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 2cx7_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELFTEAWAQA YcRKLNESEA YRKAASTWEG SLALAVRPDP KAGFPKGVAV DATA SEQUENCE VLDLWHGAcR GAKAVEGEAE ADFVIEADLA TWQEVLEGRL EPLSALXRGL DATA SEQUENCE LELKKGTIAA LAPYAQAAQE LVKVAREVA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.536 176.600 -0.107 0.000 1.382 2 E CA 0.000 56.426 56.400 0.043 0.000 0.976 2 E CB 0.000 29.736 29.700 0.060 0.000 0.812 3 L N 4.547 125.570 121.223 -0.334 0.000 2.514 3 L HA 0.186 4.526 4.340 0.000 0.000 0.280 3 L C 0.309 176.933 176.870 -0.411 0.000 1.223 3 L CA 0.458 54.788 54.840 -0.849 0.000 0.864 3 L CB -0.233 41.459 42.059 -0.612 0.000 1.118 3 L HN 0.790 nan 8.230 nan 0.000 0.494 4 F N -0.209 119.325 119.950 -0.692 0.000 3.091 4 F HA -0.240 4.287 4.527 0.000 0.000 0.288 4 F C 0.801 176.539 175.800 -0.103 0.000 0.907 4 F CA 0.817 58.587 58.000 -0.382 0.000 1.028 4 F CB -2.093 36.582 39.000 -0.541 0.000 1.022 4 F HN 0.661 nan 8.300 nan 0.000 0.665 5 T N -4.328 110.300 114.554 0.122 0.000 2.932 5 T HA 0.553 4.903 4.350 0.000 0.000 0.289 5 T C 0.776 175.587 174.700 0.185 0.000 1.039 5 T CA -0.383 61.823 62.100 0.176 0.000 1.024 5 T CB 2.263 71.234 68.868 0.171 0.000 1.090 5 T HN 0.024 nan 8.240 nan 0.000 0.496 6 E N 1.237 121.520 120.200 0.139 0.000 2.085 6 E HA -0.082 4.269 4.350 0.000 0.000 0.194 6 E C 2.234 178.897 176.600 0.106 0.000 0.994 6 E CA 1.965 58.432 56.400 0.111 0.000 0.801 6 E CB -0.878 28.869 29.700 0.079 0.000 0.743 6 E HN 0.806 nan 8.360 nan 0.000 0.453 7 A N -0.462 122.424 122.820 0.111 0.000 1.933 7 A HA -0.166 4.154 4.320 0.000 0.000 0.218 7 A C 2.146 179.787 177.584 0.095 0.000 1.175 7 A CA 1.499 53.587 52.037 0.085 0.000 0.628 7 A CB -1.207 17.843 19.000 0.084 0.000 0.814 7 A HN 0.589 nan 8.150 nan 0.000 0.444 8 W N 0.432 121.714 121.300 -0.031 0.000 2.379 8 W HA -0.056 4.604 4.660 0.000 0.000 0.307 8 W C 2.545 179.035 176.519 -0.048 0.000 1.200 8 W CA 2.113 59.416 57.345 -0.071 0.000 1.297 8 W CB -0.247 29.130 29.460 -0.137 0.000 1.140 8 W HN 0.353 nan 8.180 nan 0.000 0.507 9 A N 0.131 123.085 122.820 0.223 0.000 1.917 9 A HA -0.324 3.996 4.320 0.000 0.000 0.219 9 A C 1.863 179.427 177.584 -0.034 0.000 1.182 9 A CA 2.249 54.361 52.037 0.125 0.000 0.633 9 A CB -0.988 18.103 19.000 0.151 0.000 0.819 9 A HN 0.559 nan 8.150 nan 0.000 0.448 10 Q N -0.970 118.811 119.800 -0.032 0.000 2.079 10 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 10 Q C 2.435 178.363 176.000 -0.120 0.000 0.974 10 Q CA 1.311 57.076 55.803 -0.062 0.000 0.840 10 Q CB -0.363 28.357 28.738 -0.031 0.000 0.898 10 Q HN 0.692 nan 8.270 nan 0.000 0.430 11 A N 0.155 122.875 122.820 -0.167 0.000 1.969 11 A HA -0.201 4.119 4.320 0.000 0.000 0.218 11 A C 1.862 179.283 177.584 -0.272 0.000 1.169 11 A CA 1.114 53.023 52.037 -0.213 0.000 0.635 11 A CB -0.624 18.229 19.000 -0.244 0.000 0.810 11 A HN 0.463 nan 8.150 nan 0.000 0.445 12 Y N -0.289 119.643 120.300 -0.613 0.000 2.184 12 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 12 Y C 2.646 178.305 175.900 -0.402 0.000 1.129 12 Y CA 0.713 58.403 58.100 -0.684 0.000 1.144 12 Y CB -1.167 36.670 38.460 -1.038 0.000 0.995 12 Y HN 0.405 nan 8.280 nan 0.000 0.513 13 c N 1.127 119.537 118.600 -0.316 0.000 2.413 13 c HA -0.172 4.398 4.570 0.000 0.000 0.276 13 c C 2.988 176.941 174.090 -0.229 0.000 1.236 13 c CA 1.726 57.864 56.329 -0.319 0.000 1.735 13 c CB -1.261 41.136 42.510 -0.188 0.000 2.031 13 c HN 0.650 nan 8.230 nan 0.000 0.474 14 R N 0.286 120.686 120.500 -0.166 0.000 2.073 14 R HA -0.114 4.226 4.340 0.000 0.000 0.234 14 R C 2.324 178.555 176.300 -0.115 0.000 1.134 14 R CA 1.410 57.440 56.100 -0.116 0.000 0.952 14 R CB -0.261 29.983 30.300 -0.094 0.000 0.850 14 R HN 0.380 nan 8.270 nan 0.000 0.433 15 K N 0.702 121.021 120.400 -0.136 0.000 2.097 15 K HA -0.126 4.194 4.320 0.000 0.000 0.206 15 K C 2.103 178.633 176.600 -0.117 0.000 1.049 15 K CA 1.131 57.355 56.287 -0.105 0.000 0.933 15 K CB -0.271 32.176 32.500 -0.088 0.000 0.717 15 K HN 0.305 nan 8.250 nan 0.000 0.442 16 L N 1.105 122.191 121.223 -0.228 0.000 2.093 16 L HA -0.168 4.172 4.340 0.000 0.000 0.208 16 L C 1.878 178.712 176.870 -0.061 0.000 1.085 16 L CA 0.913 55.592 54.840 -0.269 0.000 0.755 16 L CB -0.384 41.323 42.059 -0.587 0.000 0.904 16 L HN 0.157 nan 8.230 nan 0.000 0.435 17 N