105 156 V HA 0.937 5.057 4.120 0.000 0.000 0.311 156 V C -0.071 175.844 176.094 -0.298 0.000 1.282 156 V CA -1.234 60.988 62.300 -0.129 0.000 1.065 156 V CB 1.876 33.693 31.823 -0.009 0.000 1.136 156 V HN 0.861 nan 8.190 nan 0.000 0.469 157 L N 1.311 122.307 121.223 -0.380 0.000 2.307 157 L HA 0.736 5.076 4.340 0.000 0.000 0.284 157 L C -0.307 176.454 176.870 -0.182 0.000 1.023 157 L CA -0.047 54.575 54.840 -0.362 0.000 0.810 157 L CB 1.056 42.823 42.059 -0.487 0.000 1.231 157 L HN 0.869 nan 8.230 nan 0.000 0.423 158 K N 3.240 123.387 120.400 -0.423 0.000 2.443 158 K HA 0.914 5.234 4.320 0.000 0.000 0.251 158 K C -0.925 175.320 176.600 -0.592 0.000 0.972 158 K CA -1.026 54.960 56.287 -0.502 0.000 0.833 158 K CB 2.286 34.406 32.500 -0.634 0.000 1.317 158 K HN 0.790 nan 8.250 nan 0.000 0.441 159 G N 1.220 109.835 108.800 -0.309 0.000 2.742 159 G HA2 0.481 4.442 3.960 0.000 0.000 0.296 159 G HA3 0.481 4.442 3.960 0.000 0.000 0.296 159 G C -1.662 173.168 174.900 -0.117 0.000 1.436 159 G CA -0.499 44.473 45.100 -0.214 0.000 0.928 159 G HN 0.388 nan 8.290 nan 0.000 0.520 160 E N -0.277 119.863 120.200 -0.101 0.000 2.277 160 E HA 0.769 5.120 4.350 0.000 0.000 0.266 160 E C -0.454 176.048 176.600 -0.164 0.000 0.901 160 E CA -0.578 55.759 56.400 -0.106 0.000 0.782 160 E CB 2.699 32.342 29.700 -0.095 0.000 1.228 160 E HN 0.518 nan 8.360 nan 0.000 0.424 161 I N 0.585 121.042 120.570 -0.188 0.000 2.722 161 I HA 0.333 4.503 4.170 0.000 0.000 0.295 161 I C -0.891 175.061 176.117 -0.275 0.000 1.161 161 I CA -0.823 60.333 61.300 -0.241 0.000 1.032 161 I CB 2.045 39.844 38.000 -0.335 0.000 1.244 161 I HN 0.448 nan 8.210 nan 0.000 0.421 162 H N 4.841 123.850 119.070 -0.102 0.000 2.685 162 H HA 0.402 4.958 4.556 0.000 0.000 0.286 162 H C -0.727 174.529 175.328 -0.120 0.000 1.102 162 H CA -0.393 55.609 56.048 -0.077 0.000 1.254 162 H CB 0.935 30.672 29.762 -0.042 0.000 1.397 162 H HN 0.365 nan 8.280 nan 0.000 0.473 163 K N 1.677 122.053 120.400 -0.040 0.000 2.211 163 K HA 0.864 5.185 4.320 0.000 0.000 0.237 163 K C -0.908 175.790 176.600 0.164 0.000 1.002 163 K CA -1.104 55.151 56.287 -0.053 0.000 0.885 163 K CB 2.023 34.267 32.500 -0.426 0.000 1.136 163 K HN 0.505 nan 8.250 nan 0.000 0.448 164 A N 1.433 124.444 122.820 0.318 0.000 2.517 164 A HA 0.500 4.820 4.320 0.000 0.000 0.297 164 A C -1.550 176.233 177.584 0.332 0.000 1.050 164 A CA -0.715 51.500 52.037 0.297 0.000 0.694 164 A CB 0.855 19.941 