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 2avy_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTRL IERLGLRR 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.637 174.600 0.062 0.000 1.055 1 S CA 0.000 58.221 58.200 0.036 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 L N 1.927 123.175 121.223 0.042 0.000 2.724 2 L HA 0.582 4.923 4.340 0.000 0.000 0.258 2 L C -1.120 175.757 176.870 0.011 0.000 0.967 2 L CA -0.171 54.690 54.840 0.035 0.000 0.891 2 L CB 2.001 44.084 42.059 0.039 0.000 1.456 2 L HN 0.668 nan 8.230 nan 0.000 0.416 3 S N -0.419 115.277 115.700 -0.007 0.000 2.537 3 S HA 0.225 4.695 4.470 0.000 0.000 0.275 3 S C 1.108 175.705 174.600 -0.005 0.000 1.272 3 S CA 0.135 58.328 58.200 -0.011 0.000 1.050 3 S CB 1.465 64.650 63.200 -0.026 0.000 0.961 3 S HN 0.842 nan 8.310 nan 0.000 0.496 4 T N 0.208 114.761 114.554 -0.002 0.000 2.665 4 T HA -0.199 4.151 4.350 0.000 0.000 0.268 4 T C 1.261 175.962 174.700 0.001 0.000 1.035 4 T CA 1.588 63.689 62.100 0.002 0.000 1.151 4 T CB -0.965 67.904 68.868 0.001 0.000 0.862 4 T HN 0.762 nan 8.240 nan 0.000 0.438 5 E N 0.978 121.176 120.200 -0.004 0.000 2.455 5 E HA 0.029 4.380 4.350 0.000 0.000 0.202 5 E C 2.083 178.680 176.600 -0.005 0.000 1.045 5 E CA 0.695 57.091 56.400 -0.006 0.000 0.872 5 E CB -0.174 29.520 29.700 -0.010 0.000 0.792 5 E HN 0.787 nan 8.360 nan 0.000 0.542 6 A N 0.129 122.946 122.820 -0.004 0.000 1.969 6 A HA -0.019 4.301 4.320 0.000 0.000 0.205 6 A C 2.290 179.885 177.584 0.018 0.000 1.364 6 A CA 0.734 52.772 52.037 0.000 0.000 0.756 6 A CB -0.391 18.599 19.000 -0.016 0.000 0.988 6 A HN 0.241 nan 8.150 nan 0.000 0.490 7 T N 0.122 114.686 114.554 0.018 0.000 2.652 7 T HA -0.068 4.282 4.350 0.000 0.000 0.267 7 T C 1.989 176.709 174.700 0.032 0.000 1.039 7 T CA 1.695 63.812 62.100 0.028 0.000 1.153 7 T CB -0.771 68.110 68.868 0.022 0.000 0.863 7 T HN 0.574 nan 8.240 nan 0.000 0.428 8 A N 1.433 124.266 122.820 0.022 0.000 2.172 8 A HA 0.043 4.363 4.320 0.000 0.000 0.216 8 A C 2.250 179.847 177.584 0.021 0.000 1.154 8 A CA 1.489 53.538 52.037 0.021 0.000 0.701 8 A CB -0.626 18.382 19.000 0.012 0.000 0.789 8 A HN 0.612 nan 8.150 nan 0.000 0.465 9 K N -0.018 120.395 120.400 0.021 0.000 2.020 9 K HA 0.030 4.350 4.320 0.000 0.000 0.206 9 K C 1.926 178.543 176.600 0.029 0.000 1.038 9 K CA 1.105 57.401 56.287 0.016 0.000 0.947 9 K CB -0.339 32.166 32.500 0.010 0.000 0.744 9 K HN 0.362 nan 8.250 nan 0.000 0.442 10 I N 1.187 