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 2x2s_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFKGVGTYEI VPYQAPSLNL NAWEGKLEPG AVVRTYTRGD KPSDNAKWQV DATA SEQUENCE ALVAGSGDSA EYLIINVHSG YFLTATKENH IVSTPQISPT DPSARWTIKP DATA SEQUENCE ATTXXYEVFT INNKVSELGQ LTVKDYSTHS GADVLSASAK TADNQKWYFD DATA SEQUENCE AK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 175.135 174.900 0.391 0.000 0.946 2 G CA 0.000 45.377 45.100 0.461 0.000 0.502 3 F N 1.650 121.590 119.950 -0.017 0.000 2.424 3 F HA 0.620 5.147 4.527 0.001 0.000 0.356 3 F C 0.723 176.503 175.800 -0.034 0.000 1.110 3 F CA -0.721 56.966 58.000 -0.522 0.000 1.161 3 F CB 1.297 39.230 39.000 -1.777 0.000 1.115 3 F HN 0.173 nan 8.300 nan 0.000 0.507 4 K N 4.989 125.056 120.400 -0.555 0.000 2.646 4 K HA 0.389 4.710 4.320 0.001 0.000 0.206 4 K C 0.574 176.843 176.600 -0.553 0.000 1.069 4 K CA 0.375 56.465 56.287 -0.328 0.000 1.067 4 K CB 0.301 32.762 32.500 -0.066 0.000 0.807 4 K HN 0.980 nan 8.250 nan 0.000 0.482 5 G N 0.942 108.917 108.800 -1.376 0.000 2.508 5 G HA2 -0.279 3.682 3.960 0.001 0.000 0.220 5 G HA3 -0.279 3.682 3.960 0.001 0.000 0.220 5 G C -0.261 174.445 174.900 -0.325 0.000 1.287 5 G CA -0.458 44.208 45.100 -0.724 0.000 0.916 5 G HN 0.209 nan 8.290 nan 0.000 0.574 6 V N -0.388 119.533 119.914 0.013 0.000 2.872 6 V HA 0.672 4.793 4.120 0.001 0.000 0.307 6 V C 1.155 177.296 176.094 0.079 0.000 1.072 6 V CA 1.308 63.688 62.300 0.134 0.000 1.148 6 V CB 0.631 32.546 31.823 0.153 0.000 0.954 6 V HN 2.841 nan 8.190 nan 0.000 0.490 7 G N 2.935 111.808 108.800 0.122 0.000 2.341 7 G HA2 0.477 4.438 3.960 0.001 0.000 0.293 7 G HA3 0.477 4.438 3.960 0.001 0.000 0.293 7 G C -0.555 174.305 174.900 -0.067 0.000 1.298 7 G CA -0.278 44.780 45.100 -0.071 0.000 0.868 7 G HN 1.700 nan 8.290 nan 0.000 0.540 8 T N -1.649 112.769 114.554 -0.227 0.000 2.829 8 T HA 0.773 5.123 4.350 0.001 0.000 0.282 8 T C -0.946 173.604 174.700 -0.249 0.000 0.990 8 T CA -0.405 61.646 62.100 -0.081 0.000 1.028 8 T CB 1.430 70.277 68.868 -0.034 0.000 0.951 8 T HN 0.657 nan 8.240 nan 0.000 0.460 9 Y N -0.217 120.201 120.300 0.197 0.000 2.588 9 Y HA 0.467 5.018 4.550 0.002 0.000 0.343 9 Y C 0.249 176.280 175.900 0.219 0.000 1.065 9 Y CA -1.312 56.919 58.100 0.219 0.000 1.038 9 Y CB 1.904 40.562 38.460 0.330 0.000 1.297 9 Y HN 0.667 nan 8.280 nan 0.000 0.467 10 E N 2.198 122.608 120.200 0.349 0.000 2.301 10 E HA 0.467 4.817 4.350 0.001 0.000 0.275 10 E C -1.092 175.603 176.600 0.157 0.000 1.030 10 E CA -0.378 56.190 56.400 0.279 0.000 0.852 10 E CB 1.347 31.166 29.700 0.200 0.000 1.060 10 E HN 0.380 nan 8.360 nan 0.000 0.401 11 I N 2.890 123.481 120.570 0.034 0.000 2.362 11 I HA 0.252 4.423 4.170 0.001 0.000 0.289 11 I C -0.776 175.361 176.117 0.032 0.000 0.994 11 I CA -0.832 60.292 61.300 -0.293 0.000 1.158 11 I CB 1.463 39.028 38.000 -0.724 0.000 1.315 11 I HN 0.158 nan 8.210 nan 0.000 0.451 12 V N 8.285 128.306 119.914 0.179 0.000 2.444 12 V HA 0.375 4.495 4.120 0.001 0.000 0.294 12 V C -2.214 174.062 176.094 0.303 0.000 1.022 12 V CA -1.810 60.659 62.300 0.281 0.000 0.850 12 V CB 1.969 33.950 31.823 0.263 0.000 0.992 12 V HN 0.556 nan 8.190 nan 0.000 0.426 13 P HA 0.039 nan 4.420 nan 0.000 0.271 13 P C 0.128 177.311 177.300 -0.195 0.000 1.216 13 P CA 0.030 62.861 63.100 -0.448 0.000 0.771 13 P CB 0.895 32.332 31.700 -0.438 0.000 0.864 14 Y N 4.145 124.160 120.300 -0.476 0.000 2.165 14 Y HA -0.239 4.312 4.550 0.002 0.000 0.286 14 Y C 2.200 178.034 175.900 -0.110 0.000 1.155 14 Y CA 1.896 59.803 58.100 -0.322 0.000 1.164 14 Y CB -0.446 37.723 38.460 -0.485 0.000 0.978 14 Y HN 0.368 nan 8.280 nan 0.000 0.513 15 Q N -0.478 119.194 119.800 -0.213 0.000 2.369 15 Q HA 0.124 4.465 4.340 0.001 0.000 0.206 15 Q C 0.219 176.108 176.000 -0.184 0.000 0.963 15 Q CA 0.735 56.405 55.803 -0.220 0.000 0.894 15 Q CB 0.137 28.827 28.738 -0.081 0.000 0.965 15 Q HN 0.453 nan 8.270 nan 0.000 0.475 16 A N 1.139 123.872 122.820 -0.144 0.000 3.127 16 A HA 0.282 4.603 4.320 0.001 0.000 0.319 16 A C -2.226 175.324 177.584 -0.057 0.000 1.104 16 A CA -1.045 50.924 52.037 -0.113 0.000 0.802 16 A CB 0.587 19.516 19.000 -0.118 0.000 1.193 16 A HN -0.079 nan 8.150 nan 0.000 0.479 17 P HA -0.103 nan 4.420 nan 0.000 0.234 17 P C 1.235 178.517 177.300 -0.030 0.000 1.167 17 P CA 1.419 64.511 63.100 -0.013 0.000 0.763 17 P CB 0.015 31.666 31.700 -0.081 0.000 0.835 18 S N -1.500 114.170 115.700 -0.050 0.000 2.607 18 S HA 0.063 4.534 4.470 0.001 0.000 0.224 18 S C 0.750 175.337 174.600 -0.022 0.000 0.969 18 S CA 0.040 58.214 58.200 -0.044 0.000 0.927 18 S CB -0.818 62.339 63.200 -0.072 0.000 0.772 18 S HN 0.059 nan 8.310 nan 0.000 0.533 19 L N 1.646 122.870 121.223 0.001 0.000 2.301 19 L HA 0.634 4.975 4.340 0.001 0.000 0.264 19 L C -0.550 176.383 176.870 0.105 0.000 1.016 19 L CA -1.091 53.774 54.840 0.042 0.000 0.821 19 L CB 1.677 43.752 42.059 0.027 0.000 1.346 19 L HN 0.267 nan 8.230 nan 0.000 0.429 20 N N 0.175 118.972 118.700 0.161 0.000 2.902 20 N HA 0.492 5.233 4.740 0.001 0.000 0.268 20 N C -1.393 174.268 175.510 0.252 