N 0.142 118.803 118.700 -0.065 0.000 2.381 17 N HA -0.140 4.601 4.740 0.000 0.000 0.182 17 N C 1.321 176.839 175.510 0.012 0.000 1.025 17 N CA 0.949 54.000 53.050 0.001 0.000 0.888 17 N CB 0.059 38.535 38.487 -0.017 0.000 0.965 17 N HN 0.497 nan 8.380 nan 0.000 0.438 18 E N -0.371 119.824 120.200 -0.008 0.000 2.479 18 E HA 0.060 4.410 4.350 0.000 0.000 0.193 18 E C -0.008 176.602 176.600 0.017 0.000 1.049 18 E CA -0.104 56.296 56.400 -0.000 0.000 0.870 18 E CB 0.379 30.070 29.700 -0.016 0.000 0.944 18 E HN -0.039 nan 8.360 nan 0.000 0.492 19 S N 0.929 116.651 115.700 0.038 0.000 2.399 19 S HA 0.077 4.547 4.470 0.000 0.000 0.301 19 S C 0.726 175.374 174.600 0.079 0.000 1.093 19 S CA -0.421 57.816 58.200 0.063 0.000 1.077 19 S CB 0.643 63.896 63.200 0.088 0.000 0.980 19 S HN 0.109 nan 8.310 nan 0.000 0.494 20 E N 3.622 123.850 120.200 0.046 0.000 2.153 20 E HA -0.113 4.237 4.350 0.000 0.000 0.194 20 E C 2.173 178.789 176.600 0.026 0.000 0.988 20 E CA 1.206 57.624 56.400 0.030 0.000 0.811 20 E CB -0.099 29.612 29.700 0.018 0.000 0.746 20 E HN 0.827 nan 8.360 nan 0.000 0.466 21 A N 0.781 123.627 122.820 0.043 0.000 1.873 21 A HA -0.209 4.111 4.320 0.000 0.000 0.215 21 A C 2.041 179.649 177.584 0.040 0.000 1.186 21 A CA 1.314 53.374 52.037 0.038 0.000 0.616 21 A CB -0.700 18.331 19.000 0.052 0.000 0.823 21 A HN 0.401 nan 8.150 nan 0.000 0.442 22 Y N 0.241 120.531 120.300 -0.017 0.000 2.200 22 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 22 Y C 2.470 178.357 175.900 -0.022 0.000 1.137 22 Y CA 1.902 59.983 58.100 -0.031 0.000 1.163 22 Y CB -0.405 38.021 38.460 -0.056 0.000 0.988 22 Y HN 0.274 nan 8.280 nan 0.000 0.518 23 R N 0.507 120.927 120.500 -0.134 0.000 2.091 23 R HA -0.190 4.150 4.340 0.000 0.000 0.238 23 R C 2.220 178.412 176.300 -0.180 0.000 1.136 23 R CA 2.065 58.070 56.100 -0.159 0.000 0.959 23 R CB -0.084 30.208 30.300 -0.014 0.000 0.856 23 R HN 0.346 nan 8.270 nan 0.000 0.437 24 K N -0.502 119.826 120.400 -0.120 0.000 2.031 24 K HA -0.047 4.273 4.320 0.000 0.000 0.205 24 K C 2.109 178.639 176.600 -0.116 0.000 1.049 24 K CA 1.206 57.439 56.287 -0.090 0.000 0.939 24 K CB -0.143 32.328 32.500 -0.049 0.000 0.717 24 K HN 0.169 nan 8.250 nan 0.000 0.438 25 A N 1.345 124.078 122.820 -0.144 0.000 1.940 25 A HA -0.100 4.220 4.320 0.000 0.000 0.219 25 A C 2.001 179.508 177.584 -0.128 0.000 1.176 25 A CA 1.924 53.890 52.037 -0.117 0.000 0.631 25 A CB -0.376 18.572 19.000 -0.087 0.000 0.814 25 A HN 0.334 nan 8.150 nan 0.000 0.446 26 A N -0.073 122.548 122.820 -0.332 0.000 2.545 26 A HA 0.413 4.733 4.320 0.000 0.000 0.277 26 A C 1.798 179.322 177.584 -0.101 0.000 1.301 26 A CA 0.878 52.769 52.037 -0.244 0.000 0.935 26 A CB -0.672 17.918 19.000 -0.684 0.000 1.093 26 A HN 0.810 nan 8.150 nan 0.000 0.519 27 S N 0.265 115.909 115.700 -0.092 0.000 2.392 27 S HA -0.207 4.263 4.470 0.000 0.000 0.232 27 S C 1.502 176.012 174.600 -0.151 0.000 1.041 27 S CA 2.201 60.350 58.200 -0.085 0.000 1.026 27 S CB -0.978 62.174 63.200 -0.080 0.000 0.845 27 S HN 0.857 nan 8.310 nan 0.000 0.465 28 T N -3.370 111.133 114.554 -0.085 0.000 3.174 28 T HA 0.231 4.581 4.350 0.000 0.000 0.269 28 T C 0.028 174.658 174.700 -0.117 0.000 1.017 28 T CA -0.774 61.196 62.100 -0.217 0.000 0.899 28 T CB -0.377 68.423 68.868 -0.113 0.000 1.077 28 T HN 0.565 nan 8.240 nan 0.000 0.552 29 W N 2.453 123.617 121.300 -0.228 0.000 2.238 29 W HA 0.482 5.141 4.660 -0.000 0.000 0.321 29 W C -1.036 175.268 176.519 -0.358 0.000 1.293 29 W CA -0.213 56.880 57.345 -0.420 0.000 1.204 29 W CB 0.448 29.638 29.460 -0.451 0.000 1.167 29 W HN 0.263 nan 8.180 nan 0.000 0.553 30 E N 2.687 122.070 120.200 -1.362 0.000 2.292 30 E HA 0.593 4.943 4.350 0.000 0.000 0.272 30 E C -0.626 175.432 176.600 -0.905 0.000 0.881 30 E CA -0.569 55.252 56.400 -0.964 0.000 0.754 30 E CB 1.985 31.155 29.700 -0.883 0.000 1.201 30 E HN 0.702 nan 8.360 nan 0.000 0.425 31 G N 1.259 109.979 108.800 -0.134 0.000 2.435 31 G HA2 0.034 3.994 3.960 0.000 0.000 0.603 31 G HA3 0.034 3.994 3.960 0.000 0.000 0.603 31 G C -0.548 174.656 174.900 0.508 0.000 1.496 31 G CA -0.596 44.595 45.100 0.152 0.000 0.896 31 G HN 0.516 nan 8.290 nan 0.000 0.657 32 S N -0.146 115.792 115.700 0.397 0.000 2.601 32 S HA 0.786 5.256 4.470 0.000 0.000 0.271 32 S C -0.179 174.677 174.600 0.426 0.000 1.305 32 S CA -0.495 57.916 