121.794 120.570 0.061 0.000 2.248 10 I HA -0.245 3.925 4.170 0.000 0.000 0.248 10 I C 2.069 178.283 176.117 0.162 0.000 1.107 10 I CA 1.162 62.538 61.300 0.127 0.000 1.373 10 I CB -0.107 38.013 38.000 0.199 0.000 1.055 10 I HN 0.165 nan 8.210 nan 0.000 0.418 11 V N 0.647 120.633 119.914 0.120 0.000 2.380 11 V HA -0.300 3.821 4.120 0.000 0.000 0.251 11 V C 2.040 178.183 176.094 0.082 0.000 1.063 11 V CA 2.616 64.983 62.300 0.112 0.000 1.055 11 V CB -0.395 31.468 31.823 0.066 0.000 0.657 11 V HN 0.614 nan 8.190 nan 0.000 0.455 12 S N -0.336 115.386 115.700 0.037 0.000 2.710 12 S HA 0.151 4.622 4.470 0.000 0.000 0.224 12 S C 1.160 175.731 174.600 -0.049 0.000 0.948 12 S CA 0.207 58.408 58.200 0.001 0.000 0.949 12 S CB -0.100 63.096 63.200 -0.006 0.000 0.778 12 S HN 0.766 nan 8.310 nan 0.000 0.498 13 E N -0.670 119.477 120.200 -0.089 0.000 2.474 13 E HA 0.192 4.543 4.350 0.000 0.000 0.215 13 E C 0.243 176.556 176.600 -0.479 0.000 0.867 13 E CA 0.315 56.531 56.400 -0.306 0.000 1.135 13 E CB 0.260 29.693 29.700 -0.446 0.000 1.147 13 E HN 0.513 nan 8.360 nan 0.000 0.534 14 F N 0.865 120.818 119.950 0.005 0.000 2.752 14 F HA 0.260 4.787 4.527 0.000 0.000 0.310 14 F C 1.454 177.260 175.800 0.011 0.000 1.097 14 F CA -0.324 57.681 58.000 0.007 0.000 1.238 14 F CB 0.719 39.724 39.000 0.008 0.000 1.061 14 F HN -0.131 nan 8.300 nan 0.000 0.591 15 G N 0.972 109.865 108.800 0.156 0.000 2.313 15 G HA2 0.084 4.044 3.960 0.000 0.000 0.250 15 G HA3 0.084 4.044 3.960 0.000 0.000 0.250 15 G C 0.693 175.632 174.900 0.065 0.000 1.281 15 G CA -0.430 44.730 45.100 0.100 0.000 0.917 15 G HN 0.291 nan 8.290 nan 0.000 0.501 16 R N 1.476 122.015 120.500 0.065 0.000 2.339 16 R HA 0.064 4.404 4.340 0.000 0.000 0.199 16 R C 0.335 176.655 176.300 0.032 0.000 1.018 16 R CA 1.034 57.163 56.100 0.047 0.000 1.036 16 R CB -0.052 30.279 30.300 0.051 0.000 0.899 16 R HN 0.808 nan 8.270 nan 0.000 0.473 17 D N -1.127 119.292 120.400 0.030 0.000 4.604 17 D HA 0.260 4.901 4.640 0.000 0.000 0.312 17 D C -0.972 175.339 176.300 0.018 0.000 1.721 17 D CA -0.640 53.372 54.000 0.021 0.000 0.977 17 D CB 0.153 40.966 40.800 0.022 0.000 1.490 17 D HN -0.077 nan 8.370 nan 0.000 0.681 18 A N -0.339 122.491 122.820 0.017 0.000 2.356 18 A HA 0.588 4.908 4.320 0.000 0.000 0.310 18 A C -0.064 177.530 177.584 0.017 0.000 1.075 18 A CA -0.130 51.915 52.037 0.014 0.000 0.746 18 A CB 0.843 19.848 19.000 0.009 0.000 1.221 18 A HN 0.640 nan 8.150 nan 0.000 0.443 