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 3huw_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 0.000 176.731 176.600 0.219 0.000 1.382 2 E CA 0.000 56.528 56.400 0.213 0.000 0.976 2 E CB 0.000 29.795 29.700 0.158 0.000 0.812 3 Q N 0.971 120.927 119.800 0.259 0.000 2.374 3 Q HA 0.304 4.644 4.340 -0.000 0.000 0.250 3 Q C -1.873 174.341 176.000 0.357 0.000 0.918 3 Q CA -0.528 55.433 55.803 0.262 0.000 0.778 3 Q CB 1.661 30.465 28.738 0.111 0.000 1.328 3 Q HN 0.103 nan 8.270 nan 0.000 0.445 4 Y N 1.109 121.338 120.300 -0.118 0.000 2.335 4 Y HA 0.602 5.152 4.550 -0.000 0.000 0.323 4 Y C -0.343 175.718 175.900 0.267 0.000 1.224 4 Y CA -1.218 56.862 58.100 -0.034 0.000 1.241 4 Y CB 0.754 39.016 38.460 -0.330 0.000 1.235 4 Y HN 0.520 nan 8.280 nan 0.000 0.492 5 Y N -0.433 120.055 120.300 0.313 0.000 2.474 5 Y HA 0.626 5.176 4.550 -0.000 0.000 0.326 5 Y C -0.984 175.018 175.900 0.170 0.000 1.160 5 Y CA -1.359 56.891 58.100 0.251 0.000 1.056 5 Y CB 2.041 40.687 38.460 0.311 0.000 1.330 5 Y HN 0.718 nan 8.280 nan 0.000 0.447 6 G N 3.701 112.373 108.800 -0.212 0.000 2.564 6 G HA2 0.439 4.399 3.960 -0.000 0.000 0.282 6 G HA3 0.439 4.399 3.960 -0.000 0.000 0.282 6 G C -0.988 173.671 174.900 -0.401 0.000 1.469 6 G CA -0.555 44.475 45.100 -0.118 0.000 1.185 6 G HN 0.664 nan 8.290 nan 0.000 0.585 7 T N 0.653 115.003 114.554 -0.340 0.000 2.788 7 T HA 0.460 4.810 4.350 -0.000 0.000 0.333 7 T C 0.916 175.527 174.700 -0.148 0.000 1.090 7 T CA 0.634 62.576 62.100 -0.263 0.000 1.094 7 T CB 1.349 70.249 68.868 0.054 0.000 0.999 7 T HN 0.893 nan 8.240 nan 0.000 0.549 8 G N -0.098 108.629 108.800 -0.122 0.000 2.563 8 G HA2 0.655 4.615 3.960 -0.000 0.000 0.302 8 G HA3 0.655 4.615 3.960 -0.000 0.000 0.302 8 G C -1.293 173.587 174.900 -0.034 0.000 1.301 8 G CA -0.923 44.134 45.100 -0.073 0.000 0.965 8 G HN 0.707 nan 8.290 nan 0.000 0.480 9 R N 0.841 121.333 120.500 -0.013 0.000 2.542 9 R HA 0.427 4.767 4.340 -0.000 0.000 0.284 9 R C -1.221 175.081 176.300 0.003 0.000 1.167 9 R CA -0.684 55.416 56.100 -0.001 0.000 1.000 9 R CB 1.262 31.567 30.300 0.009 0.000 1.229 9 R HN 0.483 nan 8.270 nan 0.000 0.416 10 R N 4.118 124.620 120.500 0.004 0.000 2.734 10 R HA 0.129 4.469 4.340 -0.000 0.000 0.268 10 R C -1.421 174.881 176.300 0.003 0.000 1.785 10 R CA -0.537 55.565 56.100 0.003 0.000 1.461 10 R CB 1.156 31.457 30.300 0.000 0.000 1.308 10 R HN 0.797 nan 8.270 nan 0.000 0.586 11 K N 3.042 123.445 120.400 0.005 0.000 6.402 11 K HA -0.216 4.104 4.320 -0.000 0.000 0.650 11 K C 0.070 176.674 176.600 0.008 0.000 1.670 11 K CA 1.340 57.630 56.287 0.005 0.000 1.619 11 K CB -0.097 32.404 32.500 0.001 0.000 1.825 11 K HN 0.742 nan 8.250 nan 0.000 0.338 12 E N -1.802 118.405 120.200 0.010 0.000 4.570 12 E HA -0.303 4.047 4.350 -0.000 0.000 0.259 12 E C 0.106 176.716 176.600 0.018 0.000 0.782 12 E CA 2.164 58.572 56.400 0.014 0.000 1.422 12 E CB -1.864 27.844 29.700 0.013 0.000 1.734 12 E HN 0.960 nan 8.360 nan 0.000 0.390 13 A N 2.526 125.356 122.820 0.017 0.000 2.437 13 A HA 0.478 4.798 4.320 -0.000 0.000 0.303 13 A C 0.251 177.844 177.584 0.015 0.000 1.324 13 A CA -0.171 51.880 52.037 0.023 0.000 0.983 13 A CB 0.416 19.431 19.000 0.024 0.000 1.142 13 A HN 0.032 nan 8.150 nan 0.000 0.541 14 V N 2.265 122.188 119.914 0.014 0.000 2.398 14 V HA 0.711 4.831 4.120 -0.000 0.000 0.286 14 V C 0.450 176.534 176.094 -0.017 0.000 1.026 14 V CA -0.005 62.297 62.300 0.003 0.000 0.868 14 V CB 1.169 32.998 31.823 0.012 0.000 0.982 14 V HN 1.075 nan 8.190 nan 0.000 0.443 15 A N 5.614 128.406 122.820 -0.047 0.000 2.435 15 A HA 0.861 5.181 4.320 -0.000 0.000 0.304 15 A C -0.539 176.933 177.584 -0.188 0.000 1.064 15 A CA -0.884 51.092 52.037 -0.102 0.000 0.727 15 A CB 1.636 20.587 19.000 -0.082 0.000 1.284 15 A HN 0.757 nan 8.150 nan 0.000 0.415 16 R N 0.543 120.871 120.500 -0.288 0.000 2.532 16 R HA 0.619 4.959 4.340 -0.000 0.000 0.295 16 R C -1.377 174.520 176.300 -0.673 0.000 0.968 16 R CA -0.667 55.151 56.100 -0.470 0.000 0.916 16 R CB 2.042 32.116 30.300 -0.376 0.000 1.124 16 R HN 0.432 nan 8.270 nan 0.000 0.463 17 V N 4.418 123.859 119.914 -0.788 0.000 2.350 17 V HA 0.399 4.519 4.120 -0.000 0.000 0.285 17 V C -0.634 175.391 176.094 -0.115 0.000 1.014 17 V CA -0.571 61.430 62.300 -0.499 0.000 0.831 17 V CB 0.907 32.501 31.823 -0.382 0.000 1.000 17 V HN 0.627 nan 8.190 nan 0.000 0.433 18 F N 5.385 125.347 