0.000 1.450 20 N CA -0.867 52.306 53.050 0.205 0.000 0.819 20 N CB 0.975 39.582 38.487 0.200 0.000 1.540 20 N HN 0.437 nan 8.380 nan 0.000 0.545 21 L N 0.367 121.742 121.223 0.253 0.000 2.319 21 L HA 0.394 4.734 4.340 0.001 0.000 0.280 21 L C -0.075 177.080 176.870 0.475 0.000 1.099 21 L CA -0.320 54.664 54.840 0.241 0.000 0.828 21 L CB 0.229 42.224 42.059 -0.107 0.000 1.150 21 L HN 0.772 nan 8.230 nan 0.000 0.442 22 N N 2.390 121.332 118.700 0.403 0.000 2.235 22 N HA 0.718 5.459 4.740 0.001 0.000 0.293 22 N C -1.480 174.224 175.510 0.322 0.000 1.083 22 N CA -0.454 52.793 53.050 0.329 0.000 0.801 22 N CB 2.128 40.737 38.487 0.203 0.000 1.559 22 N HN 0.648 nan 8.380 nan 0.000 0.472 23 A N 2.214 125.178 122.820 0.240 0.000 2.374 23 A HA 0.541 4.862 4.320 0.001 0.000 0.305 23 A C -1.970 175.696 177.584 0.137 0.000 1.053 23 A CA -0.493 51.667 52.037 0.206 0.000 0.726 23 A CB 0.531 19.677 19.000 0.244 0.000 1.229 23 A HN 0.758 nan 8.150 nan 0.000 0.431 24 W N 3.083 124.370 121.300 -0.021 0.000 2.632 24 W HA 0.640 5.300 4.660 0.001 0.000 0.328 24 W C -0.491 176.025 176.519 -0.005 0.000 1.044 24 W CA -0.069 57.240 57.345 -0.060 0.000 1.225 24 W CB 1.437 30.822 29.460 -0.124 0.000 1.396 24 W HN 0.756 nan 8.180 nan 0.000 0.499 25 E N 3.199 122.828 120.200 -0.952 0.000 2.413 25 E HA 0.481 4.832 4.350 0.001 0.000 0.277 25 E C -0.308 175.311 176.600 -1.635 0.000 0.958 25 E CA -0.703 55.066 56.400 -1.051 0.000 0.779 25 E CB 1.221 30.702 29.700 -0.365 0.000 1.278 25 E HN 0.576 nan 8.360 nan 0.000 0.456 26 G N 0.792 108.872 108.800 -1.200 0.000 2.719 26 G HA2 -0.025 3.936 3.960 0.001 0.000 0.211 26 G HA3 -0.025 3.936 3.960 0.001 0.000 0.211 26 G C 0.500 175.263 174.900 -0.229 0.000 1.140 26 G CA -0.122 44.600 45.100 -0.630 0.000 0.790 26 G HN 0.354 nan 8.290 nan 0.000 0.529 27 K N 0.610 120.898 120.400 -0.186 0.000 2.826 27 K HA 0.400 4.721 4.320 0.001 0.000 0.206 27 K C 0.437 176.985 176.600 -0.087 0.000 1.116 27 K CA -0.728 55.504 56.287 -0.091 0.000 1.045 27 K CB 0.232 32.705 32.500 -0.045 0.000 0.758 27 K HN 0.211 nan 8.250 nan 0.000 0.465 28 L N 1.495 122.647 121.223 -0.119 0.000 4.429 28 L HA -0.266 4.075 4.340 0.001 0.000 0.422 28 L C 0.537 177.428 176.870 0.036 0.000 1.149 28 L CA 1.101 55.887 54.840 -0.090 0.000 0.972 28 L CB -1.211 40.763 42.059 -0.140 0.000 2.059 28 L HN 0.517 nan 8.230 nan 0.000 0.870 29 E N 1.791 121.989 120.200 -0.002 0.000 2.390 29 E HA 0.361 4.711 4.350 0.001 0.000 0.261 29 E C -2.311 174.281 176.600 -0.013 0.000 1.076 29 E CA -1.558 54.848 56.400 0.010 0.000 0.905 29 E CB 0.414 30.092 29.700 -0.037 0.000 0.984 29 E HN 0.064 nan 8.360 nan 0.000 0.427 30 P HA 0.205 nan 4.420 nan 0.000 0.276 30 P C 0.577 177.701 177.300 -0.294 0.000 1.244 30 P CA 0.420 63.141 63.100 -0.632 0.000 0.801 30 P CB 0.673 31.786 31.700 -0.979 0.000 1.006 31 G N -0.526 108.129 108.800 -0.242 0.000 2.179 31 G HA2 -0.083 3.878 3.960 0.001 0.000 0.220 31 G HA3 -0.083 3.878 3.960 0.001 0.000 0.220 31 G C 0.387 175.281 174.900 -0.010 0.000 0.990 31 G CA -0.002 45.039 45.100 -0.099 0.000 0.646 31 G HN 0.820 nan 8.290 nan 0.000 0.517 32 A N 0.203 123.032 122.820 0.016 0.000 2.565 32 A HA 0.557 4.877 4.320 0.001 0.000 0.237 32 A C 1.229 178.878 177.584 0.108 0.000 1.053 32 A CA 0.680 52.763 52.037 0.077 0.000 0.755 32 A CB 0.199 19.253 19.000 0.090 0.000 0.980 32 A HN 1.964 nan 8.150 nan 0.000 0.506 33 V N 1.403 121.389 119.914 0.120 0.000 2.953 33 V HA 0.648 4.769 4.120 0.001 0.000 0.304 33 V C 0.218 176.406 176.094 0.156 0.000 1.073 33 V CA -0.711 61.664 62.300 0.126 0.000 1.064 33 V CB 1.202 33.091 31.823 0.111 0.000 1.047 33 V HN 0.636 nan 8.190 nan 0.000 0.478 34 V N 4.569 124.571 119.914 0.147 0.000 2.398 34 V HA 0.649 4.769 4.120 0.001 0.000 0.286 34 V C 0.303 176.480 176.094 0.139 0.000 1.026 34 V CA -0.476 61.921 62.300 0.161 0.000 0.868 34 V CB 1.151 33.032 31.823 0.098 0.000 0.982 34 V HN 1.035 nan 8.190 nan 0.000 0.443 35 R N 1.523 122.127 120.500 0.174 0.000 2.836 35 R HA 0.625 4.966 4.340 0.001 0.000 0.269 35 R C -0.372 176.057 176.300 0.215 0.000 1.010 35 R CA -0.796 55.411 56.100 0.178 0.000 0.930 35 R CB 2.182 32.595 30.300 0.189 0.000 1.218 35 R HN 0.788 nan 8.270 nan 0.000 0.473 36 T N -1.474 113.202 114.554 0.204 0.000 2.899 36 T HA 0.359 4.710 4.350 0.001 0.000 0.295 36 T C -0.629 174.237 174.700 0.276 0.000 1.033 36 T CA -0.178 62.052 62.100 0.217 0.000 1.084 36 T CB 0.766 69.724 68.868 0.150 0.000 0.979 36 T HN 0.518 nan 8.240 nan 0.000 0.532 37 Y N -0.396 119.964 120.300 0.100 0.000 2.552 37 Y HA 0.352 4.903 4.550 0.001 0.000 0.337 37 Y C -0.028 175.908 175.900 0.061 0.000 1.094 37 Y CA -0.792 57.354 58.100 0.077 0.000 1.028 37 Y CB 1.647 40.159 38.460 0.086 0.000 1.321 37 Y HN 0.957 nan 8.280 nan 0.000 0.456 38 T N 4.741 119.103 114.554 -0.319 0.000 2.819 38 T HA -0.055 4.296 4.350 0.001 0.000 0.282 38 T C 0.046 174.788 174.700 0.069 0.000 1.013 38 T CA 0.501 62.505 62.100 -0.160 0.000 1.159 38 T CB -0.158 68.525 68.868 -0.308 0.000 1.007 38 T HN 0.461 nan 8.240 nan 0.000 0.514 39 R N 2.367 122.898 120.500 0.051 0.000 