19.000 0.144 0.000 1.277 164 A HN 0.560 nan 8.150 nan 0.000 0.400 165 L N 2.155 123.460 121.223 0.136 0.000 2.295 165 L HA 0.415 4.755 4.340 0.000 0.000 0.285 165 L C 0.202 177.123 176.870 0.085 0.000 1.035 165 L CA -0.590 54.200 54.840 -0.082 0.000 0.806 165 L CB 1.759 43.672 42.059 -0.243 0.000 1.214 165 L HN 0.726 nan 8.230 nan 0.000 0.426 166 K N 3.840 124.250 120.400 0.016 0.000 2.270 166 K HA 0.430 4.751 4.320 0.000 0.000 0.276 166 K C -0.865 175.685 176.600 -0.084 0.000 1.023 166 K CA -0.279 55.955 56.287 -0.088 0.000 0.955 166 K CB 0.886 33.349 32.500 -0.062 0.000 0.975 166 K HN 0.409 nan 8.250 nan 0.000 0.471 167 L N 3.559 124.714 121.223 -0.114 0.000 2.309 167 L HA 0.226 4.567 4.340 0.000 0.000 0.282 167 L C 1.262 178.087 176.870 -0.075 0.000 1.036 167 L CA -0.490 54.303 54.840 -0.078 0.000 0.806 167 L CB 1.320 43.342 42.059 -0.061 0.000 1.220 167 L HN 0.589 nan 8.230 nan 0.000 0.429 168 K N 0.736 121.098 120.400 -0.063 0.000 2.160 168 K HA -0.144 4.176 4.320 0.000 0.000 0.206 168 K C 0.373 176.948 176.600 -0.041 0.000 1.047 168 K CA 1.274 57.533 56.287 -0.047 0.000 0.930 168 K CB 0.087 32.561 32.500 -0.044 0.000 0.720 168 K HN 0.601 nan 8.250 nan 0.000 0.450 169 D N 0.043 120.416 120.400 -0.045 0.000 2.336 169 D HA 0.110 4.750 4.640 0.000 0.000 0.228 169 D C 0.351 176.630 176.300 -0.035 0.000 1.120 169 D CA 0.385 54.364 54.000 -0.035 0.000 0.839 169 D CB 0.537 41.318 40.800 -0.032 0.000 0.932 169 D HN 0.309 nan 8.370 nan 0.000 0.509 170 G N -0.158 108.611 108.800 -0.051 0.000 2.719 170 G HA2 0.340 4.300 3.960 0.000 0.000 0.686 170 G HA3 0.340 4.300 3.960 0.000 0.000 0.686 170 G C 0.269 175.126 174.900 -0.071 0.000 1.201 170 G CA -0.499 44.565 45.100 -0.060 0.000 0.768 170 G HN 0.660 nan 8.290 nan 0.000 0.629 171 G N 0.591 109.322 108.800 -0.114 0.000 2.698 171 G HA2 0.364 4.324 3.960 0.000 0.000 0.225 171 G HA3 0.364 4.324 3.960 0.000 0.000 0.225 171 G C -0.469 174.286 174.900 -0.241 0.000 1.345 171 G CA 0.627 45.677 45.100 -0.083 0.000 0.871 171 G HN 2.095 nan 8.290 nan 0.000 0.540 172 H N -1.693 117.427 119.070 0.083 0.000 2.731 172 H HA 0.654 5.210 4.556 0.000 0.000 0.368 172 H C -0.988 174.457 175.328 0.195 0.000 1.168 172 H CA -0.419 55.699 56.048 0.115 0.000 1.181 172 H CB 1.854 31.673 29.762 0.096 0.000 1.743 172 H HN 0.718 nan 8.280 nan 0.000 0.547 173 Y N 2.394 122.804 120.300 0.183 0.000 2.345 173 Y HA 0.371 4.921 4.550 0.000 0.000 0.331 173 Y C -1.478 