119.950 0.021 0.000 2.402 18 F HA 0.615 5.142 4.527 -0.000 0.000 0.355 18 F C -0.069 175.750 175.800 0.031 0.000 1.123 18 F CA -0.867 57.221 58.000 0.147 0.000 1.021 18 F CB 1.563 40.732 39.000 0.281 0.000 1.160 18 F HN 0.237 nan 8.300 nan 0.000 0.451 19 L N 4.291 125.595 121.223 0.135 0.000 2.325 19 L HA 0.695 5.035 4.340 -0.000 0.000 0.278 19 L C -0.688 176.080 176.870 -0.170 0.000 1.023 19 L CA -0.921 53.824 54.840 -0.159 0.000 0.811 19 L CB 1.901 43.586 42.059 -0.624 0.000 1.249 19 L HN 0.556 nan 8.230 nan 0.000 0.431 20 R N 2.281 122.750 120.500 -0.052 0.000 2.533 20 R HA 0.428 4.768 4.340 -0.000 0.000 0.288 20 R C -2.760 173.439 176.300 -0.169 0.000 1.039 20 R CA -1.706 54.359 56.100 -0.058 0.000 0.909 20 R CB 1.676 31.975 30.300 -0.003 0.000 1.195 20 R HN 0.215 nan 8.270 nan 0.000 0.438 21 P HA 0.357 nan 4.420 nan 0.000 0.271 21 P C -0.372 176.694 177.300 -0.389 0.000 1.226 21 P CA 0.253 62.917 63.100 -0.726 0.000 0.765 21 P CB 1.153 32.567 31.700 -0.476 0.000 0.835 22 G N 2.348 110.916 108.800 -0.387 0.000 2.351 22 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.353 22 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.353 22 G C 0.169 174.998 174.900 -0.117 0.000 1.358 22 G CA -0.154 44.830 45.100 -0.193 0.000 0.995 22 G HN 0.478 nan 8.290 nan 0.000 0.611 23 N N -0.892 117.765 118.700 -0.071 0.000 2.700 23 N HA -0.391 4.348 4.740 -0.000 0.000 0.159 23 N C 1.773 177.270 175.510 -0.022 0.000 0.208 23 N CA 3.864 56.892 53.050 -0.036 0.000 1.846 23 N CB -0.832 37.643 38.487 -0.020 0.000 1.187 23 N HN 2.400 nan 8.380 nan 0.000 0.424 24 G N 0.198 108.992 108.800 -0.011 0.000 2.699 24 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.198 24 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.198 24 G C -0.651 174.254 174.900 0.007 0.000 1.033 24 G CA 0.221 45.322 45.100 0.002 0.000 0.728 24 G HN 0.574 nan 8.290 nan 0.000 0.484 25 K N 1.973 122.385 120.400 0.020 0.000 2.320 25 K HA 0.408 4.728 4.320 -0.000 0.000 0.273 25 K C 0.056 176.679 176.600 0.039 0.000 1.146 25 K CA -0.045 56.266 56.287 0.040 0.000 1.144 25 K CB 1.006 33.529 32.500 0.039 0.000 0.878 25 K HN 0.154 nan 8.250 nan 0.000 0.458 26 V N 3.466 123.404 119.914 0.039 0.000 2.607 26 V HA 0.129 4.249 4.120 -0.000 0.000 0.289 26 V C 0.320 176.448 176.094 0.056 0.000 1.053 26 V CA -0.528 61.786 62.300 0.023 0.000 0.996 26 V CB 1.589 33.372 31.823 -0.067 0.000 0.995 26 V HN 0.787 nan 8.190 nan 0.000 0.476 27 T N 4.118 118.701 114.554 0.049 0.000 2.797 27 T HA 0.628 4.978 4.350 -0.000 0.000 0.279 27 T C -0.548 174.096 174.700 -0.092 0.000 0.991 27 T CA -0.337 61.782 62.100 0.032 0.000 0.979 27 T CB 1.450 70.401 68.868 0.138 0.000 0.943 27 T HN 0.458 nan 8.240 nan 0.000 0.444 28 V N 3.785 123.594 119.914 -0.174 0.000 2.531 28 V HA 0.428 4.548 4.120 -0.000 0.000 0.301 28 V C 0.236 176.056 176.094 -0.457 0.000 1.034 28 V CA -1.363 60.732 62.300 -0.342 0.000 0.865 28 V CB 1.490 33.113 31.823 -0.334 0.000 0.995 28 V HN 0.964 nan 8.190 nan 0.000 0.424 29 N N 3.598 122.017 118.700 -0.468 0.000 2.707 29 N HA -0.269 4.471 4.740 -0.000 0.000 0.253 29 N C 1.354 176.724 175.510 -0.233 0.000 0.998 29 N CA 1.587 54.408 53.050 -0.382 0.000 0.751 29 N CB -0.905 37.256 38.487 -0.543 0.000 0.920 29 N HN 1.646 nan 8.380 nan 0.000 0.539 30 G N -1.063 107.673 108.800 -0.108 0.000 2.458 30 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.237 30 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.237 30 G C 0.172 175.048 174.900 -0.040 0.000 1.113 30 G CA 0.886 45.981 45.100 -0.008 0.000 0.655 30 G HN 0.592 nan 8.290 nan 0.000 0.513 31 Q N 0.685 120.412 119.800 -0.122 0.000 2.407 31 Q HA 0.452 4.792 4.340 -0.000 0.000 0.214 31 Q C -0.439 175.520 176.000 -0.067 0.000 1.043 31 Q CA -0.237 55.509 55.803 -0.094 0.000 0.983 31 Q CB 0.480 29.143 28.738 -0.125 0.000 1.211 31 Q HN 0.348 nan 8.270 nan 0.000 0.564 32 D N 0.249 120.634 120.400 -0.025 0.000 2.177 32 D HA 0.001 4.641 4.640 -0.000 0.000 0.247 32 D C 0.418 176.738 176.300 0.033 0.000 1.063 32 D CA -0.254 53.760 54.000 0.024 0.000 0.867 32 D CB 0.802 41.624 40.800 0.036 0.000 1.168 32 D HN 0.566 nan 8.370 nan 0.000 0.445 33 F N 4.336 124.243 119.950 -0.073 0.000 2.244 33 F HA -0.236 4.290 4.527 -0.000 0.000 0.301 33 F C 0.362 176.176 175.800 0.023 0.000 1.050 33 F CA 1.319 59.283 58.000 -0.060 0.000 1.345 33 F CB -0.097 38.928 39.000 0.041 0.000 1.070 33 F HN 