2.248 39 R HA 0.383 4.724 4.340 0.001 0.000 0.328 39 R C 0.781 177.121 176.300 0.068 0.000 1.067 39 R CA -0.383 55.767 56.100 0.083 0.000 0.924 39 R CB 0.312 30.647 30.300 0.058 0.000 1.013 39 R HN 0.797 nan 8.270 nan 0.000 0.454 40 G N 2.825 111.679 108.800 0.089 0.000 2.442 40 G HA2 -0.039 3.922 3.960 0.001 0.000 0.249 40 G HA3 -0.039 3.922 3.960 0.001 0.000 0.249 40 G C 0.177 175.105 174.900 0.047 0.000 1.263 40 G CA -0.600 44.538 45.100 0.064 0.000 0.846 40 G HN 0.730 nan 8.290 nan 0.000 0.555 41 D N 0.546 120.965 120.400 0.032 0.000 2.158 41 D HA -0.065 4.576 4.640 0.001 0.000 0.197 41 D C 0.846 177.163 176.300 0.027 0.000 0.995 41 D CA 1.311 55.325 54.000 0.024 0.000 0.846 41 D CB 0.269 41.078 40.800 0.016 0.000 0.941 41 D HN 0.215 nan 8.370 nan 0.000 0.456 42 K N 1.632 122.049 120.400 0.028 0.000 2.478 42 K HA 0.273 4.594 4.320 0.001 0.000 0.236 42 K C -2.442 174.176 176.600 0.031 0.000 1.021 42 K CA -1.546 54.757 56.287 0.026 0.000 1.010 42 K CB 1.843 34.354 32.500 0.019 0.000 1.331 42 K HN 0.095 nan 8.250 nan 0.000 0.470 43 P HA 0.021 nan 4.420 nan 0.000 0.271 43 P C 0.151 177.462 177.300 0.019 0.000 1.216 43 P CA -0.113 63.013 63.100 0.045 0.000 0.776 43 P CB 0.800 32.539 31.700 0.064 0.000 0.881 44 S N 0.876 116.581 115.700 0.008 0.000 2.624 44 S HA 0.109 4.580 4.470 0.001 0.000 0.263 44 S C 0.902 175.466 174.600 -0.059 0.000 1.287 44 S CA -0.222 57.962 58.200 -0.028 0.000 0.990 44 S CB 0.415 63.589 63.200 -0.043 0.000 0.950 44 S HN 0.527 nan 8.310 nan 0.000 0.561 45 D N 0.121 120.471 120.400 -0.083 0.000 2.347 45 D HA -0.093 4.548 4.640 0.001 0.000 0.215 45 D C 1.049 177.245 176.300 -0.173 0.000 0.976 45 D CA 0.716 54.658 54.000 -0.096 0.000 0.884 45 D CB -1.094 39.688 40.800 -0.029 0.000 0.915 45 D HN 0.700 nan 8.370 nan 0.000 0.526 46 N N 0.428 119.006 118.700 -0.203 0.000 2.205 46 N HA -0.107 4.634 4.740 0.001 0.000 0.186 46 N C 1.207 176.562 175.510 -0.259 0.000 1.015 46 N CA 1.387 54.304 53.050 -0.221 0.000 0.862 46 N CB -0.054 38.353 38.487 -0.133 0.000 0.986 46 N HN 0.299 nan 8.380 nan 0.000 0.429 47 A N 0.014 122.738 122.820 -0.160 0.000 2.545 47 A HA 0.214 4.535 4.320 0.001 0.000 0.277 47 A C 0.029 177.578 177.584 -0.058 0.000 1.301 47 A CA -0.179 51.839 52.037 -0.031 0.000 0.935 47 A CB 0.336 19.393 19.000 0.095 0.000 1.093 47 A HN 0.043 nan 8.150 nan 0.000 0.519 48 K N -0.734 119.493 120.400 -0.288 0.000 2.259 48 K HA 0.542 4.863 4.320 0.001 0.000 0.249 48 K C -1.866 174.479 176.600 -0.426 0.000 0.942 48 K CA -0.402 55.791 56.287 -0.157 0.000 0.816 48 K CB 1.785 34.250 32.500 -0.058 0.000 1.155 48 K HN 0.369 nan 8.250 nan 0.000 0.428 49 W N 1.534 122.887 121.300 0.088 0.000 2.900 49 W HA 0.225 4.887 4.660 0.002 0.000 0.336 49 W C -0.483 176.123 176.519 0.145 0.000 1.064 49 W CA -0.635 56.767 57.345 0.094 0.000 1.237 49 W CB 1.633 31.123 29.460 0.050 0.000 1.391 49 W HN 0.403 nan 8.180 nan 0.000 0.468 50 Q N 2.299 122.283 119.800 0.306 0.000 2.314 50 Q HA 0.476 4.817 4.340 0.001 0.000 0.257 50 Q C -1.053 175.121 176.000 0.290 0.000 0.975 50 Q CA -0.152 55.802 55.803 0.251 0.000 0.933 50 Q CB 1.046 29.878 28.738 0.157 0.000 1.195 50 Q HN 0.397 nan 8.270 nan 0.000 0.426 51 V N 3.930 124.039 119.914 0.326 0.000 2.408 51 V HA 0.634 4.754 4.120 0.001 0.000 0.267 51 V C -0.116 176.136 176.094 0.263 0.000 1.047 51 V CA -0.166 62.289 62.300 0.259 0.000 0.937 51 V CB 0.550 32.507 31.823 0.223 0.000 0.999 51 V HN 0.852 nan 8.190 nan 0.000 0.472 52 A N 5.815 128.803 122.820 0.280 0.000 2.319 52 A HA 0.733 5.054 4.320 0.001 0.000 0.310 52 A C -0.803 176.961 177.584 0.300 0.000 1.152 52 A CA -0.636 51.543 52.037 0.236 0.000 0.783 52 A CB 1.040 20.108 19.000 0.112 0.000 1.184 52 A HN 0.810 nan 8.150 nan 0.000 0.474 53 L N 4.084 125.466 121.223 0.264 0.000 2.410 53 L HA 0.375 4.716 4.340 0.001 0.000 0.273 53 L C 0.952 177.800 176.870 -0.037 0.000 1.144 53 L CA 0.709 55.570 54.840 0.034 0.000 0.863 53 L CB 1.222 43.289 42.059 0.014 0.000 1.140 53 L HN 0.773 nan 8.230 nan 0.000 0.463 54 V N 1.852 121.699 119.914 -0.112 0.000 3.612 54 V HA 0.781 4.902 4.120 0.001 0.000 0.268 54 V C 0.458 176.493 176.094 -0.097 0.000 1.365 54 V CA 0.461 62.710 62.300 -0.086 0.000 1.044 54 V CB -0.445 31.331 31.823 -0.079 0.000 0.820 54 V HN 0.929 nan 8.190 nan 0.000 0.444 55 A N -0.944 121.791 122.820 -0.142 0.000 2.605 55 A HA 0.804 5.125 4.320 0.001 0.000 0.294 55 A C 0.237 177.739 177.584 -0.136 0.000 1.062 55 A CA 0.200 52.169 52.037 -0.113 0.000 0.682 55 A CB 0.739 19.683 19.000 -0.092 0.000 1.278 55 A HN 1.996 nan 8.150 nan 0.000 0.410 56 G N 0.055 108.801 108.800 -0.091 0.000 2.645 56 G HA2 0.460 4.421 3.960 0.001 0.000 0.239 56 G HA3 0.460 4.421 3.960 0.001 0.000 0.239 56 G C 0.224 175.080 174.900 -0.075 0.000 1.331 56 G CA 0.362 45.416 45.100 -0.077 0.000 0.890 56 G HN 2.934 nan 8.290 nan 0.000 0.572 57 S N -1.725 113.946 115.700 -0.049 0.000 2.611 57 S HA 0.936 5.407 4.470 0.001 0.000 0.268 57 S C 0.886 175.499 174.600 0.022 0.000 1.156 57 S CA 0.692 58.883 58.200 -0.015 0.000 0.817 57 S CB 1.306 64.505 63.200 -0.001 0.000 1.122 57 