19 N N 0.688 119.399 118.700 0.019 0.000 2.725 19 N HA -0.177 4.563 4.740 0.000 0.000 0.249 19 N C -0.516 175.008 175.510 0.022 0.000 1.103 19 N CA 1.408 54.469 53.050 0.019 0.000 0.707 19 N CB -0.765 37.730 38.487 0.014 0.000 1.043 19 N HN 0.788 nan 8.380 nan 0.000 0.553 20 D N -1.649 118.769 120.400 0.029 0.000 2.994 20 D HA 0.105 4.745 4.640 0.000 0.000 0.240 20 D C 1.325 177.645 176.300 0.034 0.000 1.195 20 D CA 0.256 54.275 54.000 0.031 0.000 0.957 20 D CB -0.552 40.270 40.800 0.038 0.000 1.105 20 D HN 0.376 nan 8.370 nan 0.000 0.477 21 T N -3.697 110.873 114.554 0.028 0.000 3.118 21 T HA -0.081 4.269 4.350 0.000 0.000 0.269 21 T C 1.739 176.449 174.700 0.017 0.000 1.166 21 T CA 0.743 62.858 62.100 0.026 0.000 1.073 21 T CB -0.144 68.736 68.868 0.019 0.000 0.884 21 T HN 0.352 nan 8.240 nan 0.000 0.550 22 G N 1.137 109.946 108.800 0.014 0.000 2.437 22 G HA2 0.095 4.056 3.960 0.000 0.000 0.212 22 G HA3 0.095 4.056 3.960 0.000 0.000 0.212 22 G C 0.619 175.521 174.900 0.004 0.000 1.174 22 G CA 0.175 45.276 45.100 0.002 0.000 0.811 22 G HN 0.629 nan 8.290 nan 0.000 0.537 23 S N 1.151 116.865 115.700 0.023 0.000 3.129 23 S HA -0.030 4.440 4.470 0.000 0.000 0.371 23 S C 2.098 176.714 174.600 0.027 0.000 1.196 23 S CA 1.154 59.377 58.200 0.038 0.000 0.989 23 S CB 0.278 63.514 63.200 0.060 0.000 0.695 23 S HN 0.658 nan 8.310 nan 0.000 0.499 24 T N 2.702 117.276 114.554 0.034 0.000 2.635 24 T HA -0.222 4.129 4.350 0.000 0.000 0.267 24 T C 1.457 176.162 174.700 0.009 0.000 1.040 24 T CA 1.666 63.781 62.100 0.024 0.000 1.156 24 T CB -0.801 68.124 68.868 0.096 0.000 0.863 24 T HN 0.765 nan 8.240 nan 0.000 0.430 25 E N 0.561 120.784 120.200 0.038 0.000 2.169 25 E HA -0.141 4.209 4.350 0.000 0.000 0.202 25 E C 2.032 178.588 176.600 -0.074 0.000 1.016 25 E CA 1.547 57.953 56.400 0.009 0.000 0.817 25 E CB -0.451 29.313 29.700 0.106 0.000 0.736 25 E HN 0.516 nan 8.360 nan 0.000 0.462 26 V N 0.029 119.952 119.914 0.016 0.000 2.251 26 V HA -0.239 3.882 4.120 0.000 0.000 0.237 26 V C 2.450 178.512 176.094 -0.052 0.000 1.040 26 V CA 1.920 64.239 62.300 0.031 0.000 1.005 26 V CB -0.930 30.945 31.823 0.087 0.000 0.645 26 V HN 0.381 nan 8.190 nan 0.000 0.458 27 Q N 0.163 119.948 119.800 -0.025 0.000 2.103 27 Q HA -0.282 4.058 4.340 0.000 0.000 0.213 27 Q C 2.173 178.133 176.000 -0.067 0.000 1.008 27 Q CA 3.319 59.102 55.803 -0.034 0.000 0.879 27 Q CB -0.424 28.296 28.738 -0.029 0.000 0.946 27 Q HN 0.445 nan 8.270 nan 