58.200 0.352 0.000 1.022 32 S CB 2.064 65.394 63.200 0.217 0.000 0.940 32 S HN 1.939 nan 8.310 nan 0.000 0.525 33 L N 1.288 122.697 121.223 0.309 0.000 2.438 33 L HA 0.791 5.132 4.340 0.000 0.000 0.270 33 L C -0.655 176.327 176.870 0.188 0.000 0.972 33 L CA -0.570 54.440 54.840 0.283 0.000 0.831 33 L CB 1.509 43.667 42.059 0.165 0.000 1.273 33 L HN 1.000 nan 8.230 nan 0.000 0.405 34 A N 5.973 128.911 122.820 0.197 0.000 2.303 34 A HA 0.751 5.071 4.320 0.000 0.000 0.320 34 A C -1.131 176.543 177.584 0.151 0.000 1.192 34 A CA -0.507 51.617 52.037 0.144 0.000 0.821 34 A CB 0.647 19.723 19.000 0.127 0.000 1.188 34 A HN 0.717 nan 8.150 nan 0.000 0.492 35 L N 2.810 124.078 121.223 0.074 0.000 2.272 35 L HA 0.572 4.913 4.340 0.000 0.000 0.284 35 L C 0.453 177.297 176.870 -0.043 0.000 1.045 35 L CA -0.287 54.531 54.840 -0.037 0.000 0.842 35 L CB 1.166 42.994 42.059 -0.385 0.000 1.224 35 L HN 0.769 nan 8.230 nan 0.000 0.430 36 A N 3.897 126.795 122.820 0.130 0.000 2.317 36 A HA 0.740 5.060 4.320 0.000 0.000 0.327 36 A C -0.380 177.252 177.584 0.079 0.000 1.178 36 A CA -0.467 51.594 52.037 0.040 0.000 0.817 36 A CB 1.442 20.492 19.000 0.083 0.000 1.189 36 A HN 0.388 nan 8.150 nan 0.000 0.489 37 V N 3.926 123.685 119.914 -0.259 0.000 2.394 37 V HA 0.292 4.412 4.120 0.000 0.000 0.282 37 V C 0.591 176.595 176.094 -0.149 0.000 1.031 37 V CA -0.607 61.527 62.300 -0.277 0.000 0.881 37 V CB 1.149 32.498 31.823 -0.791 0.000 0.982 37 V HN 0.996 nan 8.190 nan 0.000 0.451 38 R N 4.215 124.687 120.500 -0.047 0.000 2.738 38 R HA 0.227 4.568 4.340 0.000 0.000 0.268 38 R C -2.383 173.905 176.300 -0.020 0.000 1.062 38 R CA -1.404 54.682 56.100 -0.024 0.000 1.158 38 R CB -0.003 30.294 30.300 -0.006 0.000 1.046 38 R HN 0.437 nan 8.270 nan 0.000 0.493 39 P HA -0.112 nan 4.420 nan 0.000 0.262 39 P C -0.759 176.565 177.300 0.041 0.000 1.182 39 P CA 0.881 63.997 63.100 0.028 0.000 0.761 39 P CB 0.371 32.083 31.700 0.021 0.000 0.795 40 D N 4.290 124.737 120.400 0.079 0.000 2.527 40 D HA 0.182 4.822 4.640 0.000 0.000 0.242 40 D C -2.131 174.203 176.300 0.057 0.000 1.285 40 D CA -1.910 52.133 54.000 0.072 0.000 0.886 40 D CB 0.729 41.592 40.800 0.106 0.000 1.402 40 D HN -0.010 nan 8.370 nan 0.000 0.528 41 P HA -0.158 nan 4.420 nan 0.000 0.216 41 P C 1.332 178.613 177.300 -0.031 0.000 1.153 41 P CA 1.034 64.133 63.100 -0.001 0.000 0.858 41 P CB 0.401 32.101 31.700 0.000 0.000 0.789 42 K N -0.584 119.803 120.400 -0.023 0.000 2.211 42 K HA -0.028 4.293 4.320 0.000 0.000 0.204 42 K C 1.760 178.322 176.600 -0.064 0.000 1.047 42 K CA 1.441 57.707 56.287 -0.035 0.000 0.935 42 K CB -0.897 31.592 32.500 -0.018 0.000 0.728 42 K HN 0.138 nan 8.250 nan 0.000 0.452 43 A N -0.100 122.676 122.820 -0.073 0.000 2.308 43 A HA 0.371 4.691 4.320 0.000 0.000 0.217 43 A C 1.223 178.562 177.584 -0.409 0.000 1.216 43 A CA 0.704 52.654 52.037 -0.146 0.000 0.864 43 A CB 0.013 19.006 19.000 -0.011 0.000 0.902 43 A HN 0.325 nan 8.150 nan 0.000 0.499 44 G N -1.543 107.061 108.800 -0.327 0.000 2.132 44 G HA2 -0.258 3.702 3.960 0.000 0.000 0.234 44 G HA3 -0.258 3.702 3.960 0.000 0.000 0.234 44 G C 0.010 174.613 174.900 -0.494 0.000 0.989 44 G CA 0.257 45.099 45.100 -0.430 0.000 0.676 44 G HN 0.534 nan 8.290 nan 0.000 0.522 45 F N 0.775 120.707 119.950 -0.030 0.000 2.523 45 F HA 0.313 4.840 4.527 0.000 0.000 0.322 45 F C -0.670 175.110 175.800 -0.033 0.000 1.361 45 F CA -1.660 56.317 58.000 -0.038 0.000 1.151 45 F CB 1.472 40.430 39.000 -0.070 0.000 1.391 45 F HN -0.033 nan 8.300 nan 0.000 0.566 46 P HA -0.189 nan 4.420 nan 0.000 0.219 46 P C 0.572 177.908 177.300 0.060 0.000 1.146 46 P CA 1.513 64.651 63.100 0.062 0.000 0.808 46 P CB 0.262 31.981 31.700 0.033 0.000 0.779 47 K N -0.946 119.497 120.400 0.073 0.000 2.374 47 K HA 0.373 4.693 4.320 0.000 0.000 0.202 47 K C 0.876 177.492 176.600 0.027 0.000 1.040 47 K CA 0.300 56.613 56.287 0.044 0.000 1.085 47 K CB 0.696 33.219 32.500 0.039 0.000 0.873 47 K HN 0.153 nan 8.250 nan 0.000 0.539 48 G N 1.068 109.890 108.800 0.036 0.000 2.756 48 G HA2 -0.151 3.809 3.960 0.000 0.000 0.678 48 G HA3 -0.151 3.809 3.960 0.000 0.000 0.678 48 G C -1.191 173.632 174.900 -0.127 0.000 1.349 48 G CA -0.441 44.629 45.100 -0.050 0.000 0.847 48 G HN 0.115 nan 8.290 nan 0.000 0.548 49 V N -0.330 119.406 119.914 -0.297 0.000 3.242 49 V HA 1.040 5.161 4.120 