S HN 3.280 nan 8.310 nan 0.000 0.466 58 G N 1.562 110.403 108.800 0.069 0.000 2.593 58 G HA2 -0.183 3.778 3.960 0.001 0.000 0.237 58 G HA3 -0.183 3.778 3.960 0.001 0.000 0.237 58 G C -0.055 174.938 174.900 0.156 0.000 1.312 58 G CA 0.577 45.739 45.100 0.104 0.000 0.896 58 G HN 0.832 nan 8.290 nan 0.000 0.574 59 D N 0.329 120.823 120.400 0.157 0.000 2.264 59 D HA 0.013 4.654 4.640 0.001 0.000 0.208 59 D C 2.670 179.043 176.300 0.120 0.000 0.966 59 D CA 1.884 55.990 54.000 0.177 0.000 0.864 59 D CB -0.179 40.716 40.800 0.159 0.000 0.933 59 D HN 0.691 nan 8.370 nan 0.000 0.499 60 S N -0.708 115.036 115.700 0.073 0.000 2.575 60 S HA 0.340 4.811 4.470 0.001 0.000 0.215 60 S C 0.993 175.587 174.600 -0.010 0.000 0.966 60 S CA -0.251 57.968 58.200 0.032 0.000 0.911 60 S CB 0.087 63.296 63.200 0.015 0.000 0.780 60 S HN 0.163 nan 8.310 nan 0.000 0.514 61 A N 1.434 124.242 122.820 -0.020 0.000 2.520 61 A HA 0.368 4.689 4.320 0.001 0.000 0.235 61 A C 0.202 177.608 177.584 -0.297 0.000 1.065 61 A CA -0.007 51.920 52.037 -0.183 0.000 0.764 61 A CB 0.066 18.927 19.000 -0.231 0.000 1.002 61 A HN 0.630 nan 8.150 nan 0.000 0.502 62 E N -0.324 119.635 120.200 -0.402 0.000 2.212 62 E HA 0.566 4.916 4.350 0.001 0.000 0.268 62 E C -1.763 174.571 176.600 -0.443 0.000 0.902 62 E CA -0.191 56.040 56.400 -0.281 0.000 0.779 62 E CB 1.681 31.291 29.700 -0.150 0.000 1.172 62 E HN 0.613 nan 8.360 nan 0.000 0.409 63 Y N 0.685 121.016 120.300 0.052 0.000 2.512 63 Y HA 0.386 4.936 4.550 0.001 0.000 0.348 63 Y C -0.246 175.710 175.900 0.093 0.000 0.990 63 Y CA -0.958 57.182 58.100 0.067 0.000 1.033 63 Y CB 1.227 39.736 38.460 0.081 0.000 1.259 63 Y HN 0.274 nan 8.280 nan 0.000 0.461 64 L N 3.645 124.982 121.223 0.191 0.000 2.375 64 L HA 0.471 4.811 4.340 0.001 0.000 0.271 64 L C -0.579 176.405 176.870 0.190 0.000 1.107 64 L CA -0.436 54.465 54.840 0.101 0.000 0.806 64 L CB 0.850 42.765 42.059 -0.240 0.000 1.146 64 L HN 0.516 nan 8.230 nan 0.000 0.447 65 I N 4.191 124.886 120.570 0.208 0.000 2.405 65 I HA 0.344 4.515 4.170 0.001 0.000 0.280 65 I C -0.466 175.892 176.117 0.401 0.000 1.027 65 I CA -0.141 61.267 61.300 0.180 0.000 1.161 65 I CB 1.070 38.969 38.000 -0.167 0.000 1.300 65 I HN 0.400 nan 8.210 nan 0.000 0.463 66 I N 5.363 126.197 120.570 0.439 0.000 2.321 66 I HA 0.213 4.384 4.170 0.001 0.000 0.291 66 I C 0.534 176.864 176.117 0.354 0.000 0.998 66 I CA -0.512 61.064 61.300 0.460 0.000 1.227 66 I CB 1.123 39.324 38.000 0.335 0.000 1.368 66 I HN 0.563 nan 8.210 nan 0.000 0.466 67 N N 4.835 123.653 118.700 0.198 0.000 2.447 67 N HA 0.010 4.751 4.740 0.001 0.000 0.263 67 N C 0.895 176.263 175.510 -0.237 0.000 1.226 67 N CA 0.028 52.838 53.050 -0.400 0.000 0.906 67 N CB 1.562 39.789 38.487 -0.434 0.000 1.060 67 N HN 0.418 nan 8.380 nan 0.000 0.468 68 V N 3.481 123.217 119.914 -0.297 0.000 2.427 68 V HA -0.199 3.922 4.120 0.001 0.000 0.248 68 V C 1.999 178.020 176.094 -0.121 0.000 1.051 68 V CA 1.666 63.878 62.300 -0.146 0.000 1.048 68 V CB -0.913 30.842 31.823 -0.113 0.000 0.666 68 V HN 0.752 nan 8.190 nan 0.000 0.456 69 H N 1.074 119.997 119.070 -0.245 0.000 2.326 69 H HA -0.107 4.450 4.556 0.001 0.000 0.301 69 H C 2.420 177.620 175.328 -0.214 0.000 1.081 69 H CA 2.074 57.997 56.048 -0.208 0.000 1.334 69 H CB -0.012 29.617 29.762 -0.221 0.000 1.385 69 H HN 0.530 nan 8.280 nan 0.000 0.504 70 S N -1.799 113.734 115.700 -0.278 0.000 2.492 70 S HA 0.186 4.657 4.470 0.001 0.000 0.218 70 S C 1.932 176.204 174.600 -0.547 0.000 1.016 70 S CA 0.480 58.451 58.200 -0.382 0.000 0.916 70 S CB 0.143 63.258 63.200 -0.141 0.000 0.791 70 S HN 0.763 nan 8.310 nan 0.000 0.513 71 G N 0.181 108.774 108.800 -0.346 0.000 2.184 71 G HA2 -0.270 3.691 3.960 0.001 0.000 0.264 71 G HA3 -0.270 3.691 3.960 0.001 0.000 0.264 71 G C -0.138 174.594 174.900 -0.279 0.000 0.975 71 G CA 0.578 45.512 45.100 -0.277 0.000 0.642 71 G HN 0.550 nan 8.290 nan 0.000 0.536 72 Y N -0.291 119.963 120.300 -0.076 0.000 2.316 72 Y HA 0.668 5.218 4.550 0.001 0.000 0.324 72 Y C 0.706 176.700 175.900 0.157 0.000 1.267 72 Y CA -1.399 56.602 58.100 -0.164 0.000 1.311 72 Y CB 0.425 38.807 38.460 -0.130 0.000 1.267 72 Y HN 0.031 nan 8.280 nan 0.000 0.516 73 F N 2.000 122.152 119.950 0.337 0.000 2.408 73 F HA 0.279 4.807 4.527 0.002 0.000 0.344 73 F C -0.048 175.939 175.800 0.311 0.000 1.112 73 F CA -1.787 56.394 58.000 0.300 0.000 1.096 73 F CB 0.368 39.516 39.000 0.246 0.000 1.129 73 F HN 0.201 nan 8.300 nan 0.000 0.486 74 L N 3.476 125.005 121.223 0.510 0.000 2.584 74 L HA 0.242 4.583 4.340 0.001 0.000 0.272 74 L C -0.049 177.127 176.870 0.510 0.000 1.195 74 L CA 1.092 56.118 54.840 0.310 0.000 0.920 74 L CB -0.334 41.651 42.059 -0.124 0.000 1.173 74 L HN 0.679 nan 8.230 nan 0.000 0.489 75 T N 4.781 119.584 114.554 0.414 0.000 2.916 75 T HA 0.751 5.101 4.350 0.001 0.000 0.298 75 T C -0.584 174.305 174.700 0.315 0.000 1.031 75 T CA -0.247 62.075 62.100 0.370 0.000 0.993 75 T CB 1.619 70.623 68.868 0.226 0.000 1.045 75 T HN 0.801 nan 8.240 nan 0.000 0.454 76 A N 1.531 124.486 122.820 0.225 0.000 2.306 76 A HA 