174.545 175.900 0.204 0.000 0.959 173 Y CA -1.190 57.007 58.100 0.162 0.000 1.204 173 Y CB 0.216 38.749 38.460 0.122 0.000 1.135 173 Y HN 0.468 nan 8.280 nan 0.000 0.477 174 L N 6.631 127.868 121.223 0.024 0.000 2.371 174 L HA 0.660 5.000 4.340 0.000 0.000 0.272 174 L C -0.700 176.059 176.870 -0.185 0.000 1.124 174 L CA -0.977 53.843 54.840 -0.033 0.000 0.816 174 L CB 0.931 43.008 42.059 0.031 0.000 1.129 174 L HN 0.357 nan 8.230 nan 0.000 0.448 175 V N 1.607 121.476 119.914 -0.075 0.000 2.711 175 V HA 0.272 4.392 4.120 0.000 0.000 0.304 175 V C -0.470 175.638 176.094 0.024 0.000 1.097 175 V CA -0.716 61.475 62.300 -0.182 0.000 0.906 175 V CB 1.915 33.609 31.823 -0.214 0.000 1.015 175 V HN 0.787 nan 8.190 nan 0.000 0.427 176 E N 3.417 123.609 120.200 -0.013 0.000 2.197 176 E HA 0.547 4.897 4.350 0.000 0.000 0.281 176 E C -1.743 174.913 176.600 0.092 0.000 0.995 176 E CA -0.530 55.894 56.400 0.039 0.000 0.808 176 E CB 1.061 30.758 29.700 -0.006 0.000 1.093 176 E HN 0.465 nan 8.360 nan 0.000 0.394 177 F N 3.183 122.989 119.950 -0.239 0.000 2.421 177 F HA 0.415 4.942 4.527 0.000 0.000 0.337 177 F C 0.204 175.882 175.800 -0.203 0.000 1.105 177 F CA -0.727 57.137 58.000 -0.227 0.000 1.049 177 F CB 1.562 40.411 39.000 -0.251 0.000 1.139 177 F HN 0.271 nan 8.300 nan 0.000 0.479 178 K N 2.669 123.032 120.400 -0.062 0.000 2.579 178 K HA 0.530 4.850 4.320 0.000 0.000 0.250 178 K C -1.124 175.393 176.600 -0.137 0.000 0.952 178 K CA -0.460 55.773 56.287 -0.089 0.000 0.857 178 K CB 1.998 34.447 32.500 -0.086 0.000 1.123 178 K HN 0.550 nan 8.250 nan 0.000 0.433 179 S N 2.286 117.874 115.700 -0.186 0.000 2.568 179 S HA 0.628 5.098 4.470 0.000 0.000 0.302 179 S C -0.590 173.738 174.600 -0.453 0.000 1.082 179 S CA -0.781 57.212 58.200 -0.346 0.000 1.009 179 S CB 1.207 64.088 63.200 -0.532 0.000 1.069 179 S HN 0.365 nan 8.310 nan 0.000 0.500 180 I N 2.027 122.304 120.570 -0.488 0.000 2.478 180 I HA 0.364 4.534 4.170 0.000 0.000 0.287 180 I C -1.570 174.334 176.117 -0.356 0.000 1.042 180 I CA -0.383 60.709 61.300 -0.347 0.000 1.067 180 I CB 1.044 38.956 38.000 -0.147 0.000 1.233 180 I HN 0.514 nan 8.210 nan 0.000 0.431 181 Y N 6.212 126.550 120.300 0.063 0.000 2.331 181 Y HA 0.699 5.249 4.550 0.000 0.000 0.338 181 Y C -0.146 175.915 175.900 0.269 0.000 0.976 181 Y CA -0.800 57.424 58.100 0.207 0.000 1.137 181 Y CB 1.390 39.896 38.460 0.077 0.000 1.172 181 Y HN 0.378 nan 8.280 nan 0.000 0.478 182 M