0.000 0.000 0.298 49 V C -0.191 175.716 176.094 -0.312 0.000 1.352 49 V CA 0.582 62.681 62.300 -0.335 0.000 1.052 49 V CB 1.816 33.245 31.823 -0.658 0.000 1.101 49 V HN 2.963 nan 8.190 nan 0.000 0.446 50 A N 2.917 125.649 122.820 -0.147 0.000 2.609 50 A HA 0.885 5.205 4.320 0.000 0.000 0.291 50 A C -1.827 175.794 177.584 0.062 0.000 1.096 50 A CA -0.438 51.571 52.037 -0.046 0.000 0.684 50 A CB 2.112 21.102 19.000 -0.018 0.000 1.282 50 A HN 1.336 nan 8.150 nan 0.000 0.412 51 V N 1.205 121.180 119.914 0.101 0.000 2.409 51 V HA 0.506 4.626 4.120 0.000 0.000 0.291 51 V C -0.642 175.507 176.094 0.091 0.000 1.020 51 V CA -0.474 61.892 62.300 0.109 0.000 0.848 51 V CB 1.499 33.398 31.823 0.127 0.000 0.990 51 V HN 0.694 nan 8.190 nan 0.000 0.430 52 V N 6.872 126.836 119.914 0.083 0.000 2.370 52 V HA 0.491 4.611 4.120 0.000 0.000 0.283 52 V C -0.225 175.910 176.094 0.067 0.000 1.023 52 V CA -0.498 61.851 62.300 0.081 0.000 0.857 52 V CB 1.529 33.396 31.823 0.073 0.000 0.985 52 V HN 0.634 nan 8.190 nan 0.000 0.443 53 L N 3.893 125.156 121.223 0.067 0.000 2.296 53 L HA 0.528 4.868 4.340 0.000 0.000 0.286 53 L C -0.131 176.789 176.870 0.084 0.000 1.023 53 L CA -0.471 54.384 54.840 0.025 0.000 0.812 53 L CB 1.498 43.525 42.059 -0.054 0.000 1.223 53 L HN 0.515 nan 8.230 nan 0.000 0.421 54 D N 4.803 125.246 120.400 0.073 0.000 2.494 54 D HA 0.322 4.962 4.640 0.000 0.000 0.217 54 D C -0.552 175.852 176.300 0.174 0.000 1.153 54 D CA -0.101 53.975 54.000 0.126 0.000 0.954 54 D CB 0.264 41.106 40.800 0.070 0.000 1.034 54 D HN 0.294 nan 8.370 nan 0.000 0.518 55 L N 2.690 124.083 121.223 0.283 0.000 2.334 55 L HA 0.526 4.866 4.340 0.000 0.000 0.277 55 L C -0.228 176.982 176.870 0.567 0.000 1.075 55 L CA -0.774 54.283 54.840 0.361 0.000 0.804 55 L CB 1.568 43.803 42.059 0.293 0.000 1.174 55 L HN 0.308 nan 8.230 nan 0.000 0.438 56 W N 4.131 125.578 121.300 0.245 0.000 3.423 56 W HA 0.212 4.873 4.660 0.001 0.000 0.330 56 W C -0.335 176.296 176.519 0.186 0.000 1.102 56 W CA -0.441 56.995 57.345 0.152 0.000 1.261 56 W CB 0.703 30.132 29.460 -0.051 0.000 1.283 56 W HN 0.756 nan 8.180 nan 0.000 0.447 57 H N 3.215 122.181 119.070 -0.174 0.000 2.655 57 H HA -0.219 4.337 4.556 0.000 0.000 0.313 57 H C 1.372 176.697 175.328 -0.005 0.000 1.141 57 H CA 1.312 57.286 56.048 -0.122 0.000 1.138 57 H CB -1.126 28.571 29.762 -0.107 0.000 1.446 57 H HN 0.956 nan 8.280 nan 0.000 0.415 58 G N -1.721 107.127 108.800 0.080 0.000 2.213 58 G HA2 -0.174 3.787 3.960 0.000 0.000 0.236 58 G HA3 -0.174 3.787 3.960 0.000 0.000 0.236 58 G C 0.275 175.246 174.900 0.119 0.000 0.991 58 G CA 0.057 45.114 45.100 -0.071 0.000 0.629 58 G HN 1.055 nan 8.290 nan 0.000 0.517 59 A N -1.094 121.857 122.820 0.218 0.000 2.322 59 A HA 0.755 5.075 4.320 0.000 0.000 0.327 59 A C 0.240 177.946 177.584 0.204 0.000 1.134 59 A CA 0.171 52.330 52.037 0.205 0.000 0.831 59 A CB 1.632 20.730 19.000 0.163 0.000 1.288 59 A HN 1.643 nan 8.150 nan 0.000 0.472 60 c N 1.382 120.036 118.600 0.089 0.000 2.264 60 c HA 0.542 5.112 4.570 0.000 0.000 0.322 60 c C 1.252 175.351 174.090 0.014 0.000 1.210 60 c CA -0.627 55.708 56.329 0.010 0.000 1.539 60 c CB -0.754 41.671 42.510 -0.141 0.000 2.167 60 c HN 0.927 nan 8.230 nan 0.000 0.463 61 R N 3.177 123.704 120.500 0.044 0.000 2.275 61 R HA 0.308 4.648 4.340 0.000 0.000 0.199 61 R C 0.963 177.256 176.300 -0.013 0.000 0.989 61 R CA 0.686 56.792 56.100 0.010 0.000 1.016 61 R CB 0.253 30.553 30.300 -0.000 0.000 0.918 61 R HN 0.913 nan 8.270 nan 0.000 0.473 62 G N -0.675 108.116 108.800 -0.016 0.000 2.384 62 G HA2 0.480 4.440 3.960 0.000 0.000 0.300 62 G HA3 0.480 4.440 3.960 0.000 0.000 0.300 62 G C -1.951 172.935 174.900 -0.024 0.000 1.582 62 G CA -0.277 44.809 45.100 -0.023 0.000 0.875 62 G HN 0.165 nan 8.290 nan 0.000 0.628 63 A N 0.463 123.269 122.820 -0.023 0.000 2.569 63 A HA 1.072 5.392 4.320 0.000 0.000 0.290 63 A C -0.629 176.965 177.584 0.018 0.000 1.136 63 A CA -0.219 51.812 52.037 -0.009 0.000 0.710 63 A CB 2.197 21.174 19.000 -0.038 0.000 1.303 63 A HN 1.857 nan 8.150 nan 0.000 0.413 64 K N -0.379 120.047 120.400 0.043 0.000 2.589 64 K HA 0.682 5.002 4.320 0.000 0.000 0.265 64 K C -1.007 175.635 176.600 0.070 0.000 0.935 64 K CA -0.368 55.949 56.287 0.051 0.000 0.850 64 K CB 1.517 34.040 32.500 0.038 0.000 1.372 64 K HN 1.455 nan 8.250 nan 0.000 