0.261 nan 8.300 nan 0.000 0.519 34 N N 0.593 119.239 118.700 -0.091 0.000 2.908 34 N HA 0.183 4.923 4.740 -0.000 0.000 0.316 34 N C 0.292 175.762 175.510 -0.067 0.000 1.619 34 N CA 0.124 53.089 53.050 -0.142 0.000 1.045 34 N CB 0.361 38.822 38.487 -0.043 0.000 1.357 34 N HN 0.546 nan 8.380 nan 0.000 0.501 35 E N -1.367 118.789 120.200 -0.072 0.000 2.058 35 E HA -0.034 4.316 4.350 -0.000 0.000 0.189 35 E C -0.169 176.435 176.600 0.006 0.000 0.942 35 E CA 0.144 56.529 56.400 -0.024 0.000 1.323 35 E CB -0.045 29.650 29.700 -0.009 0.000 3.151 35 E HN 0.252 nan 8.360 nan 0.000 0.878 36 Y N -0.431 119.718 120.300 -0.252 0.000 2.444 36 Y HA 0.423 4.973 4.550 -0.000 0.000 0.252 36 Y C -0.249 175.518 175.900 -0.222 0.000 1.091 36 Y CA 0.157 58.056 58.100 -0.335 0.000 1.276 36 Y CB 0.844 38.945 38.460 -0.598 0.000 1.170 36 Y HN -0.056 nan 8.280 nan 0.000 0.517 37 F N 1.996 121.827 119.950 -0.198 0.000 2.523 37 F HA 0.312 4.839 4.527 -0.000 0.000 0.322 37 F C -0.013 175.629 175.800 -0.263 0.000 1.361 37 F CA -0.959 56.851 58.000 -0.316 0.000 1.151 37 F CB 0.373 39.107 39.000 -0.443 0.000 1.391 37 F HN -0.263 nan 8.300 nan 0.000 0.566 38 Q N 1.110 120.903 119.800 -0.011 0.000 2.288 38 Q HA 0.218 4.558 4.340 -0.000 0.000 0.258 38 Q C 0.746 176.720 176.000 -0.045 0.000 0.957 38 Q CA -0.009 55.772 55.803 -0.038 0.000 0.919 38 Q CB 1.653 30.374 28.738 -0.028 0.000 1.185 38 Q HN 0.822 nan 8.270 nan 0.000 0.408 39 G N 3.814 112.584 108.800 -0.050 0.000 2.372 39 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.290 39 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.290 39 G C -0.323 174.541 174.900 -0.061 0.000 0.965 39 G CA 0.176 45.247 45.100 -0.049 0.000 1.263 39 G HN 0.508 nan 8.290 nan 0.000 0.498 40 L N 0.084 121.258 121.223 -0.082 0.000 2.529 40 L HA 0.233 4.573 4.340 -0.000 0.000 0.258 40 L C 1.347 178.151 176.870 -0.110 0.000 1.032 40 L CA -1.157 53.619 54.840 -0.107 0.000 0.899 40 L CB 1.559 43.525 42.059 -0.155 0.000 1.174 40 L HN 0.004 nan 8.230 nan 0.000 0.458 41 V N 0.711 120.580 119.914 -0.076 0.000 2.867 41 V HA -0.188 3.932 4.120 -0.000 0.000 0.260 41 V C 2.369 178.426 176.094 -0.061 0.000 1.099 41 V CA 1.769 64.036 62.300 -0.056 0.000 1.122 41 V CB -0.666 31.134 31.823 -0.037 0.000 0.708 41 V HN 0.779 nan 8.190 nan 0.000 0.490 42 R N 0.055 120.500 120.500 -0.092 0.000 2.173 42 R HA 0.071 4.411 4.340 -0.000 0.000 0.208 42 R C 2.287 178.498 176.300 -0.148 0.000 1.035 42 R CA 1.011 57.053 56.100 -0.098 0.000 1.004 42 R CB -0.159 30.078 30.300 -0.105 0.000 0.917 42 R HN 0.453 nan 8.270 nan 0.000 0.462 43 A N 1.171 123.852 122.820 -0.232 0.000 1.865 43 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 43 A C 1.698 179.201 177.584 -0.135 0.000 1.191 43 A CA 1.599 53.386 52.037 -0.416 0.000 0.623 43 A CB -0.868 17.822 19.000 -0.518 0.000 0.826 43 A HN 0.264 nan 8.150 nan 0.000 0.444 44 V N -2.917 116.988 119.914 -0.015 0.000 3.199 44 V HA 0.386 4.506 4.120 -0.000 0.000 0.327 44 V C 1.093 177.287 176.094 0.167 0.000 1.237 44 V CA 0.826 63.257 62.300 0.219 0.000 1.415 44 V CB -1.790 30.107 31.823 0.123 0.000 1.084 44 V HN 0.574 nan 8.190 nan 0.000 0.416 45 A N 0.797 123.683 122.820 0.111 0.000 1.995 45 A HA 0.607 4.927 4.320 -0.000 0.000 0.200 45 A C 2.286 179.895 177.584 0.041 0.000 1.566 45 A CA 0.861 52.933 52.037 0.057 0.000 0.895 45 A CB -0.640 18.369 19.000 0.014 0.000 1.046 45 A HN 1.051 nan 8.150 nan 0.000 0.523 46 A N 0.211 123.053 122.820 0.036 0.000 1.984 46 A HA -0.232 4.088 4.320 -0.000 0.000 0.224 46 A C 1.353 178.883 177.584 -0.090 0.000 1.256 46 A CA 2.171 54.207 52.037 -0.001 0.000 0.679 46 A CB -0.850 18.193 19.000 0.071 0.000 0.829 46 A HN 0.527 nan 8.150 nan 0.000 0.483 47 L N -0.444 120.698 121.223 -0.135 0.000 2.777 47 L HA 0.188 4.528 4.340 -0.000 0.000 0.244 47 L C 1.470 178.234 176.870 -0.177 0.000 1.235 47 L CA 0.743 55.456 54.840 -0.213 0.000 1.062 47 L CB -0.373 41.512 42.059 -0.290 0.000 1.340 47 L HN 0.264 nan 8.230 nan 0.000 0.439 48 E N 0.500 120.604 120.200 -0.159 0.000 2.340 48 E HA 0.050 4.400 4.350 -0.000 0.000 0.194 48 E C -0.728 175.553 176.600 -0.532 0.000 0.996 48 E CA 0.140 56.438 56.400 -0.170 0.000 0.869 48 E CB -0.432 29.304 29.700 0.060 0.000 0.835 48 E HN 0.272 nan 8.360 nan 0.000 0.493 49 P HA -0.054 nan 4.420 nan 0.000 0.237 49 P C 1.133 178.076 177.300 -0.595 0.000 1.178 49 P CA 0.653 63.102 63.100 -1.086 0.000 0.766 