0.000 0.413 28 V N 1.322 121.185 119.914 -0.085 0.000 2.231 28 V HA -0.355 3.765 4.120 0.000 0.000 0.248 28 V C 2.541 178.535 176.094 -0.168 0.000 1.054 28 V CA 2.255 64.494 62.300 -0.103 0.000 1.015 28 V CB -1.416 30.352 31.823 -0.093 0.000 0.638 28 V HN 0.620 nan 8.190 nan 0.000 0.444 29 A N -0.421 122.207 122.820 -0.319 0.000 1.908 29 A HA -0.217 4.104 4.320 0.000 0.000 0.218 29 A C 2.163 179.622 177.584 -0.208 0.000 1.181 29 A CA 2.130 53.892 52.037 -0.458 0.000 0.627 29 A CB -0.646 17.614 19.000 -1.233 0.000 0.818 29 A HN 0.480 nan 8.150 nan 0.000 0.445 30 L N -0.681 120.468 121.223 -0.123 0.000 2.187 30 L HA -0.118 4.222 4.340 0.000 0.000 0.213 30 L C 2.023 178.884 176.870 -0.014 0.000 1.100 30 L CA 1.359 56.183 54.840 -0.026 0.000 0.765 30 L CB -0.275 41.783 42.059 -0.002 0.000 0.904 30 L HN 0.272 nan 8.230 nan 0.000 0.437 31 L N -1.227 119.976 121.223 -0.034 0.000 2.095 31 L HA -0.108 4.232 4.340 0.000 0.000 0.204 31 L C 2.379 179.249 176.870 -0.001 0.000 1.080 31 L CA 1.765 56.598 54.840 -0.011 0.000 0.759 31 L CB -1.699 40.348 42.059 -0.021 0.000 0.914 31 L HN 0.288 nan 8.230 nan 0.000 0.439 32 T N 0.515 115.054 114.554 -0.025 0.000 2.699 32 T HA -0.207 4.144 4.350 0.000 0.000 0.268 32 T C 1.989 176.707 174.700 0.031 0.000 1.036 32 T CA 1.470 63.565 62.100 -0.008 0.000 1.147 32 T CB -0.216 68.631 68.868 -0.036 0.000 0.862 32 T HN 0.420 nan 8.240 nan 0.000 0.446 33 A N 1.403 124.246 122.820 0.038 0.000 1.842 33 A HA -0.238 4.082 4.320 0.000 0.000 0.217 33 A C 2.253 179.908 177.584 0.118 0.000 1.206 33 A CA 2.087 54.166 52.037 0.071 0.000 0.630 33 A CB -1.085 17.951 19.000 0.059 0.000 0.839 33 A HN 0.545 nan 8.150 nan 0.000 0.447 34 Q N -0.706 119.161 119.800 0.111 0.000 2.308 34 Q HA -0.171 4.170 4.340 0.000 0.000 0.209 34 Q C 1.871 177.961 176.000 0.150 0.000 0.985 34 Q CA 1.448 57.343 55.803 0.154 0.000 0.881 34 Q CB -0.244 28.559 28.738 0.109 0.000 0.917 34 Q HN 0.778 nan 8.270 nan 0.000 0.443 35 I N -0.136 120.499 120.570 0.108 0.000 2.270 35 I HA -0.234 3.936 4.170 0.000 0.000 0.239 35 I C 1.732 177.914 176.117 0.107 0.000 1.080 35 I CA 1.087 62.441 61.300 0.090 0.000 1.383 35 I CB -0.311 37.714 38.000 0.042 0.000 1.097 35 I HN 0.283 nan 8.210 nan 0.000 0.420 36 N N -0.118 118.643 118.700 0.103 0.000 2.104 36 N HA -0.291 4.450 4.740 0.000 0.000 0.190 36 N C 1.926 177.532 175.510 0.160 0.000 1.024 36 N CA 1.291 54.405 53.050 0.108 0.000 0.853 36 N CB -0.262 38.280 38.487 0.091 0.000 1.008 