0.420 65 A N 2.186 125.052 122.820 0.076 0.000 2.290 65 A HA 0.658 4.979 4.320 0.000 0.000 0.310 65 A C -0.689 176.929 177.584 0.057 0.000 1.202 65 A CA -0.674 51.412 52.037 0.081 0.000 0.837 65 A CB 1.017 20.078 19.000 0.102 0.000 1.139 65 A HN 0.413 nan 8.150 nan 0.000 0.509 66 V N 2.455 122.393 119.914 0.039 0.000 2.656 66 V HA 0.331 4.451 4.120 0.000 0.000 0.307 66 V C 0.086 176.185 176.094 0.008 0.000 1.051 66 V CA -0.696 61.621 62.300 0.028 0.000 0.893 66 V CB 1.728 33.567 31.823 0.026 0.000 0.999 66 V HN 1.034 nan 8.190 nan 0.000 0.426 67 E N 2.913 123.127 120.200 0.023 0.000 2.313 67 E HA 0.530 4.880 4.350 0.000 0.000 0.276 67 E C 0.612 177.219 176.600 0.012 0.000 1.031 67 E CA 0.852 57.266 56.400 0.024 0.000 0.857 67 E CB 1.105 30.836 29.700 0.052 0.000 1.040 67 E HN 1.126 nan 8.360 nan 0.000 0.408 68 G N 3.643 112.443 108.800 -0.001 0.000 2.542 68 G HA2 -0.231 3.729 3.960 0.000 0.000 0.235 68 G HA3 -0.231 3.729 3.960 0.000 0.000 0.235 68 G C -0.672 174.224 174.900 -0.006 0.000 1.286 68 G CA -0.343 44.758 45.100 0.001 0.000 0.904 68 G HN 0.612 nan 8.290 nan 0.000 0.577 69 E N 0.813 121.016 120.200 0.005 0.000 2.392 69 E HA 0.537 4.887 4.350 0.000 0.000 0.264 69 E C 0.636 177.246 176.600 0.016 0.000 1.024 69 E CA 0.703 57.109 56.400 0.010 0.000 0.903 69 E CB 1.236 30.944 29.700 0.014 0.000 0.963 69 E HN 1.292 nan 8.360 nan 0.000 0.432 70 A N 2.962 125.797 122.820 0.024 0.000 2.374 70 A HA 0.530 4.851 4.320 0.000 0.000 0.317 70 A C -0.697 176.912 177.584 0.043 0.000 1.094 70 A CA -0.787 51.270 52.037 0.033 0.000 0.765 70 A CB 0.976 19.999 19.000 0.038 0.000 1.268 70 A HN 0.425 nan 8.150 nan 0.000 0.438 71 E N 0.184 120.410 120.200 0.043 0.000 2.216 71 E HA 0.739 5.089 4.350 0.000 0.000 0.279 71 E C -0.133 176.505 176.600 0.063 0.000 0.997 71 E CA 0.198 56.625 56.400 0.044 0.000 0.817 71 E CB 1.785 31.504 29.700 0.032 0.000 1.096 71 E HN 1.087 nan 8.360 nan 0.000 0.393 72 A N 2.069 124.931 122.820 0.069 0.000 2.566 72 A HA 0.341 4.661 4.320 0.000 0.000 0.290 72 A C -0.301 177.329 177.584 0.076 0.000 1.071 72 A CA -0.698 51.401 52.037 0.104 0.000 0.658 72 A CB 0.841 19.935 19.000 0.155 0.000 1.285 72 A HN 0.503 nan 8.150 nan 0.000 0.427 73 D N -0.444 120.019 120.400 0.105 0.000 2.144 73 D HA 0.068 4.708 4.640 0.000 0.000 0.200 73 D C -0.366 175.771 176.300 -0.271 0.000 0.978 73 D CA 1.972 55.938 54.000 -0.057 0.000 0.833 73 D CB 0.003 40.827 40.800 0.040 0.000 0.961 73 D HN 0.359 nan 8.370 nan 0.000 0.470 74 F N -0.214 119.833 119.950 0.163 0.000 2.540 74 F HA 0.379 4.906 4.527 -0.000 0.000 0.317 74 F C -0.226 175.667 175.800 0.156 0.000 1.104 74 F CA -0.949 57.157 58.000 0.177 0.000 0.913 74 F CB 2.294 41.450 39.000 0.261 0.000 1.170 74 F HN -0.446 nan 8.300 nan 0.000 0.450 75 V N 4.881 124.968 119.914 0.287 0.000 2.525 75 V HA 0.471 4.591 4.120 0.000 0.000 0.299 75 V C -0.424 175.813 176.094 0.238 0.000 1.034 75 V CA -0.676 61.759 62.300 0.225 0.000 0.863 75 V CB 1.942 33.851 31.823 0.144 0.000 0.999 75 V HN 0.559 nan 8.190 nan 0.000 0.423 76 I N 4.315 125.055 120.570 0.282 0.000 2.382 76 I HA 0.500 4.670 4.170 0.000 0.000 0.286 76 I C -0.037 176.312 176.117 0.387 0.000 1.002 76 I CA -0.272 61.213 61.300 0.308 0.000 1.135 76 I CB 1.728 39.959 38.000 0.385 0.000 1.288 76 I HN 0.677 nan 8.210 nan 0.000 0.448 77 E N 6.041 126.382 120.200 0.235 0.000 2.221 77 E HA 0.861 5.211 4.350 0.000 0.000 0.268 77 E C -1.412 175.225 176.600 0.061 0.000 0.933 77 E CA -0.607 55.922 56.400 0.216 0.000 0.809 77 E CB 2.369 32.138 29.700 0.115 0.000 1.190 77 E HN 0.743 nan 8.360 nan 0.000 0.406 78 A N 3.231 126.085 122.820 0.058 0.000 2.566 78 A HA 0.360 4.681 4.320 0.000 0.000 0.290 78 A C -1.609 175.926 177.584 -0.083 0.000 1.071 78 A CA -0.867 51.047 52.037 -0.205 0.000 0.658 78 A CB 1.114 19.643 19.000 -0.784 0.000 1.285 78 A HN 0.670 nan 8.150 nan 0.000 0.427 79 D N 0.270 120.603 120.400 -0.112 0.000 2.372 79 D HA 0.311 4.952 4.640 0.000 0.000 0.243 79 D C 1.492 177.793 176.300 0.001 0.000 1.121 79 D CA -0.243 53.732 54.000 -0.042 0.000 0.898 79 D CB 0.949 41.722 40.800 -0.045 0.000 1.202 79 D HN 0.491 nan 8.370 nan 0.000 0.428 80 L N 3.098 124.341 121.223 0.033 0.000 2.013 80 L HA -0.233 4.107 4.340 0.000 0.000 0.212 80 L C 1.932 178.866 176.870 0.108 0.000 1.073 80 L CA 2.317 57.201 54.840 0.073 0.000 0.753 80 L CB -0.897 41.208 