0.675 4.996 4.320 0.001 0.000 0.314 76 A C 1.244 178.852 177.584 0.041 0.000 1.164 76 A CA -0.282 51.836 52.037 0.135 0.000 0.822 76 A CB 0.503 19.539 19.000 0.060 0.000 1.130 76 A HN 0.955 nan 8.150 nan 0.000 0.496 77 T N -0.463 114.111 114.554 0.034 0.000 3.085 77 T HA 0.327 4.678 4.350 0.001 0.000 0.241 77 T C 0.547 175.202 174.700 -0.074 0.000 0.988 77 T CA 0.446 62.533 62.100 -0.022 0.000 1.117 77 T CB -0.056 68.800 68.868 -0.020 0.000 0.978 77 T HN 0.578 nan 8.240 nan 0.000 0.454 78 K N 0.914 121.259 120.400 -0.092 0.000 2.477 78 K HA 0.418 4.739 4.320 0.001 0.000 0.255 78 K C -1.104 175.515 176.600 0.030 0.000 0.952 78 K CA -0.800 55.393 56.287 -0.156 0.000 0.826 78 K CB 2.550 34.698 32.500 -0.586 0.000 1.331 78 K HN 0.069 nan 8.250 nan 0.000 0.437 79 E N 1.897 122.136 120.200 0.066 0.000 2.414 79 E HA -0.076 4.275 4.350 0.001 0.000 0.263 79 E C -0.154 176.599 176.600 0.254 0.000 1.000 79 E CA 0.597 57.072 56.400 0.124 0.000 0.914 79 E CB 0.384 30.128 29.700 0.075 0.000 0.948 79 E HN 0.646 nan 8.360 nan 0.000 0.444 80 N N 2.336 121.141 118.700 0.176 0.000 2.741 80 N HA -0.212 4.529 4.740 0.001 0.000 0.250 80 N C -1.594 173.951 175.510 0.057 0.000 1.115 80 N CA 1.141 54.256 53.050 0.108 0.000 0.724 80 N CB -1.377 37.138 38.487 0.048 0.000 1.090 80 N HN 0.479 nan 8.380 nan 0.000 0.558 81 H N -0.477 118.619 119.070 0.043 0.000 2.771 81 H HA 0.555 5.112 4.556 0.001 0.000 0.367 81 H C 0.279 175.642 175.328 0.057 0.000 1.172 81 H CA -0.548 55.527 56.048 0.045 0.000 1.186 81 H CB 0.970 30.756 29.762 0.040 0.000 1.790 81 H HN 0.143 nan 8.280 nan 0.000 0.556 82 I N 2.055 122.730 120.570 0.176 0.000 2.754 82 I HA 0.072 4.242 4.170 0.001 0.000 0.285 82 I C -0.019 176.179 176.117 0.135 0.000 1.166 82 I CA -0.230 61.147 61.300 0.128 0.000 1.417 82 I CB 0.294 38.357 38.000 0.106 0.000 1.382 82 I HN 0.407 nan 8.210 nan 0.000 0.588 83 V N 4.255 124.238 119.914 0.115 0.000 2.863 83 V HA 0.835 4.956 4.120 0.001 0.000 0.307 83 V C -0.077 176.084 176.094 0.111 0.000 1.061 83 V CA -0.015 62.358 62.300 0.122 0.000 1.024 83 V CB 1.315 33.200 31.823 0.103 0.000 1.049 83 V HN 0.887 nan 8.190 nan 0.000 0.471 84 S N 0.912 116.690 115.700 0.130 0.000 2.752 84 S HA 0.690 5.161 4.470 0.001 0.000 0.284 84 S C -0.244 174.455 174.600 0.165 0.000 1.189 84 S CA -0.069 58.210 58.200 0.131 0.000 0.835 84 S CB 1.502 64.758 63.200 0.093 0.000 1.192 84 S HN 1.802 nan 8.310 nan 0.000 0.506 85 T N -0.730 113.915 114.554 0.152 0.000 3.390 85 T HA 0.562 4.913 4.350 0.001 0.000 0.351 85 T C -2.777 171.919 174.700 -0.006 0.000 1.759 85 T CA -1.518 60.688 62.100 0.177 0.000 1.561 85 T CB 0.350 69.388 68.868 0.283 0.000 1.011 85 T HN 0.468 nan 8.240 nan 0.000 0.689 86 P HA 0.208 nan 4.420 nan 0.000 0.276 86 P C -0.418 176.673 177.300 -0.348 0.000 1.261 86 P CA -0.542 62.430 63.100 -0.214 0.000 0.800 86 P CB 0.870 32.514 31.700 -0.092 0.000 1.066 87 Q N 0.797 120.314 119.800 -0.471 0.000 2.286 87 Q HA 0.442 4.783 4.340 0.001 0.000 0.267 87 Q C -0.851 175.065 176.000 -0.140 0.000 1.028 87 Q CA 0.040 55.650 55.803 -0.321 0.000 0.901 87 Q CB -0.092 28.488 28.738 -0.263 0.000 1.183 87 Q HN 0.437 nan 8.270 nan 0.000 0.392 88 I N 1.938 122.450 120.570 -0.097 0.000 2.908 88 I HA 0.221 4.392 4.170 0.001 0.000 0.300 88 I C -0.984 175.213 176.117 0.135 0.000 1.385 88 I CA -0.574 60.744 61.300 0.031 0.000 1.004 88 I CB 2.419 40.478 38.000 0.099 0.000 1.309 88 I HN 0.641 nan 8.210 nan 0.000 0.449 89 S N 6.030 121.819 115.700 0.148 0.000 2.562 89 S HA 0.293 4.764 4.470 0.001 0.000 0.281 89 S C -1.570 173.207 174.600 0.294 0.000 1.333 89 S CA -0.893 57.424 58.200 0.195 0.000 1.052 89 S CB 0.878 64.142 63.200 0.106 0.000 0.884 89 S HN 0.531 nan 8.310 nan 0.000 0.506 90 P HA -0.017 nan 4.420 nan 0.000 0.230 90 P C 0.944 178.269 177.300 0.041 0.000 1.158 90 P CA 0.902 64.088 63.100 0.144 0.000 0.769 90 P CB -0.388 31.355 31.700 0.072 0.000 0.807 91 T N -5.361 109.227 114.554 0.057 0.000 3.086 91 T HA 0.055 4.406 4.350 0.001 0.000 0.250 91 T C 0.637 175.341 174.700 0.008 0.000 1.074 91 T CA -0.289 61.820 62.100 0.016 0.000 0.988 91 T CB -0.478 68.399 68.868 0.014 0.000 0.988 91 T HN -0.094 nan 8.240 nan 0.000 0.530 92 D N 3.490 123.909 120.400 0.031 0.000 2.371 92 D HA 0.115 4.756 4.640 0.001 0.000 0.256 92 D C -1.233 175.047 176.300 -0.034 0.000 1.193 92 D CA -1.932 52.073 54.000 0.009 0.000 0.881 92 D CB 1.903 42.726 40.800 0.039 0.000 1.143 92 D HN 0.086 nan 8.370 nan 0.000 0.473 93 P HA -0.140 nan 4.420 nan 0.000 0.222 93 P C 1.155 178.335 177.300 -0.200 0.000 1.147 93 P CA 0.716 63.742 63.100 -0.122 0.000 0.790 93 P CB 0.069 31.704 31.700 -0.108 0.000 0.780 94 S N -0.534 115.069 115.700 -0.163 0.000 2.515 94 S HA 0.089 4.560 4.470 0.001 0.000 0.231 94 S C 1.826 176.280 174.600 -0.243 0.000 0.987 94 S CA 0.685 58.754 58.200 -0.219 0.000 0.936 94 S CB -0.873 62.260 63.200 -0.112 0.000 0.766 94 S HN 0.147 nan 8.310 nan 0.000 0.528 95 A N 0.828 123.573 122.820 -0.126 0.000 2.387 95 A HA 0.424 4.744 4.320 0.001 0.000 0.234 95 A C 0.743 178.279 177.584 -0.080 0.000 1.253 95 A CA -0.623 