36 N HN 0.344 nan 8.380 nan 0.000 0.424 37 H N 1.114 120.233 119.070 0.081 0.000 2.387 37 H HA 0.021 4.578 4.556 0.000 0.000 0.299 37 H C 1.830 177.235 175.328 0.129 0.000 1.090 37 H CA 1.278 57.377 56.048 0.085 0.000 1.332 37 H CB -0.304 29.495 29.762 0.062 0.000 1.386 37 H HN 0.165 nan 8.280 nan 0.000 0.516 38 L N -0.041 121.180 121.223 -0.004 0.000 2.217 38 L HA -0.111 4.229 4.340 0.000 0.000 0.211 38 L C 2.675 179.722 176.870 0.296 0.000 1.107 38 L CA 1.253 56.144 54.840 0.086 0.000 0.783 38 L CB -0.380 41.891 42.059 0.353 0.000 0.919 38 L HN 0.395 nan 8.230 nan 0.000 0.442 39 Q N 0.162 120.094 119.800 0.220 0.000 2.181 39 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 39 Q C 2.057 178.149 176.000 0.154 0.000 0.980 39 Q CA 1.756 57.673 55.803 0.191 0.000 0.862 39 Q CB -0.163 28.636 28.738 0.101 0.000 0.905 39 Q HN 0.492 nan 8.270 nan 0.000 0.429 40 G N -0.789 108.080 108.800 0.115 0.000 2.464 40 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 40 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 40 G C 1.128 176.083 174.900 0.092 0.000 1.138 40 G CA 0.833 45.989 45.100 0.093 0.000 0.793 40 G HN 0.524 nan 8.290 nan 0.000 0.539 41 H N 0.279 119.315 119.070 -0.057 0.000 2.333 41 H HA 0.084 4.640 4.556 0.000 0.000 0.302 41 H C 1.912 177.166 175.328 -0.124 0.000 1.075 41 H CA 0.929 56.880 56.048 -0.161 0.000 1.348 41 H CB -0.556 28.957 29.762 -0.414 0.000 1.393 41 H HN 0.287 nan 8.280 nan 0.000 0.509 42 F N 0.566 120.296 119.950 -0.367 0.000 2.451 42 F HA 0.039 4.567 4.527 0.001 0.000 0.299 42 F C 2.684 178.394 175.800 -0.151 0.000 1.101 42 F CA 0.742 58.523 58.000 -0.366 0.000 1.436 42 F CB -0.450 38.415 39.000 -0.226 0.000 1.074 42 F HN 0.376 nan 8.300 nan 0.000 0.553 43 A N -0.566 122.298 122.820 0.073 0.000 1.972 43 A HA -0.162 4.158 4.320 0.000 0.000 0.219 43 A C 1.220 178.817 177.584 0.021 0.000 1.169 43 A CA 1.020 53.088 52.037 0.052 0.000 0.635 43 A CB -0.485 18.546 19.000 0.051 0.000 0.810 43 A HN 0.397 nan 8.150 nan 0.000 0.446 44 E N -2.932 117.284 120.200 0.028 0.000 2.232 44 E HA 0.436 4.786 4.350 0.000 0.000 0.265 44 E C 0.460 177.083 176.600 0.039 0.000 1.001 44 E CA -0.288 56.092 56.400 -0.035 0.000 0.870 44 E CB 0.518 30.166 29.700 -0.086 0.000 1.175 44 E HN 0.490 nan 8.360 nan 0.000 0.407 45 H N 1.258 120.281 119.070 -0.080 0.000 4.884 45 H HA -0.348 4.208 4.556 0.000 0.000 0.061 45 H C 0.963 176.231 175.328 -0.099 0.000 0.590 45 H CA 2.031 58.024 56.048 -0.090 0.000 