49 P CB 0.287 31.542 31.700 -0.742 0.000 0.876 50 L N -0.472 120.501 121.223 -0.418 0.000 2.071 50 L HA 0.007 4.347 4.340 -0.000 0.000 0.201 50 L C 2.762 179.501 176.870 -0.219 0.000 1.076 50 L CA 1.215 55.871 54.840 -0.305 0.000 0.755 50 L CB -0.676 41.236 42.059 -0.245 0.000 0.915 50 L HN -0.133 nan 8.230 nan 0.000 0.445 51 R N 0.308 120.712 120.500 -0.160 0.000 2.170 51 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 51 R C 2.270 178.533 176.300 -0.061 0.000 1.145 51 R CA 1.339 57.392 56.100 -0.079 0.000 0.984 51 R CB -0.596 29.684 30.300 -0.033 0.000 0.869 51 R HN 0.394 nan 8.270 nan 0.000 0.455 52 A N 0.019 122.771 122.820 -0.113 0.000 1.972 52 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 52 A C 2.046 179.615 177.584 -0.026 0.000 1.169 52 A CA 1.715 53.729 52.037 -0.038 0.000 0.635 52 A CB -0.500 18.444 19.000 -0.094 0.000 0.810 52 A HN 0.209 nan 8.150 nan 0.000 0.446 53 V N -4.152 115.673 119.914 -0.148 0.000 2.523 53 V HA 0.211 4.331 4.120 -0.000 0.000 0.226 53 V C 1.232 177.273 176.094 -0.089 0.000 1.107 53 V CA 1.386 63.553 62.300 -0.221 0.000 1.121 53 V CB -0.376 31.021 31.823 -0.710 0.000 0.753 53 V HN 0.383 nan 8.190 nan 0.000 0.497 54 D N -0.570 119.754 120.400 -0.126 0.000 2.203 54 D HA 0.210 4.850 4.640 -0.000 0.000 0.086 54 D C 1.002 177.296 176.300 -0.011 0.000 1.493 54 D CA 0.517 54.505 54.000 -0.020 0.000 1.159 54 D CB -0.006 40.823 40.800 0.049 0.000 2.735 54 D HN 0.659 nan 8.370 nan 0.000 0.214 55 A N 2.296 125.130 122.820 0.024 0.000 2.567 55 A HA -0.007 4.313 4.320 -0.000 0.000 0.263 55 A C 0.917 178.512 177.584 0.018 0.000 1.030 55 A CA 0.681 52.769 52.037 0.084 0.000 0.833 55 A CB -0.438 18.741 19.000 0.299 0.000 0.924 55 A HN 0.425 nan 8.150 nan 0.000 0.518 56 L N 2.558 123.792 121.223 0.017 0.000 2.653 56 L HA 0.398 4.738 4.340 -0.000 0.000 0.231 56 L C 1.269 178.139 176.870 0.001 0.000 1.153 56 L CA 0.818 55.655 54.840 -0.005 0.000 0.933 56 L CB 0.088 42.148 42.059 0.002 0.000 1.175 56 L HN 1.011 nan 8.230 nan 0.000 0.473 57 G N -3.476 105.340 108.800 0.027 0.000 4.362 57 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.220 57 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.220 57 G C 0.587 175.507 174.900 0.033 0.000 0.795 57 G CA 0.096 45.211 45.100 0.025 0.000 0.920 57 G HN 0.329 nan 8.290 nan 0.000 0.715 58 H N -0.426 118.681 119.070 0.062 0.000 2.566 58 H HA 0.543 5.099 4.556 -0.000 0.000 0.285 58 H C 0.349 175.371 175.328 -0.511 0.000 1.041 58 H CA 1.170 57.124 56.048 -0.158 0.000 1.207 58 H CB -0.348 nan 29.762 nan 0.000 1.353 58 H HN 0.379 nan 8.280 nan 0.000 0.604 59 F N -1.727 118.141 119.950 -0.136 0.000 2.631 59 F HA 0.326 4.853 4.527 -0.000 0.000 0.308 59 F C 0.185 175.906 175.800 -0.132 0.000 1.097 59 F CA -1.477 56.418 58.000 -0.175 0.000 0.952 59 F CB 2.010 40.847 39.000 -0.272 0.000 1.307 59 F HN 0.043 nan 8.300 nan 0.000 0.450 60 D N 1.244 121.683 120.400 0.065 0.000 2.216 60 D HA 0.169 4.809 4.640 -0.000 0.000 0.208 60 D C 0.509 176.835 176.300 0.043 0.000 0.960 60 D CA 1.403 55.427 54.000 0.039 0.000 0.861 60 D CB 0.159 40.979 40.800 0.034 0.000 0.985 60 D HN 0.698 nan 8.370 nan 0.000 0.493 61 A N 1.245 124.100 122.820 0.057 0.000 1.597 61 A HA -0.269 4.051 4.320 -0.000 0.000 0.206 61 A C -0.338 177.295 177.584 0.083 0.000 1.281 61 A CA 0.208 52.262 52.037 0.027 0.000 0.662 61 A CB -2.340 16.608 19.000 -0.088 0.000 1.153 61 A HN 0.393 nan 8.150 nan 0.000 0.200 62 Y N 3.314 123.647 120.300 0.056 0.000 2.393 62 Y HA 0.634 5.184 4.550 -0.000 0.000 0.338 62 Y C 0.218 176.078 175.900 -0.067 0.000 1.029 62 Y CA -0.427 57.712 58.100 0.065 0.000 1.239 62 Y CB 0.460 39.054 38.460 0.224 0.000 1.170 62 Y HN 0.556 nan 8.280 nan 0.000 0.515 63 I N 5.798 126.023 120.570 -0.576 0.000 2.498 63 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 63 I C -0.432 175.269 176.117 -0.694 0.000 1.032 63 I CA -0.836 60.090 61.300 -0.622 0.000 1.073 63 I CB 2.334 40.132 38.000 -0.336 0.000 1.251 63 I HN 0.537 nan 8.210 nan 0.000 0.426 64 T N 5.431 119.609 114.554 -0.627 0.000 2.841 64 T HA 0.688 5.038 4.350 -0.000 0.000 0.283 64 T C -1.513 173.024 174.700 -0.272 0.000 1.000 64 T CA -0.569 61.272 62.100 -0.432 0.000 0.977 64 T CB 1.640 70.301 68.868 -0.346 0.000 0.979 64 T HN 0.424 nan 8.240 nan 0.000 0.446 65 V N 6.604 126.414 119.914 -0.173 0.000 2.697 65 V HA 0.695 4.815 4.120 -0.000 0.000 0.300 65 V C -1.261 174.828 