51.431 52.037 0.030 0.000 0.894 95 A CB 0.129 19.266 19.000 0.228 0.000 0.963 95 A HN 0.440 nan 8.150 nan 0.000 0.508 96 R N -1.316 118.973 120.500 -0.353 0.000 2.664 96 R HA 0.553 4.893 4.340 0.001 0.000 0.286 96 R C -1.765 174.216 176.300 -0.532 0.000 0.967 96 R CA -0.349 55.599 56.100 -0.254 0.000 0.933 96 R CB 1.267 31.471 30.300 -0.159 0.000 1.146 96 R HN 0.430 nan 8.270 nan 0.000 0.468 97 W N 0.175 121.476 121.300 0.002 0.000 3.032 97 W HA 0.300 4.960 4.660 0.001 0.000 0.335 97 W C -0.196 176.351 176.519 0.046 0.000 1.154 97 W CA -0.636 56.708 57.345 -0.003 0.000 1.204 97 W CB 1.926 31.362 29.460 -0.040 0.000 1.416 97 W HN 0.505 nan 8.180 nan 0.000 0.521 98 T N -0.355 114.342 114.554 0.239 0.000 2.929 98 T HA 0.827 5.178 4.350 0.001 0.000 0.284 98 T C -0.779 173.989 174.700 0.114 0.000 1.014 98 T CA -0.638 61.573 62.100 0.184 0.000 1.051 98 T CB 1.268 70.195 68.868 0.099 0.000 1.028 98 T HN 0.336 nan 8.240 nan 0.000 0.485 99 I N 2.114 122.690 120.570 0.010 0.000 2.411 99 I HA 0.428 4.599 4.170 0.001 0.000 0.284 99 I C -0.111 175.941 176.117 -0.108 0.000 1.012 99 I CA -0.744 60.377 61.300 -0.299 0.000 1.119 99 I CB 1.480 38.803 38.000 -1.128 0.000 1.261 99 I HN 0.524 nan 8.210 nan 0.000 0.448 100 K N 6.639 127.075 120.400 0.060 0.000 2.371 100 K HA 0.535 4.856 4.320 0.001 0.000 0.251 100 K C -2.738 173.953 176.600 0.153 0.000 0.934 100 K CA -1.954 54.420 56.287 0.145 0.000 0.798 100 K CB 2.380 34.936 32.500 0.094 0.000 1.204 100 K HN 0.108 nan 8.250 nan 0.000 0.427 101 P HA -0.063 nan 4.420 nan 0.000 0.266 101 P C -0.073 177.100 177.300 -0.213 0.000 1.195 101 P CA 0.272 63.175 63.100 -0.328 0.000 0.768 101 P CB 0.760 32.355 31.700 -0.176 0.000 0.838 102 A N 3.043 125.678 122.820 -0.309 0.000 1.898 102 A HA 0.022 4.343 4.320 0.001 0.000 0.216 102 A C 1.000 178.490 177.584 -0.156 0.000 1.181 102 A CA 1.979 53.894 52.037 -0.205 0.000 0.620 102 A CB -0.966 17.867 19.000 -0.279 0.000 0.819 102 A HN 0.624 nan 8.150 nan 0.000 0.442 103 T N -3.995 110.459 114.554 -0.168 0.000 2.887 103 T HA 0.558 4.909 4.350 0.001 0.000 0.292 103 T C -0.033 174.623 174.700 -0.074 0.000 1.087 103 T CA -0.034 62.004 62.100 -0.105 0.000 1.009 103 T CB 1.249 70.055 68.868 -0.104 0.000 1.203 103 T HN 0.393 nan 8.240 nan 0.000 0.518 108 E N -1.668 118.482 120.200 -0.083 0.000 2.717 108 E HA 0.412 4.763 4.350 0.001 0.000 0.204 108 E C -0.617 176.008 176.600 0.041 0.000 0.911 108 E CA 0.116 56.609 56.400 0.156 0.000 1.370 108 E CB 1.206 31.011 29.700 0.175 0.000 1.315 108 E HN -0.012 nan 8.360 nan 0.000 0.643 109 V N 1.903 121.560 119.914 -0.429 0.000 2.495 109 V HA 0.504 4.624 4.120 0.001 0.000 0.298 109 V C -1.217 174.420 176.094 -0.762 0.000 1.031 109 V CA -0.652 61.373 62.300 -0.458 0.000 0.871 109 V CB 1.054 32.598 31.823 -0.465 0.000 0.988 109 V HN 0.131 nan 8.190 nan 0.000 0.432 110 F N 1.281 121.176 119.950 -0.092 0.000 2.577 110 F HA 0.698 5.226 4.527 0.002 0.000 0.318 110 F C 0.559 176.385 175.800 0.043 0.000 1.065 110 F CA -0.732 57.233 58.000 -0.058 0.000 0.929 110 F CB 2.334 41.294 39.000 -0.067 0.000 1.237 110 F HN 0.521 nan 8.300 nan 0.000 0.468 111 T N -0.581 114.093 114.554 0.199 0.000 2.929 111 T HA 0.789 5.139 4.350 0.001 0.000 0.284 111 T C -0.645 174.141 174.700 0.144 0.000 1.014 111 T CA -0.634 61.588 62.100 0.204 0.000 1.051 111 T CB 1.389 70.324 68.868 0.111 0.000 1.028 111 T HN 0.454 nan 8.240 nan 0.000 0.485 112 I N 2.809 123.432 120.570 0.088 0.000 2.466 112 I HA 0.317 4.488 4.170 0.001 0.000 0.279 112 I C -0.420 175.810 176.117 0.188 0.000 1.033 112 I CA -0.842 60.439 61.300 -0.031 0.000 1.123 112 I CB 0.874 38.606 38.000 -0.446 0.000 1.237 112 I HN 0.602 nan 8.210 nan 0.000 0.460 113 N N 5.347 124.216 118.700 0.283 0.000 2.408 113 N HA 0.230 4.971 4.740 0.001 0.000 0.280 113 N C -0.679 174.967 175.510 0.226 0.000 1.002 113 N CA -0.576 52.628 53.050 0.256 0.000 0.907 113 N CB 2.062 40.623 38.487 0.123 0.000 1.161 113 N HN 0.556 nan 8.380 nan 0.000 0.488 114 N N 1.557 120.250 118.700 -0.012 0.000 2.492 114 N HA -0.057 4.684 4.740 0.001 0.000 0.260 114 N C 1.028 176.348 175.510 -0.317 0.000 1.215 114 N CA 0.161 52.876 53.050 -0.559 0.000 0.923 114 N CB 1.266 39.364 38.487 -0.648 0.000 1.092 114 N HN 0.544 nan 8.380 nan 0.000 0.448 115 K N 1.994 122.167 120.400 -0.378 0.000 2.147 115 K HA -0.049 4.272 4.320 0.001 0.000 0.205 115 K C -0.002 176.496 176.600 -0.170 0.000 1.049 115 K CA 0.782 56.941 56.287 -0.214 0.000 0.936 115 K CB 0.147 32.524 32.500 -0.204 0.000 0.722 115 K HN 0.350 nan 8.250 nan 0.000 0.446 116 V N 2.445 122.234 119.914 -0.207 0.000 2.387 116 V HA -0.001 4.120 4.120 0.001 0.000 0.260 116 V C 0.958 176.985 176.094 -0.112 0.000 1.054 116 V CA -0.000 62.215 62.300 -0.141 0.000 0.967 116 V CB 1.133 32.871 31.823 -0.141 0.000 1.036 116 V HN 0.294 nan 8.190 nan 0.000 0.481 117 S N 3.666 119.322 115.700 -0.074 0.000 2.383 117 S HA -0.192 4.279 4.470 0.001 0.000 0.229 117 S C 1.803 176.383 174.600 -0.033 0.000 1.030 117 S CA 1.529 59.702 58.200 -0.046 0.000 1.002 117 S CB -0.090 63.092 63.200 -0.030 0.000 0.829 117 S