N 3.546 123.417 119.600 0.451 0.000 2.046 182 M HA 0.591 5.071 4.480 0.000 0.000 0.309 182 M C -0.262 176.215 176.300 0.296 0.000 0.935 182 M CA -0.741 54.765 55.300 0.343 0.000 0.915 182 M CB 1.541 34.247 32.600 0.177 0.000 1.474 182 M HN 0.736 nan 8.290 nan 0.000 0.415 183 A N 2.873 125.814 122.820 0.202 0.000 2.462 183 A HA 0.225 4.545 4.320 0.000 0.000 0.243 183 A C 0.783 178.362 177.584 -0.009 0.000 1.076 183 A CA -0.101 51.888 52.037 -0.079 0.000 0.773 183 A CB 0.375 19.111 19.000 -0.440 0.000 1.010 183 A HN 0.957 nan 8.150 nan 0.000 0.493 184 K N 0.395 120.764 120.400 -0.052 0.000 2.365 184 K HA -0.051 4.269 4.320 0.000 0.000 0.199 184 K C 0.299 176.874 176.600 -0.041 0.000 1.045 184 K CA 1.339 57.599 56.287 -0.044 0.000 0.962 184 K CB -0.088 32.369 32.500 -0.071 0.000 0.759 184 K HN 0.775 nan 8.250 nan 0.000 0.469 185 K N 0.850 121.213 120.400 -0.062 0.000 2.422 185 K HA 0.346 4.666 4.320 0.000 0.000 0.251 185 K C -3.009 173.567 176.600 -0.040 0.000 0.933 185 K CA -2.155 54.106 56.287 -0.043 0.000 0.798 185 K CB 1.747 34.218 32.500 -0.049 0.000 1.238 185 K HN -0.305 nan 8.250 nan 0.000 0.428 186 P HA -0.013 nan 4.420 nan 0.000 0.267 186 P C -0.313 176.994 177.300 0.012 0.000 1.205 186 P CA -0.289 62.828 63.100 0.029 0.000 0.765 186 P CB 0.977 32.699 31.700 0.037 0.000 0.828 187 V N 0.280 120.217 119.914 0.038 0.000 3.182 187 V HA 0.440 4.560 4.120 0.000 0.000 0.308 187 V C -0.218 175.948 176.094 0.120 0.000 1.240 187 V CA -1.364 60.947 62.300 0.019 0.000 1.063 187 V CB 1.461 33.221 31.823 -0.105 0.000 1.076 187 V HN 0.494 nan 8.190 nan 0.000 0.446 188 Q N 0.720 120.570 119.800 0.082 0.000 2.274 188 Q HA 0.390 4.730 4.340 0.000 0.000 0.280 188 Q C -1.106 174.983 176.000 0.148 0.000 1.047 188 Q CA 0.008 55.863 55.803 0.086 0.000 0.907 188 Q CB 0.585 29.343 28.738 0.035 0.000 1.171 188 Q HN 0.685 nan 8.270 nan 0.000 0.381 189 L N 6.983 128.250 121.223 0.074 0.000 2.360 189 L HA 0.555 4.895 4.340 0.000 0.000 0.271 189 L C -1.806 175.030 176.870 -0.057 0.000 1.057 189 L CA -1.944 52.870 54.840 -0.043 0.000 0.803 189 L CB 1.240 43.214 42.059 -0.142 0.000 1.207 189 L HN 0.694 nan 8.230 nan 0.000 0.445 190 P HA 0.274 nan 4.420 nan 0.000 0.306 190 P C -0.434 176.857 177.300 -0.016 0.000 1.309 190 P CA -0.334 62.692 63.100 -0.123 0.000 0.759 190 P CB 1.051 32.552 31.700 -0.331 0.000 1.314 191 G N -1.470 107.355 108.800 0.043 0.000 2.849 191 G HA2 0.232 4.192 3.960 0.000 0.000 