176.094 -0.009 0.000 1.115 65 V CA -0.646 61.615 62.300 -0.065 0.000 0.912 65 V CB 1.648 33.479 31.823 0.013 0.000 1.024 65 V HN 1.051 nan 8.190 nan 0.000 0.431 66 R N 4.480 124.980 120.500 0.000 0.000 2.902 66 R HA 0.938 5.278 4.340 -0.000 0.000 0.258 66 R C 0.296 176.616 176.300 0.033 0.000 1.071 66 R CA -0.337 55.776 56.100 0.021 0.000 1.024 66 R CB 1.677 31.982 30.300 0.008 0.000 1.184 66 R HN 1.603 nan 8.270 nan 0.000 0.492 67 G N -0.175 108.648 108.800 0.038 0.000 2.755 67 G HA2 0.242 4.202 3.960 -0.000 0.000 0.686 67 G HA3 0.242 4.202 3.960 -0.000 0.000 0.686 67 G C 0.307 175.231 174.900 0.039 0.000 1.427 67 G CA -0.223 44.897 45.100 0.033 0.000 0.873 67 G HN 1.179 nan 8.290 nan 0.000 0.580 68 G N -0.595 108.222 108.800 0.030 0.000 2.752 68 G HA2 0.485 4.445 3.960 -0.000 0.000 0.234 68 G HA3 0.485 4.445 3.960 -0.000 0.000 0.234 68 G C 1.035 175.952 174.900 0.029 0.000 1.367 68 G CA 0.736 45.851 45.100 0.025 0.000 0.879 68 G HN 2.620 nan 8.290 nan 0.000 0.563 69 G N -1.331 107.479 108.800 0.017 0.000 2.488 69 G HA2 0.585 4.545 3.960 -0.000 0.000 0.318 69 G HA3 0.585 4.545 3.960 -0.000 0.000 0.318 69 G C 0.914 175.818 174.900 0.007 0.000 1.188 69 G CA 0.460 45.566 45.100 0.010 0.000 0.944 69 G HN 0.803 nan 8.290 nan 0.000 0.495 70 K N -0.161 120.231 120.400 -0.012 0.000 2.015 70 K HA -0.206 4.114 4.320 -0.000 0.000 0.216 70 K C 2.865 179.422 176.600 -0.072 0.000 1.052 70 K CA 2.055 58.319 56.287 -0.038 0.000 0.937 70 K CB -0.341 32.100 32.500 -0.097 0.000 0.719 70 K HN 0.435 nan 8.250 nan 0.000 0.446 71 S N 0.020 115.661 115.700 -0.098 0.000 2.369 71 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 71 S C 2.136 176.688 174.600 -0.081 0.000 1.043 71 S CA 2.018 60.146 58.200 -0.120 0.000 1.074 71 S CB -0.866 62.279 63.200 -0.091 0.000 0.962 71 S HN 0.511 nan 8.310 nan 0.000 0.433 72 G N 0.477 109.252 108.800 -0.040 0.000 2.505 72 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 72 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 72 G C 1.478 176.377 174.900 -0.001 0.000 1.145 72 G CA 1.147 46.236 45.100 -0.018 0.000 0.761 72 G HN 0.682 nan 8.290 nan 0.000 0.571 73 Q N -0.170 119.645 119.800 0.025 0.000 2.050 73 Q HA 0.017 4.357 4.340 -0.000 0.000 0.202 73 Q C 2.369 178.413 176.000 0.073 0.000 0.980 73 Q CA 0.914 56.763 55.803 0.077 0.000 0.840 73 Q CB -0.234 28.605 28.738 0.167 0.000 0.898 73 Q HN 0.555 nan 8.270 nan 0.000 0.424 74 I N 1.120 121.691 120.570 0.000 0.000 3.387 74 I HA -0.187 3.983 4.170 -0.000 0.000 0.298 74 I C 1.167 177.250 176.117 -0.057 0.000 1.311 74 I CA 0.593 61.830 61.300 -0.106 0.000 1.318 74 I CB -0.183 37.568 38.000 -0.415 0.000 1.023 74 I HN 0.204 nan 8.210 nan 0.000 0.540 75 D N 0.051 120.441 120.400 -0.016 0.000 2.348 75 D HA 0.158 4.798 4.640 -0.000 0.000 0.283 75 D C 2.031 178.332 176.300 0.001 0.000 1.096 75 D CA 0.553 54.548 54.000 -0.007 0.000 0.863 75 D CB 0.490 41.283 40.800 -0.012 0.000 1.465 75 D HN 0.175 nan 8.370 nan 0.000 0.515 76 A N 0.923 123.745 122.820 0.003 0.000 2.067 76 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 76 A C 2.200 179.766 177.584 -0.030 0.000 1.158 76 A CA 0.683 52.715 52.037 -0.009 0.000 0.661 76 A CB -0.432 18.567 19.000 -0.003 0.000 0.801 76 A HN 0.273 nan 8.150 nan 0.000 0.452 77 I N -0.645 119.917 120.570 -0.012 0.000 2.235 77 I HA -0.207 3.963 4.170 -0.000 0.000 0.241 77 I C 2.470 178.552 176.117 -0.059 0.000 1.085 77 I CA 1.625 62.904 61.300 -0.036 0.000 1.378 77 I CB -0.253 37.764 38.000 0.029 0.000 1.076 77 I HN 0.377 nan 8.210 nan 0.000 0.415 78 K N 1.049 121.433 120.400 -0.026 0.000 2.160 78 K HA -0.225 4.095 4.320 -0.000 0.000 0.206 78 K C 2.154 178.747 176.600 -0.011 0.000 1.047 78 K CA 1.363 57.640 56.287 -0.017 0.000 0.930 78 K CB -0.010 32.524 32.500 0.057 0.000 0.720 78 K HN 0.232 nan 8.250 nan 0.000 0.450 79 L N 0.438 121.656 121.223 -0.009 0.000 2.209 79 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 79 L C 2.065 178.901 176.870 -0.056 0.000 1.094 79 L CA 1.785 56.621 54.840 -0.006 0.000 0.790 79 L CB -1.160 40.899 42.059 -0.000 0.000 0.932 79 L HN 0.400 nan 8.230 nan 0.000 0.447 80 G N 0.494 109.234 108.800 -0.099 0.000 2.434 80 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.214 80 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.214 80 G C 1.403 176.199 174.900 -0.174 0.000 1.202 80 G CA 0.393 45.392 45.100 -0.167 0.000 0.788 80 G HN 0.280 