0.961 45 H CB -1.179 28.508 29.762 -0.126 0.000 0.443 45 H HN 0.766 nan 8.280 nan 0.000 0.794 46 K N -1.969 118.449 120.400 0.030 0.000 10.392 46 K HA -0.386 3.934 4.320 0.000 0.000 0.519 46 K C 1.209 177.733 176.600 -0.126 0.000 0.376 46 K CA 2.081 58.359 56.287 -0.015 0.000 1.951 46 K CB -1.360 31.132 32.500 -0.013 0.000 0.744 46 K HN 0.390 nan 8.250 nan 0.000 1.160 47 K N 1.512 121.827 120.400 -0.141 0.000 2.366 47 K HA -0.148 4.173 4.320 0.000 0.000 0.202 47 K C 0.458 176.821 176.600 -0.396 0.000 1.045 47 K CA 1.249 57.365 56.287 -0.284 0.000 0.934 47 K CB -0.319 32.136 32.500 -0.076 0.000 0.746 47 K HN 0.273 nan 8.250 nan 0.000 0.470 48 D N 0.718 121.007 120.400 -0.185 0.000 2.441 48 D HA -0.053 4.587 4.640 0.000 0.000 0.243 48 D C 0.702 176.998 176.300 -0.007 0.000 1.257 48 D CA 0.320 54.283 54.000 -0.063 0.000 1.027 48 D CB 0.163 40.914 40.800 -0.082 0.000 1.084 48 D HN 0.168 nan 8.370 nan 0.000 0.514 49 H N 2.226 121.399 119.070 0.173 0.000 2.355 49 H HA -0.050 4.507 4.556 0.000 0.000 0.303 49 H C 1.201 176.577 175.328 0.081 0.000 1.061 49 H CA 0.945 57.048 56.048 0.092 0.000 1.368 49 H CB -0.158 29.586 29.762 -0.029 0.000 1.412 49 H HN 0.591 nan 8.280 nan 0.000 0.523 50 H N 0.109 119.300 119.070 0.201 0.000 2.518 50 H HA -0.065 4.491 4.556 0.000 0.000 0.294 50 H C 2.099 177.511 175.328 0.140 0.000 1.083 50 H CA 1.332 57.460 56.048 0.133 0.000 1.264 50 H CB 0.175 29.991 29.762 0.089 0.000 1.370 50 H HN 0.119 nan 8.280 nan 0.000 0.560 51 S N -0.859 115.020 115.700 0.298 0.000 2.470 51 S HA 0.026 4.497 4.470 0.000 0.000 0.222 51 S C 2.014 176.900 174.600 0.477 0.000 1.024 51 S CA 0.205 58.595 58.200 0.317 0.000 0.931 51 S CB 0.290 63.625 63.200 0.224 0.000 0.791 51 S HN 0.331 nan 8.310 nan 0.000 0.513 52 R N 1.401 122.161 120.500 0.434 0.000 2.148 52 R HA 0.168 4.508 4.340 0.000 0.000 0.223 52 R C 2.382 178.683 176.300 0.002 0.000 1.088 52 R CA 0.615 56.744 56.100 0.049 0.000 0.985 52 R CB -0.035 30.227 30.300 -0.064 0.000 0.880 52 R HN 0.010 nan 8.270 nan 0.000 0.451 53 R N -0.086 120.452 120.500 0.063 0.000 2.091 53 R HA -0.070 4.270 4.340 0.000 0.000 0.238 53 R C 1.960 178.278 176.300 0.030 0.000 1.136 53 R CA 1.829 57.942 56.100 0.021 0.000 0.959 53 R CB -0.839 29.473 30.300 0.019 0.000 0.856 53 R HN 0.441 nan 8.270 nan 0.000 0.437 54 G N 0.703 109.549 108.800 0.075 0.000 2.421 54 G HA2 -0.213 3.748 3.960 0.000 0.000 0.217 54 G HA3 -0.213 3.748 3.960 0.000 0.000 0.217 54 G C 1.465 176.398 