HN 0.886 nan 8.310 nan 0.000 0.467 118 E N 1.275 121.454 120.200 -0.035 0.000 2.265 118 E HA -0.002 4.349 4.350 0.001 0.000 0.196 118 E C 1.689 178.279 176.600 -0.016 0.000 0.996 118 E CA 0.545 56.933 56.400 -0.021 0.000 0.832 118 E CB -0.301 29.385 29.700 -0.023 0.000 0.756 118 E HN 0.467 nan 8.360 nan 0.000 0.491 119 L N -0.958 120.242 121.223 -0.037 0.000 2.418 119 L HA 0.140 4.481 4.340 0.001 0.000 0.218 119 L C 1.357 178.237 176.870 0.016 0.000 1.125 119 L CA 0.307 55.132 54.840 -0.025 0.000 0.835 119 L CB -0.719 41.291 42.059 -0.081 0.000 0.953 119 L HN 0.304 nan 8.230 nan 0.000 0.454 120 G N 0.751 109.559 108.800 0.013 0.000 2.512 120 G HA2 -0.251 3.709 3.960 0.001 0.000 0.240 120 G HA3 -0.251 3.709 3.960 0.001 0.000 0.240 120 G C -0.419 174.546 174.900 0.109 0.000 1.246 120 G CA 0.126 45.258 45.100 0.054 0.000 0.919 120 G HN 0.436 nan 8.290 nan 0.000 0.577 121 Q N -1.069 118.821 119.800 0.150 0.000 2.484 121 Q HA 0.769 5.110 4.340 0.001 0.000 0.285 121 Q C -0.327 175.798 176.000 0.209 0.000 1.097 121 Q CA -1.222 54.711 55.803 0.216 0.000 0.802 121 Q CB 1.918 30.753 28.738 0.163 0.000 1.444 121 Q HN 0.722 nan 8.270 nan 0.000 0.429 122 L N 1.715 123.032 121.223 0.156 0.000 2.499 122 L HA 0.262 4.603 4.340 0.001 0.000 0.273 122 L C -0.541 176.537 176.870 0.346 0.000 1.195 122 L CA 0.536 55.411 54.840 0.059 0.000 0.882 122 L CB 0.581 42.349 42.059 -0.484 0.000 1.133 122 L HN 0.772 nan 8.230 nan 0.000 0.483 123 T N 2.233 116.955 114.554 0.280 0.000 2.971 123 T HA 0.292 4.643 4.350 0.001 0.000 0.304 123 T C -0.411 174.367 174.700 0.130 0.000 1.038 123 T CA -0.491 61.712 62.100 0.173 0.000 1.007 123 T CB 2.101 70.997 68.868 0.047 0.000 1.055 123 T HN 0.130 nan 8.240 nan 0.000 0.451 124 V N 3.731 123.651 119.914 0.009 0.000 2.455 124 V HA 0.260 4.381 4.120 0.001 0.000 0.273 124 V C 0.809 176.863 176.094 -0.067 0.000 1.045 124 V CA -0.606 61.688 62.300 -0.009 0.000 0.976 124 V CB 0.770 32.543 31.823 -0.083 0.000 0.993 124 V HN 0.758 nan 8.190 nan 0.000 0.475 125 K N 4.445 124.841 120.400 -0.007 0.000 2.511 125 K HA -0.049 4.272 4.320 0.001 0.000 0.280 125 K C 0.331 176.932 176.600 0.001 0.000 1.008 125 K CA 0.299 56.578 56.287 -0.012 0.000 1.050 125 K CB 0.018 32.529 32.500 0.020 0.000 0.889 125 K HN 0.810 nan 8.250 nan 0.000 0.484 126 D N 3.407 123.815 120.400 0.014 0.000 2.911 126 D HA -0.241 4.400 4.640 0.001 0.000 0.227 126 D C -0.633 175.823 176.300 0.260 0.000 1.164 126 D CA 1.390 55.476 54.000 0.143 0.000 0.782 126 D CB -1.639 39.223 40.800 0.102 0.000 1.094 126 D HN 0.812 nan 8.370 nan 0.000 0.425 127 Y N -2.010 118.294 120.300 0.007 0.000 3.825 127 Y HA -0.318 4.232 4.550 0.001 0.000 0.221 127 Y C 1.137 177.038 175.900 0.002 0.000 1.195 127 Y CA 0.842 58.939 58.100 -0.006 0.000 1.699 127 Y CB -2.006 36.451 38.460 -0.005 0.000 1.531 127 Y HN 0.175 nan 8.280 nan 0.000 0.640 128 S N 0.592 116.359 115.700 0.112 0.000 2.549 128 S HA 0.257 4.728 4.470 0.001 0.000 0.283 128 S C 1.215 175.856 174.600 0.068 0.000 1.320 128 S CA 0.310 58.580 58.200 0.116 0.000 1.058 128 S CB 0.667 63.929 63.200 0.104 0.000 0.882 128 S HN 0.459 nan 8.310 nan 0.000 0.498 129 T N 1.769 116.368 114.554 0.074 0.000 3.129 129 T HA 0.343 4.694 4.350 0.001 0.000 0.267 129 T C -0.083 174.441 174.700 -0.295 0.000 1.018 129 T CA -0.195 61.843 62.100 -0.104 0.000 0.903 129 T CB -0.313 68.459 68.868 -0.161 0.000 1.067 129 T HN 0.659 nan 8.240 nan 0.000 0.549 130 H N 0.715 119.774 119.070 -0.018 0.000 2.621 130 H HA 0.669 5.226 4.556 0.001 0.000 0.360 130 H C 0.035 175.343 175.328 -0.033 0.000 1.163 130 H CA -0.609 55.420 56.048 -0.031 0.000 1.194 130 H CB 1.674 31.419 29.762 -0.028 0.000 1.649 130 H HN 0.135 nan 8.280 nan 0.000 0.532 131 S N 0.771 116.488 115.700 0.029 0.000 2.558 131 S HA 0.292 4.763 4.470 0.001 0.000 0.288 131 S C 1.283 175.895 174.600 0.019 0.000 1.318 131 S CA 0.966 59.135 58.200 -0.051 0.000 1.056 131 S CB -0.384 62.663 63.200 -0.254 0.000 0.853 131 S HN 1.105 nan 8.310 nan 0.000 0.505 132 G N 1.989 110.839 108.800 0.084 0.000 2.141 132 G HA2 -0.053 3.907 3.960 0.001 0.000 0.231 132 G HA3 -0.053 3.907 3.960 0.001 0.000 0.231 132 G C 0.115 175.086 174.900 0.117 0.000 0.984 132 G CA 0.049 45.230 45.100 0.136 0.000 0.660 132 G HN 1.337 nan 8.290 nan 0.000 0.525 133 A N 0.208 123.095 122.820 0.111 0.000 2.363 133 A HA 0.586 4.906 4.320 0.001 0.000 0.270 133 A C 0.261 177.907 177.584 0.104 0.000 1.121 133 A CA -0.151 51.943 52.037 0.095 0.000 0.800 133 A CB 0.440 19.491 19.000 0.085 0.000 1.052 133 A HN 0.230 nan 8.150 nan 0.000 0.493 134 D N 0.926 121.378 120.400 0.086 0.000 2.443 134 D HA 0.311 4.952 4.640 0.001 0.000 0.239 134 D C -0.218 176.136 176.300 0.091 0.000 1.136 134 D CA 0.479 54.531 54.000 0.087 0.000 0.879 134 D CB 1.001 41.842 40.800 0.067 0.000 1.195 134 D HN 0.137 nan 8.370 nan 0.000 0.443 135 V N 3.729 123.701 119.914 0.097 0.000 2.370 135 V HA 0.319 4.440 4.120 0.001 0.000 0.283 135 V C 0.428 176.569 176.094 0.079 0.000 1.023 135 V CA -0.659 61.701 62.300 0.101 0.000 0.857 135 V CB 0.975 32.848 31.823 0.083 0.000 0.985 135 