nan 8.290 nan 0.000 0.539 81 I N 1.908 122.369 120.570 -0.182 0.000 2.908 81 I HA -0.112 4.058 4.170 -0.000 0.000 0.271 81 I C 2.507 178.494 176.117 -0.216 0.000 1.275 81 I CA 1.064 62.229 61.300 -0.225 0.000 1.446 81 I CB -1.143 36.709 38.000 -0.247 0.000 1.092 81 I HN 0.292 nan 8.210 nan 0.000 0.482 82 A N 0.486 123.216 122.820 -0.149 0.000 2.011 82 A HA 0.034 4.354 4.320 -0.000 0.000 0.204 82 A C 2.389 179.949 177.584 -0.040 0.000 1.520 82 A CA 0.181 52.154 52.037 -0.106 0.000 0.819 82 A CB -0.353 18.614 19.000 -0.054 0.000 1.087 82 A HN 0.200 nan 8.150 nan 0.000 0.526 83 R N 0.077 120.563 120.500 -0.025 0.000 2.211 83 R HA -0.132 4.208 4.340 -0.000 0.000 0.240 83 R C 1.875 178.195 176.300 0.034 0.000 1.144 83 R CA 1.493 57.600 56.100 0.012 0.000 0.992 83 R CB -0.222 30.078 30.300 0.001 0.000 0.869 83 R HN 0.498 nan 8.270 nan 0.000 0.462 84 A N 0.845 123.663 122.820 -0.004 0.000 1.862 84 A HA -0.016 4.304 4.320 -0.000 0.000 0.211 84 A C 1.639 179.294 177.584 0.119 0.000 1.220 84 A CA 0.580 52.653 52.037 0.060 0.000 0.616 84 A CB -0.311 18.675 19.000 -0.024 0.000 0.878 84 A HN 0.345 nan 8.150 nan 0.000 0.453 85 L N -0.966 120.267 121.223 0.016 0.000 2.762 85 L HA 0.238 4.578 4.340 -0.000 0.000 0.250 85 L C 1.188 178.123 176.870 0.109 0.000 1.160 85 L CA 0.816 55.681 54.840 0.042 0.000 0.951 85 L CB -0.722 41.220 42.059 -0.194 0.000 1.148 85 L HN 0.082 nan 8.230 nan 0.000 0.424 86 V N -1.203 118.787 119.914 0.126 0.000 3.379 86 V HA 0.017 4.137 4.120 -0.000 0.000 0.249 86 V C 2.295 178.475 176.094 0.144 0.000 1.184 86 V CA 1.018 63.403 62.300 0.140 0.000 1.106 86 V CB 0.666 32.550 31.823 0.101 0.000 0.826 86 V HN 0.691 nan 8.190 nan 0.000 0.465 87 Q N -0.570 119.330 119.800 0.166 0.000 2.079 87 Q HA -0.160 4.180 4.340 -0.000 0.000 0.200 87 Q C 0.916 176.996 176.000 0.133 0.000 0.974 87 Q CA 1.808 57.705 55.803 0.157 0.000 0.840 87 Q CB -0.054 28.823 28.738 0.231 0.000 0.898 87 Q HN 0.734 nan 8.270 nan 0.000 0.430 88 Y N 0.672 120.996 120.300 0.040 0.000 2.718 88 Y HA 0.260 4.810 4.550 -0.000 0.000 0.322 88 Y C -0.444 175.500 175.900 0.072 0.000 1.122 88 Y CA -0.081 57.991 58.100 -0.047 0.000 1.348 88 Y CB 0.482 38.773 38.460 -0.283 0.000 1.174 88 Y HN 0.087 nan 8.280 nan 0.000 0.523 89 N N -0.007 118.816 118.700 0.204 0.000 3.990 89 N HA -0.047 4.693 4.740 -0.000 0.000 0.108 89 N C -2.711 172.922 175.510 0.205 0.000 1.000 89 N CA -0.002 53.189 53.050 0.236 0.000 2.460 89 N CB 0.350 39.122 38.487 0.474 0.000 1.506 89 N HN -0.013 nan 8.380 nan 0.000 0.776 90 P HA -0.065 nan 4.420 nan 0.000 0.228 90 P C 0.651 177.979 177.300 0.046 0.000 1.151 90 P CA 0.809 63.957 63.100 0.079 0.000 0.770 90 P CB 0.404 32.128 31.700 0.040 0.000 0.786 91 D N -0.629 119.765 120.400 -0.009 0.000 2.221 91 D HA -0.160 4.480 4.640 -0.000 0.000 0.204 91 D C 0.458 176.659 176.300 -0.165 0.000 0.982 91 D CA 0.996 54.923 54.000 -0.120 0.000 0.857 91 D CB -0.571 40.096 40.800 -0.221 0.000 0.934 91 D HN 0.358 nan 8.370 nan 0.000 0.475 92 Y N 0.329 120.651 120.300 0.038 0.000 2.616 92 Y HA 0.114 4.664 4.550 -0.000 0.000 0.350 92 Y C 1.555 177.476 175.900 0.035 0.000 1.119 92 Y CA -0.185 57.937 58.100 0.035 0.000 1.467 92 Y CB 0.503 38.983 38.460 0.033 0.000 1.287 92 Y HN -0.241 nan 8.280 nan 0.000 0.504 93 R N 1.662 122.249 120.500 0.144 0.000 2.636 93 R HA 0.350 4.690 4.340 -0.000 0.000 0.259 93 R C 0.091 176.451 176.300 0.100 0.000 0.970 93 R CA 0.468 56.634 56.100 0.110 0.000 1.107 93 R CB 0.162 30.502 30.300 0.067 0.000 1.687 93 R HN 0.372 nan 8.270 nan 0.000 0.527 94 A N 1.867 124.743 122.820 0.092 0.000 3.168 94 A HA 0.451 4.771 4.320 -0.000 0.000 0.260 94 A C -0.174 177.482 177.584 0.120 0.000 1.598 94 A CA 0.235 52.320 52.037 0.080 0.000 1.285 94 A CB -0.427 18.599 19.000 0.042 0.000 1.149 94 A HN 0.393 nan 8.150 nan 0.000 0.630 95 K N -1.995 118.494 120.400 0.148 0.000 1.658 95 K HA -0.008 4.312 4.320 -0.000 0.000 0.116 95 K C 0.282 177.046 176.600 0.273 0.000 2.136 95 K CA 0.418 56.819 56.287 0.190 0.000 0.963 95 K CB -1.186 31.429 32.500 0.192 0.000 2.269 95 K HN 0.238 nan 8.250 nan 0.000 0.354 96 L N 0.811 122.164 121.223 0.218 0.000 2.286 96 L HA 0.450 4.790 4.340 -0.000 0.000 0.203 96 L C 2.008 178.975 176.870 0.161 0.000 1.068 96 L CA 1.468 56.456 54.840 0.246 0.000 0.811 96 L CB 0.154 42.313 42.059 0.167 0.000 0.989 96 L HN 0.256 nan 8.230 nan 0.000 0.467 97 K N -0.814 119.647 120.400 