0.174 191 G HA3 0.232 4.192 3.960 0.000 0.000 0.174 191 G C -1.187 173.887 174.900 0.291 0.000 1.370 191 G CA -0.487 44.713 45.100 0.167 0.000 1.040 191 G HN 0.454 nan 8.290 nan 0.000 0.582 192 Y N 1.372 121.795 120.300 0.205 0.000 2.480 192 Y HA 0.461 5.012 4.550 0.000 0.000 0.341 192 Y C -0.193 175.870 175.900 0.272 0.000 1.031 192 Y CA -0.152 58.069 58.100 0.201 0.000 1.295 192 Y CB -0.128 38.426 38.460 0.157 0.000 1.162 192 Y HN 0.516 nan 8.280 nan 0.000 0.523 193 Y N 3.207 123.353 120.300 -0.256 0.000 2.840 193 Y HA 0.689 5.239 4.550 0.000 0.000 0.324 193 Y C -2.394 173.229 175.900 -0.462 0.000 1.378 193 Y CA -2.280 55.724 58.100 -0.159 0.000 1.077 193 Y CB 0.882 39.285 38.460 -0.095 0.000 1.361 193 Y HN 0.325 nan 8.280 nan 0.000 0.459 194 Y N -0.212 119.903 120.300 -0.308 0.000 2.570 194 Y HA 0.732 5.283 4.550 0.000 0.000 0.345 194 Y C -1.048 174.590 175.900 -0.437 0.000 1.014 194 Y CA -1.439 56.407 58.100 -0.423 0.000 1.063 194 Y CB 2.518 40.855 38.460 -0.206 0.000 1.272 194 Y HN 0.541 nan 8.280 nan 0.000 0.477 195 V N 2.799 122.559 119.914 -0.257 0.000 2.482 195 V HA 0.291 4.411 4.120 0.000 0.000 0.295 195 V C -1.093 174.897 176.094 -0.173 0.000 1.026 195 V CA -0.975 61.175 62.300 -0.251 0.000 0.856 195 V CB 1.521 33.138 31.823 -0.343 0.000 1.001 195 V HN 0.690 nan 8.190 nan 0.000 0.424 196 D N 2.968 123.282 120.400 -0.144 0.000 2.210 196 D HA 0.660 5.300 4.640 0.000 0.000 0.249 196 D C -0.254 175.967 176.300 -0.132 0.000 1.078 196 D CA 0.119 54.046 54.000 -0.122 0.000 0.875 196 D CB 2.016 42.758 40.800 -0.097 0.000 1.175 196 D HN 0.517 nan 8.370 nan 0.000 0.440 197 S N 1.189 116.812 115.700 -0.128 0.000 2.564 197 S HA 0.538 5.008 4.470 0.000 0.000 0.274 197 S C -0.637 173.913 174.600 -0.083 0.000 1.124 197 S CA -0.945 57.178 58.200 -0.127 0.000 0.869 197 S CB 2.671 65.766 63.200 -0.176 0.000 1.105 197 S HN 0.383 nan 8.310 nan 0.000 0.472 198 K N 2.121 122.491 120.400 -0.051 0.000 2.652 198 K HA 0.502 4.822 4.320 0.000 0.000 0.249 198 K C -1.938 174.684 176.600 0.036 0.000 0.986 198 K CA -0.434 55.865 56.287 0.021 0.000 0.867 198 K CB 1.038 33.581 32.500 0.073 0.000 1.201 198 K HN 0.658 nan 8.250 nan 0.000 0.450 199 L N 4.320 125.590 121.223 0.079 0.000 2.296 199 L HA 0.525 4.865 4.340 0.000 0.000 0.286 199 L C -1.309 175.713 176.870 0.252 0.000 1.023 199 L CA -0.423 54.496 54.840 0.131 0.000 0.812 199 L CB 1.048 43.175 42.059 0.113 0.000 1.223 199 L HN 0.696 nan 8.230 nan 