V HN 0.291 nan 8.190 nan 0.000 0.443 136 L N 3.591 124.866 121.223 0.087 0.000 2.332 136 L HA 0.666 5.007 4.340 0.001 0.000 0.269 136 L C 0.366 177.306 176.870 0.116 0.000 1.016 136 L CA -0.563 54.333 54.840 0.094 0.000 0.809 136 L CB 2.058 44.158 42.059 0.069 0.000 1.280 136 L HN 0.689 nan 8.230 nan 0.000 0.447 137 S N 0.360 116.149 115.700 0.149 0.000 2.448 137 S HA 0.816 5.287 4.470 0.001 0.000 0.320 137 S C -0.490 174.188 174.600 0.130 0.000 1.071 137 S CA -0.640 57.668 58.200 0.180 0.000 1.113 137 S CB 1.339 64.672 63.200 0.222 0.000 0.972 137 S HN 0.737 nan 8.310 nan 0.000 0.465 138 A N 2.820 125.705 122.820 0.109 0.000 2.498 138 A HA 0.824 5.145 4.320 0.001 0.000 0.298 138 A C 0.067 177.690 177.584 0.065 0.000 1.075 138 A CA -0.899 51.184 52.037 0.076 0.000 0.714 138 A CB 1.207 20.236 19.000 0.049 0.000 1.299 138 A HN 0.733 nan 8.150 nan 0.000 0.407 139 S N 0.851 116.581 115.700 0.050 0.000 2.558 139 S HA 0.383 4.854 4.470 0.001 0.000 0.288 139 S C 0.801 175.424 174.600 0.038 0.000 1.318 139 S CA 0.251 58.476 58.200 0.041 0.000 1.056 139 S CB 0.531 63.751 63.200 0.033 0.000 0.853 139 S HN 1.508 nan 8.310 nan 0.000 0.505 140 A N 2.801 125.644 122.820 0.038 0.000 2.520 140 A HA 0.202 4.523 4.320 0.001 0.000 0.245 140 A C 0.784 178.383 177.584 0.025 0.000 1.072 140 A CA 0.122 52.178 52.037 0.033 0.000 0.761 140 A CB 0.054 19.073 19.000 0.032 0.000 1.004 140 A HN 0.892 nan 8.150 nan 0.000 0.499 141 K N 0.816 121.229 120.400 0.022 0.000 2.520 141 K HA 0.122 4.443 4.320 0.001 0.000 0.206 141 K C 0.298 176.911 176.600 0.021 0.000 1.122 141 K CA 0.663 56.966 56.287 0.026 0.000 1.045 141 K CB 0.550 33.075 32.500 0.041 0.000 0.932 141 K HN 1.187 nan 8.250 nan 0.000 0.571 142 T N -1.348 113.209 114.554 0.006 0.000 4.096 142 T HA -0.265 4.086 4.350 0.001 0.000 0.343 142 T C -0.014 174.680 174.700 -0.009 0.000 0.756 142 T CA 0.598 62.691 62.100 -0.012 0.000 1.914 142 T CB -2.319 66.542 68.868 -0.013 0.000 1.873 142 T HN 0.264 nan 8.240 nan 0.000 0.850 143 A N -0.161 122.660 122.820 0.003 0.000 2.295 143 A HA 0.673 4.994 4.320 0.001 0.000 0.318 143 A C 1.102 178.677 177.584 -0.016 0.000 1.134 143 A CA -0.143 51.923 52.037 0.048 0.000 0.827 143 A CB 0.755 19.814 19.000 0.099 0.000 1.136 143 A HN 0.326 nan 8.150 nan 0.000 0.493 144 D N 0.590 121.025 120.400 0.057 0.000 2.264 144 D HA -0.128 4.513 4.640 0.001 0.000 0.208 144 D C 1.268 177.545 176.300 -0.039 0.000 0.966 144 D CA 1.501 55.515 54.000 0.023 0.000 0.864 144 D CB 0.029 40.946 40.800 0.196 0.000 0.933 144 D HN 0.696 nan 8.370 nan 0.000 0.499 145 N N 0.359 118.999 118.700 -0.101 0.000 2.449 145 N HA -0.106 4.635 4.740 0.001 0.000 0.191 145 N C 0.591 175.911 175.510 -0.317 0.000 1.161 145 N CA 0.274 53.155 53.050 -0.281 0.000 0.863 145 N CB -0.106 38.096 38.487 -0.473 0.000 0.980 145 N HN 0.239 nan 8.380 nan 0.000 0.458 146 Q N -0.384 119.275 119.800 -0.233 0.000 2.159 146 Q HA 0.256 4.597 4.340 0.001 0.000 0.217 146 Q C -0.528 175.391 176.000 -0.136 0.000 0.818 146 Q CA -0.090 55.664 55.803 -0.081 0.000 1.008 146 Q CB 0.819 29.554 28.738 -0.004 0.000 1.148 146 Q HN 0.265 nan 8.270 nan 0.000 0.491 147 K N 0.221 120.348 120.400 -0.456 0.000 2.203 147 K HA 0.505 4.826 4.320 0.001 0.000 0.251 147 K C -1.385 174.774 176.600 -0.735 0.000 0.944 147 K CA -0.384 55.638 56.287 -0.441 0.000 0.829 147 K CB 1.356 33.505 32.500 -0.586 0.000 1.125 147 K HN -0.079 nan 8.250 nan 0.000 0.430 148 W N 1.092 122.293 121.300 -0.166 0.000 3.127 148 W HA 0.348 5.008 4.660 0.001 0.000 0.330 148 W C -0.993 175.471 176.519 -0.091 0.000 1.187 148 W CA -0.582 56.676 57.345 -0.145 0.000 1.198 148 W CB 0.833 30.180 29.460 -0.188 0.000 1.408 148 W HN 0.402 nan 8.180 nan 0.000 0.529 149 Y N 1.076 121.549 120.300 0.288 0.000 2.376 149 Y HA 0.604 5.155 4.550 0.002 0.000 0.325 149 Y C -0.340 175.624 175.900 0.108 0.000 1.199 149 Y CA -0.940 57.342 58.100 0.304 0.000 1.206 149 Y CB 0.884 39.475 38.460 0.220 0.000 1.229 149 Y HN 0.097 nan 8.280 nan 0.000 0.480 150 F N 1.536 121.677 119.950 0.317 0.000 2.427 150 F HA 0.256 4.784 4.527 0.001 0.000 0.348 150 F C -0.352 175.639 175.800 0.317 0.000 1.125 150 F CA -1.067 57.009 58.000 0.127 0.000 0.989 150 F CB 1.190 40.013 39.000 -0.295 0.000 1.165 150 F HN 0.377 nan 8.300 nan 0.000 0.442 151 D N 3.261 123.940 120.400 0.465 0.000 2.414 151 D HA 0.453 5.094 4.640 0.001 0.000 0.232 151 D C -0.475 176.065 176.300 0.400 0.000 1.070 151 D CA -0.282 53.940 54.000 0.371 0.000 0.839 151 D CB 1.619 42.549 40.800 0.215 0.000 1.079 151 D HN 0.611 nan 8.370 nan 0.000 0.521 152 A N 4.299 127.299 122.820 0.300 0.000 2.520 152 A HA 0.395 4.716 4.320 0.001 0.000 0.245 152 A C 0.305 177.894 177.584 0.007 0.000 1.072 152 A CA 0.285 52.325 52.037 0.005 0.000 0.761 152 A CB 0.305 19.268 19.000 -0.062 0.000 1.004 152 A HN 0.486 nan 8.150 nan 0.000 0.499 153 K N 0.000 120.369 120.400 -0.052 0.000 2.780 153 K HA 0.000 4.321 4.320 0.001 0.000 0.191 153 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 153 K CB 0.000 32.529 32.500 0.048 0.000 1.064 153 K HN 0.000 nan 8.250 nan 0.000 0.543