42.059 0.076 0.000 0.890 80 L HN 0.506 nan 8.230 nan 0.000 0.432 81 A N -1.755 121.097 122.820 0.053 0.000 1.917 81 A HA -0.245 4.075 4.320 0.000 0.000 0.219 81 A C 2.265 179.865 177.584 0.027 0.000 1.182 81 A CA 2.469 54.530 52.037 0.040 0.000 0.633 81 A CB -1.258 17.750 19.000 0.013 0.000 0.819 81 A HN 0.562 nan 8.150 nan 0.000 0.448 82 T N -1.674 112.862 114.554 -0.030 0.000 2.737 82 T HA -0.198 4.152 4.350 0.000 0.000 0.265 82 T C 1.542 176.203 174.700 -0.065 0.000 1.038 82 T CA 1.419 63.453 62.100 -0.111 0.000 1.144 82 T CB -0.378 68.338 68.868 -0.253 0.000 0.866 82 T HN 0.717 nan 8.240 nan 0.000 0.434 83 W N 1.720 123.033 121.300 0.021 0.000 2.363 83 W HA -0.108 4.553 4.660 0.001 0.000 0.296 83 W C 2.747 179.302 176.519 0.060 0.000 1.212 83 W CA 0.485 57.876 57.345 0.077 0.000 1.260 83 W CB -0.219 29.348 29.460 0.180 0.000 1.131 83 W HN 0.346 nan 8.180 nan 0.000 0.530 84 Q N 0.166 120.132 119.800 0.276 0.000 2.084 84 Q HA -0.235 4.106 4.340 0.000 0.000 0.202 84 Q C 1.870 177.932 176.000 0.103 0.000 0.978 84 Q CA 1.780 57.676 55.803 0.155 0.000 0.844 84 Q CB -0.346 28.457 28.738 0.108 0.000 0.898 84 Q HN 0.415 nan 8.270 nan 0.000 0.426 85 E N -0.181 120.067 120.200 0.079 0.000 2.051 85 E HA -0.163 4.187 4.350 0.000 0.000 0.192 85 E C 2.079 178.713 176.600 0.057 0.000 0.991 85 E CA 1.361 57.789 56.400 0.046 0.000 0.799 85 E CB 0.039 29.747 29.700 0.013 0.000 0.748 85 E HN 0.092 nan 8.360 nan 0.000 0.449 86 V N 1.217 121.179 119.914 0.079 0.000 2.270 86 V HA -0.228 3.893 4.120 0.000 0.000 0.245 86 V C 2.124 178.296 176.094 0.131 0.000 1.043 86 V CA 1.483 63.843 62.300 0.100 0.000 1.014 86 V CB -0.404 31.492 31.823 0.121 0.000 0.645 86 V HN 0.290 nan 8.190 nan 0.000 0.447 87 L N -0.300 121.024 121.223 0.169 0.000 2.622 87 L HA -0.038 4.302 4.340 0.000 0.000 0.233 87 L C 1.762 178.666 176.870 0.056 0.000 1.156 87 L CA 1.003 55.898 54.840 0.093 0.000 0.866 87 L CB -0.425 41.633 42.059 -0.002 0.000 0.980 87 L HN 0.432 nan 8.230 nan 0.000 0.448 88 E N -0.610 119.626 120.200 0.059 0.000 2.583 88 E HA 0.161 4.511 4.350 0.000 0.000 0.213 88 E C 1.265 177.889 176.600 0.039 0.000 0.989 88 E CA 0.378 56.803 56.400 0.043 0.000 0.991 88 E CB 0.842 30.565 29.700 0.038 0.000 1.040 88 E HN 0.366 nan 8.360 nan 0.000 0.481 89 G N 2.012 110.838 108.800 0.044 0.000 2.162 89 G HA2 -0.367 3.594 3.960 0.000 0.000 0.260 89 G HA3 -0.367 3.594 3.960 0.000 0.000 0.260 89 G C 0.970 175.886 174.900 0.027 0.000 0.976 89 G CA 0.476 45.598 45.100 0.036 0.000 0.655 89 G HN 0.248 nan 8.290 nan 0.000 0.533 90 R N -1.214 119.301 120.500 0.026 0.000 2.276 90 R HA 0.385 4.725 4.340 0.000 0.000 0.196 90 R C 0.410 176.716 176.300 0.010 0.000 0.961 90 R CA 0.570 56.680 56.100 0.017 0.000 1.024 90 R CB 0.283 30.593 30.300 0.016 0.000 0.940 90 R HN 0.405 nan 8.270 nan 0.000 0.480 91 L N 0.640 121.870 121.223 0.011 0.000 2.439 91 L HA 0.267 4.607 4.340 0.000 0.000 0.270 91 L C -0.876 175.997 176.870 0.004 0.000 0.972 91 L CA -0.680 54.159 54.840 -0.001 0.000 0.836 91 L CB 1.881 43.929 42.059 -0.019 0.000 1.255 91 L HN -0.180 nan 8.230 nan 0.000 0.404 92 E N 6.820 127.022 120.200 0.002 0.000 2.324 92 E HA 0.164 4.514 4.350 0.000 0.000 0.271 92 E C -1.929 174.673 176.600 0.003 0.000 1.028 92 E CA -1.445 54.961 56.400 0.009 0.000 0.890 92 E CB 1.428 31.133 29.700 0.007 0.000 1.004 92 E HN 0.504 nan 8.360 nan 0.000 0.431 93 P HA -0.155 nan 4.420 nan 0.000 0.216 93 P C 1.603 178.908 177.300 0.007 0.000 1.153 93 P CA 1.018 64.127 63.100 0.014 0.000 0.848 93 P CB 0.228 31.960 31.700 0.054 0.000 0.787 94 L N -0.382 120.850 121.223 0.016 0.000 2.017 94 L HA -0.127 4.213 4.340 0.000 0.000 0.208 94 L C 2.740 179.613 176.870 0.006 0.000 1.073 94 L CA 1.681 56.531 54.840 0.016 0.000 0.745 94 L CB -1.228 40.843 42.059 0.020 0.000 0.894 94 L HN -0.003 nan 8.230 nan 0.000 0.432 95 S N -0.215 115.485 115.700 -0.000 0.000 2.383 95 S HA -0.100 4.370 4.470 0.000 0.000 0.227 95 S C 2.169 176.757 174.600 -0.020 0.000 1.026 95 S CA 1.070 59.265 58.200 -0.007 0.000 0.981 95 S CB -0.170 63.026 63.200 -0.007 0.000 0.818 95 S HN 0.478 nan 8.310 nan 0.000 0.472 96 A N 0.926 123.726 122.820 -0.033 0.000 1.933 96 A HA 0.073 4.393 4.320 0.000 0.000 0.218 96 A C 1.152 178.698 177.584 -0.064 0.000 1.175 96 A CA 0.755 52.754 52.037 -0.063 0.000 0.628 96 A CB -0.479 18.463 19.000 -0.097 