0.000 0.421 200 D N 5.893 126.465 120.400 0.286 0.000 2.481 200 D HA 0.363 5.003 4.640 0.000 0.000 0.244 200 D C -0.392 176.092 176.300 0.306 0.000 1.057 200 D CA -0.354 53.827 54.000 0.301 0.000 0.848 200 D CB 2.840 43.818 40.800 0.298 0.000 1.388 200 D HN 0.264 nan 8.370 nan 0.000 0.475 201 I N 2.289 123.030 120.570 0.286 0.000 2.308 201 I HA 0.016 4.186 4.170 0.000 0.000 0.293 201 I C 1.879 178.117 176.117 0.202 0.000 1.078 201 I CA 0.027 61.489 61.300 0.270 0.000 1.292 201 I CB 0.367 38.540 38.000 0.288 0.000 1.423 201 I HN 0.409 nan 8.210 nan 0.000 0.493 202 T N 1.331 115.981 114.554 0.161 0.000 3.043 202 T HA 0.076 4.426 4.350 0.000 0.000 0.263 202 T C 0.698 175.412 174.700 0.024 0.000 1.094 202 T CA 0.349 62.504 62.100 0.091 0.000 1.127 202 T CB 0.092 69.006 68.868 0.078 0.000 0.905 202 T HN 0.615 nan 8.240 nan 0.000 0.490 203 S N 0.524 116.227 115.700 0.005 0.000 2.567 203 S HA 0.596 5.066 4.470 0.000 0.000 0.270 203 S C -1.549 172.959 174.600 -0.153 0.000 1.152 203 S CA -1.019 57.107 58.200 -0.123 0.000 0.835 203 S CB 1.713 64.832 63.200 -0.134 0.000 1.115 203 S HN 1.004 nan 8.310 nan 0.000 0.459 204 H N -1.012 117.873 119.070 -0.307 0.000 3.114 204 H HA 0.599 5.155 4.556 0.000 0.000 0.325 204 H C -0.930 174.116 175.328 -0.471 0.000 1.206 204 H CA -0.802 54.936 56.048 -0.518 0.000 1.316 204 H CB -0.267 28.964 29.762 -0.886 0.000 1.981 204 H HN 0.720 nan 8.280 nan 0.000 0.527 205 N N 0.923 119.413 118.700 -0.350 0.000 2.322 205 N HA 0.043 4.783 4.740 0.000 0.000 0.270 205 N C 0.987 176.384 175.510 -0.187 0.000 1.286 205 N CA -0.458 52.437 53.050 -0.257 0.000 0.948 205 N CB 0.414 38.793 38.487 -0.180 0.000 1.164 205 N HN 0.798 nan 8.380 nan 0.000 0.551 206 E N -0.513 119.622 120.200 -0.108 0.000 2.118 206 E HA -0.211 4.139 4.350 0.000 0.000 0.195 206 E C 0.003 176.618 176.600 0.026 0.000 0.992 206 E CA 1.532 57.916 56.400 -0.026 0.000 0.804 206 E CB -0.289 29.399 29.700 -0.020 0.000 0.741 206 E HN 0.802 nan 8.360 nan 0.000 0.458 207 D N -2.228 118.173 120.400 0.003 0.000 2.368 207 D HA -0.083 4.557 4.640 0.000 0.000 0.218 207 D C -0.260 176.124 176.300 0.140 0.000 1.112 207 D CA -0.537 53.507 54.000 0.073 0.000 0.834 207 D CB -0.763 40.049 40.800 0.020 0.000 0.953 207 D HN 0.062 nan 8.370 nan 0.000 0.505 208 Y N 0.173 120.402 120.300 -0.118 0.000 3.389 208 Y HA -0.274 4.276 4.550 0.000 0.000 0.213 208 Y C 1.343 177.096 175.900 -0.245 0.000 1.272 208 Y CA 0.905 58.859 