174.900 0.056 0.000 1.143 54 G CA 0.435 45.578 45.100 0.071 0.000 0.784 54 G HN 0.313 nan 8.290 nan 0.000 0.541 55 L N 0.650 121.907 121.223 0.057 0.000 1.989 55 L HA 0.034 4.375 4.340 0.000 0.000 0.211 55 L C 2.661 179.494 176.870 -0.062 0.000 1.071 55 L CA 1.584 56.413 54.840 -0.018 0.000 0.749 55 L CB -0.592 41.315 42.059 -0.252 0.000 0.890 55 L HN 0.192 nan 8.230 nan 0.000 0.431 56 L N -0.538 120.635 121.223 -0.083 0.000 2.079 56 L HA -0.200 4.140 4.340 0.000 0.000 0.210 56 L C 2.858 179.708 176.870 -0.034 0.000 1.081 56 L CA 1.201 56.001 54.840 -0.068 0.000 0.752 56 L CB -0.780 41.239 42.059 -0.067 0.000 0.896 56 L HN 0.391 nan 8.230 nan 0.000 0.433 57 R N 1.462 121.952 120.500 -0.016 0.000 2.103 57 R HA -0.216 4.125 4.340 0.000 0.000 0.234 57 R C 2.305 178.602 176.300 -0.004 0.000 1.132 57 R CA 2.557 58.654 56.100 -0.005 0.000 0.925 57 R CB -0.627 29.678 30.300 0.008 0.000 0.842 57 R HN 0.434 nan 8.270 nan 0.000 0.430 58 M N -0.153 119.449 119.600 0.003 0.000 2.267 58 M HA -0.098 4.382 4.480 0.000 0.000 0.263 58 M C 2.166 178.463 176.300 -0.004 0.000 1.063 58 M CA 1.557 56.859 55.300 0.004 0.000 1.090 58 M CB -0.613 31.997 32.600 0.018 0.000 1.392 58 M HN -0.093 nan 8.290 nan 0.000 0.422 59 V N 1.704 121.610 119.914 -0.013 0.000 2.244 59 V HA -0.229 3.891 4.120 0.000 0.000 0.244 59 V C 2.969 179.056 176.094 -0.011 0.000 1.042 59 V CA 2.382 64.671 62.300 -0.018 0.000 1.006 59 V CB -0.913 30.889 31.823 -0.035 0.000 0.641 59 V HN 0.718 nan 8.190 nan 0.000 0.446 60 S N 0.191 115.884 115.700 -0.012 0.000 2.368 60 S HA -0.356 4.114 4.470 0.000 0.000 0.225 60 S C 2.031 176.630 174.600 -0.001 0.000 1.030 60 S CA 1.921 60.118 58.200 -0.006 0.000 0.999 60 S CB -0.676 62.518 63.200 -0.010 0.000 0.844 60 S HN 0.673 nan 8.310 nan 0.000 0.459 61 Q N 1.576 121.374 119.800 -0.004 0.000 2.181 61 Q HA -0.178 4.163 4.340 0.000 0.000 0.205 61 Q C 2.425 178.424 176.000 -0.002 0.000 0.980 61 Q CA 1.451 57.251 55.803 -0.005 0.000 0.862 61 Q CB -0.192 28.542 28.738 -0.007 0.000 0.905 61 Q HN 0.722 nan 8.270 nan 0.000 0.429 62 R N 0.009 120.508 120.500 -0.001 0.000 2.075 62 R HA -0.126 4.214 4.340 0.000 0.000 0.232 62 R C 2.399 178.712 176.300 0.022 0.000 1.126 62 R CA 1.372 57.473 56.100 0.001 0.000 0.963 62 R CB -0.171 30.125 30.300 -0.007 0.000 0.858 62 R HN 0.181 nan 8.270 nan 0.000 0.435 63 R N 0.598 121.113 120.500 0.025 0.000 2.081 63 R HA -0.127 4.213 4.340 0.000 0.000 0.235 63 R C 1.985 178.317 176.300 0.053 