0.101 0.000 2.172 97 K HA 0.162 4.482 4.320 -0.000 0.000 0.203 97 K C -0.801 175.817 176.600 0.030 0.000 1.040 97 K CA 0.492 56.810 56.287 0.052 0.000 0.974 97 K CB -0.540 31.987 32.500 0.044 0.000 0.857 97 K HN 0.080 nan 8.250 nan 0.000 0.464 98 P HA -0.167 nan 4.420 nan 0.000 0.222 98 P C 0.653 177.961 177.300 0.014 0.000 1.142 98 P CA 0.937 64.054 63.100 0.029 0.000 0.788 98 P CB 0.269 31.996 31.700 0.044 0.000 0.767 99 L N -2.796 118.440 121.223 0.022 0.000 2.781 99 L HA 0.376 4.716 4.340 -0.000 0.000 0.245 99 L C 0.668 177.400 176.870 -0.231 0.000 1.118 99 L CA 0.868 55.679 54.840 -0.048 0.000 0.918 99 L CB -0.875 41.250 42.059 0.111 0.000 1.246 99 L HN 0.124 nan 8.230 nan 0.000 0.526 100 G N 0.715 109.441 108.800 -0.123 0.000 2.415 100 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.283 100 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.283 100 G C 0.208 174.943 174.900 -0.275 0.000 1.014 100 G CA 0.537 45.543 45.100 -0.158 0.000 1.323 100 G HN 0.404 nan 8.290 nan 0.000 0.502 101 F N -0.522 119.426 119.950 -0.003 0.000 2.789 101 F HA 0.365 4.892 4.527 -0.000 0.000 0.320 101 F C 1.222 177.014 175.800 -0.012 0.000 1.079 101 F CA -0.473 57.520 58.000 -0.012 0.000 1.205 101 F CB 0.676 39.667 39.000 -0.015 0.000 1.046 101 F HN 0.336 nan 8.300 nan 0.000 0.586 102 L N 2.199 123.522 121.223 0.167 0.000 2.360 102 L HA 0.474 4.814 4.340 -0.000 0.000 0.265 102 L C -0.974 175.931 176.870 0.058 0.000 1.066 102 L CA 0.462 55.361 54.840 0.099 0.000 0.929 102 L CB -0.474 41.636 42.059 0.085 0.000 1.306 102 L HN -0.041 nan 8.230 nan 0.000 0.434 103 T N 2.204 116.785 114.554 0.046 0.000 3.172 103 T HA 0.250 4.600 4.350 -0.000 0.000 0.320 103 T C 0.748 175.459 174.700 0.018 0.000 1.085 103 T CA -0.657 61.456 62.100 0.021 0.000 1.052 103 T CB 2.609 71.477 68.868 0.000 0.000 1.107 103 T HN 0.443 nan 8.240 nan 0.000 0.458 104 R N 2.238 122.747 120.500 0.014 0.000 2.171 104 R HA -0.127 4.213 4.340 -0.000 0.000 0.226 104 R C 0.169 176.473 176.300 0.006 0.000 1.113 104 R CA 2.583 58.690 56.100 0.011 0.000 0.887 104 R CB -0.326 29.980 30.300 0.010 0.000 0.830 104 R HN 0.813 nan 8.270 nan 0.000 0.432 105 D N -3.786 116.615 120.400 0.001 0.000 2.779 105 D HA -0.060 4.580 4.640 -0.000 0.000 0.171 105 D C 0.167 176.465 176.300 -0.004 0.000 0.989 105 D CA 0.810 54.807 54.000 -0.005 0.000 0.866 105 D CB -1.405 39.392 40.800 -0.006 0.000 0.858 105 D HN 0.460 nan 8.370 nan 0.000 0.425 106 A N 1.859 124.678 122.820 -0.003 0.000 2.148 106 A HA -0.185 4.135 4.320 -0.000 0.000 0.222 106 A C 1.303 178.885 177.584 -0.003 0.000 1.161 106 A CA 1.220 53.256 52.037 -0.001 0.000 0.662 106 A CB -0.375 18.625 19.000 -0.001 0.000 0.799 106 A HN 0.508 nan 8.150 nan 0.000 0.466 107 R N 0.077 120.574 120.500 -0.006 0.000 3.236 107 R HA 0.139 4.479 4.340 -0.000 0.000 0.350 107 R C -0.434 175.864 176.300 -0.005 0.000 0.770 107 R CA 0.669 56.765 56.100 -0.007 0.000 1.049 107 R CB -0.670 29.624 30.300 -0.011 0.000 0.909 107 R HN 0.417 nan 8.270 nan 0.000 0.381 108 V N -0.615 119.297 119.914 -0.003 0.000 2.925 108 V HA 0.367 4.487 4.120 -0.000 0.000 0.311 108 V C 0.267 176.361 176.094 -0.000 0.000 1.104 108 V CA -1.331 60.968 62.300 -0.001 0.000 0.954 108 V CB 2.025 33.849 31.823 0.001 0.000 1.022 108 V HN 0.220 nan 8.190 nan 0.000 0.427 109 V N 2.939 122.853 119.914 0.000 0.000 2.506 109 V HA 0.040 4.160 4.120 -0.000 0.000 0.296 109 V C 0.831 176.927 176.094 0.003 0.000 1.004 109 V CA 0.645 62.946 62.300 0.002 0.000 1.150 109 V CB -0.059 31.765 31.823 0.003 0.000 0.911 109 V HN 1.142 nan 8.190 nan 0.000 0.476 110 E N 6.522 126.724 120.200 0.004 0.000 2.338 110 E HA 0.199 4.549 4.350 -0.000 0.000 0.272 110 E C 0.650 177.255 176.600 0.007 0.000 1.029 110 E CA -0.775 55.628 56.400 0.005 0.000 0.872 110 E CB 0.660 30.364 29.700 0.006 0.000 1.015 110 E HN 0.655 nan 8.360 nan 0.000 0.417 111 R N 3.338 123.840 120.500 0.004 0.000 2.802 111 R HA -0.078 4.262 4.340 -0.000 0.000 0.264 111 R C -0.454 175.853 176.300 0.011 0.000 0.996 111 R CA 0.410 56.511 56.100 0.003 0.000 1.123 111 R CB 0.523 30.819 30.300 -0.005 0.000 0.996 111 R HN 0.568 nan 8.270 nan 0.000 0.444 112 K N 2.319 122.727 120.400 0.013 0.000 2.244 112 K HA 0.221 4.541 4.320 -0.000 0.000 0.260 112 K C -1.097 175.523 176.600 0.033 0.000 0.951 112 K CA -0.697 55.607 56.287 0.029 0.000 0.826 112 K CB 1.090 33.610 32.500 0.033 0.000 1.108 112 K HN 