58.100 -0.243 0.000 1.444 208 Y CB -2.594 35.725 38.460 -0.235 0.000 1.445 208 Y HN 0.309 nan 8.280 nan 0.000 0.583 209 T N -3.480 111.012 114.554 -0.104 0.000 3.022 209 T HA 0.425 4.775 4.350 0.000 0.000 0.250 209 T C 0.435 175.064 174.700 -0.118 0.000 1.060 209 T CA 0.285 62.352 62.100 -0.055 0.000 1.013 209 T CB 0.740 69.599 68.868 -0.016 0.000 0.982 209 T HN 0.304 nan 8.240 nan 0.000 0.508 210 I N 1.932 122.372 120.570 -0.217 0.000 2.497 210 I HA 0.514 4.684 4.170 0.000 0.000 0.284 210 I C -1.367 174.550 176.117 -0.334 0.000 1.060 210 I CA -1.065 60.104 61.300 -0.219 0.000 1.071 210 I CB 2.383 40.291 38.000 -0.154 0.000 1.216 210 I HN -0.086 nan 8.210 nan 0.000 0.442 211 V N 5.235 124.915 119.914 -0.390 0.000 2.925 211 V HA 0.484 4.604 4.120 0.000 0.000 0.311 211 V C -0.501 175.479 176.094 -0.189 0.000 1.104 211 V CA -0.735 61.313 62.300 -0.420 0.000 0.954 211 V CB 2.645 33.905 31.823 -0.938 0.000 1.022 211 V HN 0.618 nan 8.190 nan 0.000 0.427 212 E N 2.331 122.477 120.200 -0.089 0.000 2.238 212 E HA 0.671 5.022 4.350 0.000 0.000 0.267 212 E C -1.340 175.327 176.600 0.112 0.000 0.887 212 E CA -0.767 55.639 56.400 0.010 0.000 0.769 212 E CB 2.771 32.467 29.700 -0.006 0.000 1.187 212 E HN 0.657 nan 8.360 nan 0.000 0.416 213 Q N 1.230 121.137 119.800 0.178 0.000 2.451 213 Q HA 0.480 4.820 4.340 0.000 0.000 0.281 213 Q C -1.620 174.550 176.000 0.284 0.000 1.099 213 Q CA -1.032 54.928 55.803 0.262 0.000 0.806 213 Q CB 2.728 31.668 28.738 0.335 0.000 1.419 213 Q HN 0.539 nan 8.270 nan 0.000 0.427 214 Y N 0.397 120.794 120.300 0.161 0.000 2.421 214 Y HA 0.444 4.994 4.550 0.000 0.000 0.339 214 Y C -1.559 174.431 175.900 0.150 0.000 0.996 214 Y CA -0.546 57.637 58.100 0.138 0.000 1.046 214 Y CB 1.878 40.403 38.460 0.109 0.000 1.226 214 Y HN 0.700 nan 8.280 nan 0.000 0.445 215 E N 6.542 126.318 120.200 -0.707 0.000 2.275 215 E HA 0.398 4.748 4.350 0.000 0.000 0.270 215 E C -1.746 174.466 176.600 -0.648 0.000 0.882 215 E CA -1.067 55.013 56.400 -0.533 0.000 0.758 215 E CB 1.659 31.243 29.700 -0.194 0.000 1.195 215 E HN 0.837 nan 8.360 nan 0.000 0.419 216 R N 2.675 122.940 120.500 -0.392 0.000 2.387 216 R HA 0.439 4.779 4.340 0.000 0.000 0.314 216 R C -1.543 174.665 176.300 -0.152 0.000 0.958 216 R CA -0.227 55.766 56.100 -0.179 0.000 0.846 216 R CB 1.930 32.271 30.300 0.068 0.000 1.147 216 R HN 0.487 nan 8.270 nan 0.000 0.447 217 T N 2.855 117.307 114.554 -0.171 0.000 3.071 217 T HA 