0.000 0.814 96 A HN 0.403 nan 8.150 nan 0.000 0.444 100 G N 1.579 110.361 108.800 -0.031 0.000 2.175 100 G HA2 -0.298 3.662 3.960 0.000 0.000 0.244 100 G HA3 -0.298 3.662 3.960 0.000 0.000 0.244 100 G C 0.734 175.595 174.900 -0.065 0.000 0.982 100 G CA 0.423 45.501 45.100 -0.036 0.000 0.641 100 G HN 0.131 nan 8.290 nan 0.000 0.527 101 L N -0.491 120.681 121.223 -0.086 0.000 2.083 101 L HA 0.163 4.504 4.340 0.000 0.000 0.209 101 L C 1.501 178.250 176.870 -0.200 0.000 1.083 101 L CA 1.046 55.811 54.840 -0.126 0.000 0.752 101 L CB -0.164 41.820 42.059 -0.124 0.000 0.899 101 L HN 0.254 nan 8.230 nan 0.000 0.433 102 L N 0.529 121.629 121.223 -0.205 0.000 2.265 102 L HA 0.263 4.603 4.340 0.000 0.000 0.289 102 L C -0.006 176.796 176.870 -0.114 0.000 1.033 102 L CA -0.175 54.501 54.840 -0.273 0.000 0.814 102 L CB 1.506 43.389 42.059 -0.294 0.000 1.203 102 L HN 0.056 nan 8.230 nan 0.000 0.423 103 E N 3.837 123.993 120.200 -0.072 0.000 2.134 103 E HA 0.229 4.579 4.350 0.000 0.000 0.278 103 E C -1.014 175.618 176.600 0.053 0.000 0.959 103 E CA -0.970 55.427 56.400 -0.005 0.000 0.783 103 E CB 1.576 31.272 29.700 -0.007 0.000 1.095 103 E HN 0.379 nan 8.360 nan 0.000 0.399 104 L N 6.240 127.506 121.223 0.072 0.000 2.433 104 L HA 0.142 4.483 4.340 0.000 0.000 0.284 104 L C 0.650 177.580 176.870 0.100 0.000 1.120 104 L CA 0.257 55.169 54.840 0.120 0.000 0.879 104 L CB 0.319 42.461 42.059 0.139 0.000 1.232 104 L HN 0.551 nan 8.230 nan 0.000 0.454 105 K N 3.246 123.709 120.400 0.105 0.000 2.243 105 K HA 0.073 4.393 4.320 0.000 0.000 0.201 105 K C 0.262 176.900 176.600 0.064 0.000 1.051 105 K CA 0.600 56.933 56.287 0.076 0.000 0.970 105 K CB 0.153 32.698 32.500 0.075 0.000 0.755 105 K HN 0.507 nan 8.250 nan 0.000 0.465 106 K N -0.597 119.851 120.400 0.081 0.000 2.513 106 K HA 0.411 4.731 4.320 0.000 0.000 0.251 106 K C -0.917 175.688 176.600 0.009 0.000 0.939 106 K CA -0.087 56.215 56.287 0.024 0.000 0.793 106 K CB 1.826 34.328 32.500 0.003 0.000 1.241 106 K HN 0.196 nan 8.250 nan 0.000 0.431 107 G N 1.188 109.940 108.800 -0.080 0.000 2.555 107 G HA2 -0.057 3.903 3.960 0.000 0.000 0.686 107 G HA3 -0.057 3.903 3.960 0.000 0.000 0.686 107 G C -0.843 174.119 174.900 0.104 0.000 1.275 107 G CA -0.465 44.553 45.100 -0.137 0.000 0.871 107 G HN 0.785 nan 8.290 nan 0.000 0.603 108 T N -1.515 113.155 114.554 0.193 0.000 2.908 108 T HA 0.703 5.053 4.350 0.000 0.000 0.290 108 T C 1.710 176.554 174.700 0.240 0.000 1.034 108 T CA -0.190 62.017 62.100 0.179 0.000 1.010 108 T CB 1.727 70.665 68.868 0.117 0.000 1.068 108 T HN 0.778 nan 8.240 nan 0.000 0.481 109 I N 1.430 122.101 120.570 0.168 0.000 2.208 109 I HA -0.138 4.032 4.170 0.000 0.000 0.245 109 I C 3.015 179.220 176.117 0.147 0.000 1.097 109 I CA 1.636 63.026 61.300 0.150 0.000 1.363 109 I CB -0.730 37.330 38.000 0.099 0.000 1.051 109 I HN 0.895 nan 8.210 nan 0.000 0.413 110 A N 0.829 123.724 122.820 0.125 0.000 1.917 110 A HA -0.221 4.100 4.320 0.000 0.000 0.219 110 A C 2.502 180.172 177.584 0.144 0.000 1.182 110 A CA 2.150 54.250 52.037 0.106 0.000 0.633 110 A CB -0.778 18.271 19.000 0.081 0.000 0.819 110 A HN 0.466 nan 8.150 nan 0.000 0.448 111 A N -1.551 121.396 122.820 0.213 0.000 2.016 111 A HA 0.208 4.528 4.320 0.000 0.000 0.217 111 A C 2.021 179.825 177.584 0.366 0.000 1.162 111 A CA 1.445 53.657 52.037 0.293 0.000 0.662 111 A CB -0.310 18.918 19.000 0.380 0.000 0.812 111 A HN 0.527 nan 8.150 nan 0.000 0.450 112 L N -1.057 120.363 121.223 0.329 0.000 2.298 112 L HA 0.282 4.622 4.340 0.000 0.000 0.209 112 L C 2.594 179.609 176.870 0.242 0.000 1.084 112 L CA 1.368 56.381 54.840 0.288 0.000 0.816 112 L CB -0.554 41.621 42.059 0.194 0.000 0.967 112 L HN 0.303 nan 8.230 nan 0.000 0.460 113 A N 0.780 123.694 122.820 0.157 0.000 1.903 113 A HA -0.191 4.130 4.320 0.000 0.000 0.219 113 A C 0.021 177.623 177.584 0.030 0.000 1.191 113 A CA 2.304 54.391 52.037 0.084 0.000 0.638 113 A CB -2.130 16.904 19.000 0.057 0.000 0.823 113 A HN 0.426 nan 8.150 nan 0.000 0.451 114 P HA -0.106 nan 4.420 nan 0.000 0.225 114 P C 0.016 177.097 177.300 -0.365 0.000 1.148 114 P CA 0.922 63.877 63.100 -0.241 0.000 0.779 114 P CB -0.132 31.340 31.700 -0.379 0.000 0.780 115 Y N -1.916 118.422 120.300 0.063 0.000 2.708 115 Y HA 0.430 4.980 4.550 0.000 0.000 0.287 115 Y C 1.970 177.869 175.900 -0.001 0.000 1.145 115 Y