0.396 nan 8.250 nan 0.000 0.433 113 K N 2.562 123.001 120.400 0.066 0.000 2.139 113 K HA 0.246 4.566 4.320 -0.000 0.000 0.243 113 K C -0.481 176.257 176.600 0.230 0.000 0.983 113 K CA -0.568 55.795 56.287 0.126 0.000 0.890 113 K CB 0.492 33.102 32.500 0.182 0.000 1.090 113 K HN 0.466 nan 8.250 nan 0.000 0.445 114 Y N -1.358 118.929 120.300 -0.022 0.000 2.330 114 Y HA 0.323 4.873 4.550 -0.000 0.000 0.341 114 Y C 1.299 177.170 175.900 -0.048 0.000 1.278 114 Y CA -0.579 57.502 58.100 -0.031 0.000 1.453 114 Y CB 0.220 38.665 38.460 -0.024 0.000 1.342 114 Y HN 0.727 nan 8.280 nan 0.000 0.590 115 G N 0.986 109.751 108.800 -0.058 0.000 2.184 115 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 115 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 115 G C -0.379 174.427 174.900 -0.156 0.000 0.975 115 G CA 0.257 45.242 45.100 -0.192 0.000 0.642 115 G HN 0.532 nan 8.290 nan 0.000 0.536 116 K N -0.338 120.007 120.400 -0.093 0.000 2.482 116 K HA 0.473 4.793 4.320 -0.000 0.000 0.251 116 K C 0.492 177.057 176.600 -0.058 0.000 0.936 116 K CA -0.991 55.239 56.287 -0.094 0.000 0.791 116 K CB 1.238 33.730 32.500 -0.012 0.000 1.213 116 K HN 0.130 nan 8.250 nan 0.000 0.428 117 H N 1.705 120.787 119.070 0.020 0.000 2.422 117 H HA -0.053 4.503 4.556 -0.000 0.000 0.298 117 H C -0.157 175.184 175.328 0.022 0.000 1.098 117 H CA 1.294 57.354 56.048 0.021 0.000 1.315 117 H CB 0.461 30.232 29.762 0.015 0.000 1.382 117 H HN 0.393 nan 8.280 nan 0.000 0.523 118 K N -1.349 119.133 120.400 0.136 0.000 3.365 118 K HA 0.439 4.759 4.320 -0.000 0.000 0.187 118 K C 0.367 177.001 176.600 0.056 0.000 1.062 118 K CA 0.457 56.794 56.287 0.084 0.000 0.882 118 K CB 1.708 34.252 32.500 0.073 0.000 0.750 118 K HN 0.147 nan 8.250 nan 0.000 0.479 119 A N 0.699 123.550 122.820 0.052 0.000 1.475 119 A HA -0.346 3.974 4.320 -0.000 0.000 0.222 119 A C 1.564 179.169 177.584 0.034 0.000 0.487 119 A CA 1.808 53.870 52.037 0.043 0.000 1.107 119 A CB -1.031 17.989 19.000 0.033 0.000 1.460 119 A HN 0.438 nan 8.150 nan 0.000 0.719 120 R N -0.952 119.567 120.500 0.031 0.000 2.142 120 R HA 0.177 4.517 4.340 -0.000 0.000 0.204 120 R C 1.272 177.587 176.300 0.026 0.000 1.059 120 R CA 0.224 56.338 56.100 0.022 0.000 1.055 120 R CB 0.122 30.433 30.300 0.019 0.000 0.976 120 R HN 0.512 nan 8.270 nan 0.000 0.483 121 R N 2.400 122.928 120.500 0.047 0.000 2.357 121 R HA 0.170 4.510 4.340 -0.000 0.000 0.330 121 R C -0.763 175.587 176.300 0.083 0.000 1.102 121 R CA -0.041 56.102 56.100 0.073 0.000 0.974 121 R CB 0.352 30.710 30.300 0.097 0.000 1.002 121 R HN 0.093 nan 8.270 nan 0.000 0.463 122 A N 6.476 129.318 122.820 0.038 0.000 2.296 122 A HA 0.467 4.787 4.320 -0.000 0.000 0.264 122 A C -2.063 175.548 177.584 0.046 0.000 1.097 122 A CA -1.270 50.751 52.037 -0.026 0.000 0.811 122 A CB 0.155 19.126 19.000 -0.048 0.000 1.072 122 A HN 0.602 nan 8.150 nan 0.000 0.495 123 P HA 0.119 nan 4.420 nan 0.000 0.276 123 P C -0.872 176.506 177.300 0.130 0.000 1.244 123 P CA -0.347 62.821 63.100 0.113 0.000 0.801 123 P CB 0.456 32.123 31.700 -0.056 0.000 1.006 124 Q N 0.810 120.708 119.800 0.164 0.000 2.263 124 Q HA -0.039 4.301 4.340 -0.000 0.000 0.289 124 Q C -0.124 175.979 176.000 0.172 0.000 1.061 124 Q CA 0.633 56.518 55.803 0.136 0.000 0.927 124 Q CB 0.014 28.810 28.738 0.098 0.000 1.154 124 Q HN 0.523 nan 8.270 nan 0.000 0.378 125 Y N 1.810 122.118 120.300 0.014 0.000 2.442 125 Y HA -0.063 4.487 4.550 -0.000 0.000 0.330 125 Y C 0.628 176.530 175.900 0.004 0.000 1.129 125 Y CA -0.049 58.053 58.100 0.003 0.000 1.365 125 Y CB 0.745 39.205 38.460 -0.001 0.000 1.233 125 Y HN 0.659 nan 8.280 nan 0.000 0.529 126 S N 4.384 120.079 115.700 -0.009 0.000 2.510 126 S HA 0.039 4.509 4.470 -0.000 0.000 0.230 126 S C 1.000 175.347 174.600 -0.421 0.000 1.066 126 S CA 0.295 58.391 58.200 -0.174 0.000 0.941 126 S CB 0.067 63.246 63.200 -0.034 0.000 0.829 126 S HN 0.839 nan 8.310 nan 0.000 0.530 127 K N 0.750 120.841 120.400 -0.514 0.000 4.289 127 K HA -0.297 4.023 4.320 -0.000 0.000 0.230 127 K C 0.422 176.913 176.600 -0.182 0.000 0.717 127 K CA 1.836 57.867 56.287 -0.427 0.000 0.703 127 K CB -1.343 30.710 32.500 -0.745 0.000 0.779 127 K HN 0.408 nan 8.250 nan 0.000 0.801 128 R N 0.000 120.391 120.500 -0.181 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 128 R CB 0.000 30.245 30.300 -0.092 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535