0.346 4.696 4.350 0.000 0.000 0.311 217 T C -1.635 172.962 174.700 -0.171 0.000 1.042 217 T CA -0.579 61.426 62.100 -0.158 0.000 1.028 217 T CB 1.201 69.975 68.868 -0.157 0.000 1.068 217 T HN 0.745 nan 8.240 nan 0.000 0.451 218 E N 1.970 122.065 120.200 -0.176 0.000 2.314 218 E HA 0.595 4.945 4.350 0.000 0.000 0.272 218 E C -0.271 176.189 176.600 -0.234 0.000 0.884 218 E CA -1.235 55.046 56.400 -0.199 0.000 0.753 218 E CB 2.107 31.719 29.700 -0.147 0.000 1.213 218 E HN 0.748 nan 8.360 nan 0.000 0.432 219 G N 1.552 110.142 108.800 -0.350 0.000 2.437 219 G HA2 0.719 4.679 3.960 0.000 0.000 0.319 219 G HA3 0.719 4.679 3.960 0.000 0.000 0.319 219 G C -0.590 174.222 174.900 -0.148 0.000 1.158 219 G CA -0.391 44.552 45.100 -0.262 0.000 0.899 219 G HN 0.565 nan 8.290 nan 0.000 0.502 220 R N -0.463 120.029 120.500 -0.012 0.000 2.741 220 R HA 0.300 4.640 4.340 0.000 0.000 0.276 220 R C -1.358 174.933 176.300 -0.014 0.000 1.028 220 R CA -1.018 55.033 56.100 -0.082 0.000 0.865 220 R CB 0.738 30.995 30.300 -0.071 0.000 1.268 220 R HN 0.507 nan 8.270 nan 0.000 0.475 221 H N 0.527 119.579 119.070 -0.029 0.000 2.546 221 H HA 0.127 4.683 4.556 0.000 0.000 0.365 221 H C -0.096 175.161 175.328 -0.117 0.000 1.220 221 H CA -0.079 55.897 56.048 -0.120 0.000 1.386 221 H CB 0.610 30.044 29.762 -0.546 0.000 1.510 221 H HN 0.433 nan 8.280 nan 0.000 0.591 222 H N 1.918 120.993 119.070 0.009 0.000 2.972 222 H HA -0.074 4.482 4.556 0.000 0.000 0.343 222 H C 0.922 176.181 175.328 -0.116 0.000 1.054 222 H CA 0.068 56.082 56.048 -0.057 0.000 1.412 222 H CB 0.620 30.494 29.762 0.187 0.000 1.385 222 H HN 0.495 nan 8.280 nan 0.000 0.600 223 L N 5.476 126.541 121.223 -0.264 0.000 2.841 223 L HA -0.194 4.146 4.340 0.000 0.000 0.249 223 L C 0.679 177.724 176.870 0.291 0.000 1.177 223 L CA 0.281 55.098 54.840 -0.037 0.000 0.864 223 L CB -0.752 41.226 42.059 -0.134 0.000 1.026 223 L HN 0.578 nan 8.230 nan 0.000 0.457 224 F N -0.781 119.410 119.950 0.402 0.000 3.056 224 F HA -0.281 4.246 4.527 0.000 0.000 0.266 224 F C 1.172 177.067 175.800 0.159 0.000 0.957 224 F CA 0.169 58.320 58.000 0.251 0.000 0.894 224 F CB -1.914 37.156 39.000 0.116 0.000 0.832 224 F HN 0.024 nan 8.300 nan 0.000 0.745 225 L N 0.000 121.468 121.223 0.409 0.000 2.949 225 L HA 0.000 4.340 4.340 0.000 0.000 0.249 225 L CA 0.000 54.969 54.840 0.215 0.000 0.813 225 L CB 0.000 42.196 42.059 0.229 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502