CA -0.426 57.705 58.100 0.052 0.000 1.249 115 Y CB -0.629 37.919 38.460 0.145 0.000 1.152 115 Y HN -0.101 nan 8.280 nan 0.000 0.532 116 A N 0.141 123.012 122.820 0.086 0.000 1.948 116 A HA -0.303 4.017 4.320 0.000 0.000 0.220 116 A C 2.192 179.804 177.584 0.047 0.000 1.177 116 A CA 2.115 54.185 52.037 0.056 0.000 0.636 116 A CB -0.365 18.653 19.000 0.030 0.000 0.815 116 A HN 0.579 nan 8.150 nan 0.000 0.449 117 Q N -0.815 119.009 119.800 0.039 0.000 2.119 117 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 117 Q C 2.205 178.235 176.000 0.050 0.000 0.972 117 Q CA 1.342 57.165 55.803 0.034 0.000 0.847 117 Q CB -0.318 28.428 28.738 0.014 0.000 0.903 117 Q HN 0.629 nan 8.270 nan 0.000 0.433 118 A N 0.676 123.531 122.820 0.059 0.000 1.933 118 A HA -0.124 4.196 4.320 0.000 0.000 0.218 118 A C 2.243 179.871 177.584 0.074 0.000 1.175 118 A CA 1.612 53.679 52.037 0.050 0.000 0.628 118 A CB -0.873 18.117 19.000 -0.017 0.000 0.814 118 A HN 0.538 nan 8.150 nan 0.000 0.444 119 A N -0.653 122.179 122.820 0.019 0.000 1.877 119 A HA -0.213 4.107 4.320 0.000 0.000 0.216 119 A C 2.120 179.736 177.584 0.053 0.000 1.186 119 A CA 1.667 53.708 52.037 0.007 0.000 0.620 119 A CB -0.609 18.396 19.000 0.009 0.000 0.822 119 A HN 0.642 nan 8.150 nan 0.000 0.443 120 Q N -0.742 119.093 119.800 0.058 0.000 2.096 120 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 120 Q C 1.987 178.033 176.000 0.077 0.000 0.982 120 Q CA 1.455 57.294 55.803 0.061 0.000 0.850 120 Q CB -0.146 28.621 28.738 0.048 0.000 0.901 120 Q HN 0.579 nan 8.270 nan 0.000 0.422 121 E N 0.665 120.927 120.200 0.103 0.000 2.106 121 E HA -0.111 4.240 4.350 0.000 0.000 0.192 121 E C 2.116 178.782 176.600 0.111 0.000 0.984 121 E CA 0.642 57.125 56.400 0.138 0.000 0.806 121 E CB -0.159 29.676 29.700 0.226 0.000 0.750 121 E HN 0.370 nan 8.360 nan 0.000 0.458 122 L N 0.411 121.682 121.223 0.081 0.000 2.013 122 L HA -0.210 4.130 4.340 0.000 0.000 0.212 122 L C 2.512 179.448 176.870 0.110 0.000 1.073 122 L CA 1.019 55.841 54.840 -0.030 0.000 0.753 122 L CB -0.455 41.573 42.059 -0.051 0.000 0.890 122 L HN 0.015 nan 8.230 nan 0.000 0.432 123 V N -0.437 119.540 119.914 0.104 0.000 2.358 123 V HA -0.260 3.861 4.120 0.000 0.000 0.246 123 V C 2.419 178.561 176.094 0.081 0.000 1.047 123 V CA 1.633 63.998 62.300 0.109 0.000 1.035 123 V CB -0.461 31.429 31.823 0.113 0.000 0.658 123 V HN 0.405 nan 8.190 nan 0.000 0.452 124 K N -0.259 120.184 120.400 0.072 0.000 2.097 124 K HA -0.135 4.185 4.320 0.000 0.000 0.206 124 K C 2.060 178.692 176.600 0.053 0.000 1.049 124 K CA 1.365 57.687 56.287 0.058 0.000 0.933 124 K CB -0.360 32.173 32.500 0.056 0.000 0.717 124 K HN 0.323 nan 8.250 nan 0.000 0.442 125 V N 1.255 121.209 119.914 0.066 0.000 2.358 125 V HA -0.227 3.893 4.120 0.000 0.000 0.246 125 V C 2.326 178.453 176.094 0.055 0.000 1.047 125 V CA 1.911 64.250 62.300 0.065 0.000 1.035 125 V CB -0.588 31.267 31.823 0.053 0.000 0.658 125 V HN 0.347 nan 8.190 nan 0.000 0.452 126 A N 0.214 123.056 122.820 0.037 0.000 1.908 126 A HA -0.270 4.050 4.320 0.000 0.000 0.218 126 A C 2.331 179.897 177.584 -0.031 0.000 1.181 126 A CA 2.017 53.918 52.037 -0.227 0.000 0.627 126 A CB -0.534 18.315 19.000 -0.251 0.000 0.818 126 A HN 0.529 nan 8.150 nan 0.000 0.445 127 R N -0.351 120.159 120.500 0.018 0.000 2.159 127 R HA -0.085 4.255 4.340 0.000 0.000 0.237 127 R C 1.108 177.426 176.300 0.030 0.000 1.131 127 R CA 1.263 57.386 56.100 0.038 0.000 0.982 127 R CB -0.110 30.213 30.300 0.038 0.000 0.868 127 R HN 0.465 nan 8.270 nan 0.000 0.453 128 E N 0.303 120.509 120.200 0.009 0.000 2.479 128 E HA 0.048 4.398 4.350 0.000 0.000 0.193 128 E C -0.073 176.512 176.600 -0.024 0.000 1.049 128 E CA 0.120 56.520 56.400 0.000 0.000 0.870 128 E CB 0.404 30.104 29.700 -0.000 0.000 0.944 128 E HN 0.029 nan 8.360 nan 0.000 0.492 129 V N 2.003 121.886 119.914 -0.051 0.000 2.614 129 V HA 0.237 4.357 4.120 0.000 0.000 0.291 129 V C 0.946 177.032 176.094 -0.013 0.000 1.049 129 V CA -0.430 61.795 62.300 -0.125 0.000 1.038 129 V CB 1.035 32.611 31.823 -0.412 0.000 0.980 129 V HN 0.161 nan 8.190 nan 0.000 0.481 130 A N 0.000 122.803 122.820 -0.028 0.000 2.254 130 A HA 0.000 4.320 4.320 0.000 0.000 0.244 130 A CA 0.000 52.052 52.037 0.025 0.000 0.836 130 A CB 0.000 19.003 19.000 0.005 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486