0.000 1.131 63 R CA 1.866 57.993 56.100 0.045 0.000 0.960 63 R CB -0.000 30.319 30.300 0.031 0.000 0.856 63 R HN 0.045 nan 8.270 nan 0.000 0.436 64 K N -0.030 120.391 120.400 0.034 0.000 2.218 64 K HA -0.113 4.207 4.320 0.000 0.000 0.205 64 K C 1.724 178.361 176.600 0.062 0.000 1.046 64 K CA 0.939 57.248 56.287 0.036 0.000 0.933 64 K CB -0.007 32.501 32.500 0.013 0.000 0.728 64 K HN 0.137 nan 8.250 nan 0.000 0.454 65 L N -0.045 121.213 121.223 0.058 0.000 2.162 65 L HA 0.005 4.345 4.340 0.000 0.000 0.205 65 L C 1.884 178.858 176.870 0.174 0.000 1.086 65 L CA 1.264 56.154 54.840 0.084 0.000 0.778 65 L CB -0.677 41.400 42.059 0.030 0.000 0.928 65 L HN 0.220 nan 8.230 nan 0.000 0.446 66 L N -0.397 120.925 121.223 0.164 0.000 2.046 66 L HA -0.227 4.113 4.340 0.000 0.000 0.208 66 L C 2.097 179.088 176.870 0.201 0.000 1.077 66 L CA 1.256 56.263 54.840 0.280 0.000 0.747 66 L CB -0.557 41.697 42.059 0.325 0.000 0.896 66 L HN 0.203 nan 8.230 nan 0.000 0.432 67 D N -0.979 119.480 120.400 0.098 0.000 2.149 67 D HA -0.252 4.389 4.640 0.000 0.000 0.198 67 D C 1.844 178.149 176.300 0.008 0.000 0.990 67 D CA 1.219 55.214 54.000 -0.009 0.000 0.839 67 D CB -0.222 40.587 40.800 0.014 0.000 0.948 67 D HN 0.292 nan 8.370 nan 0.000 0.460 68 Y N 1.147 121.438 120.300 -0.016 0.000 2.070 68 Y HA -0.226 4.324 4.550 0.001 0.000 0.280 68 Y C 1.970 177.867 175.900 -0.005 0.000 1.148 68 Y CA 1.290 59.384 58.100 -0.009 0.000 1.125 68 Y CB -0.392 38.072 38.460 0.007 0.000 0.975 68 Y HN -0.095 nan 8.280 nan 0.000 0.492 69 L N 0.992 122.256 121.223 0.068 0.000 2.021 69 L HA -0.298 4.042 4.340 0.000 0.000 0.215 69 L C 2.370 179.174 176.870 -0.110 0.000 1.074 69 L CA 1.974 56.818 54.840 0.007 0.000 0.760 69 L CB -1.380 40.820 42.059 0.236 0.000 0.889 69 L HN 0.336 nan 8.230 nan 0.000 0.433 70 K N 0.031 120.321 120.400 -0.183 0.000 2.211 70 K HA -0.126 4.194 4.320 0.000 0.000 0.204 70 K C 1.400 177.865 176.600 -0.225 0.000 1.047 70 K CA 0.905 57.008 56.287 -0.307 0.000 0.935 70 K CB -0.013 32.156 32.500 -0.553 0.000 0.728 70 K HN 0.396 nan 8.250 nan 0.000 0.452 71 R N 0.157 120.509 120.500 -0.247 0.000 2.702 71 R HA 0.124 4.464 4.340 0.000 0.000 0.314 71 R C 0.632 176.738 176.300 -0.323 0.000 1.152 71 R CA -0.015 55.944 56.100 -0.235 0.000 1.097 71 R CB 0.493 30.683 30.300 -0.184 0.000 1.343 71 R HN -0.096 nan 8.270 nan 0.000 0.575 72 K N -0.423 119.783 120.400 -0.322 0.000 2.591 72 K HA 0.072 4.393 4.320 0.000 0.000 0.207 72 K C -0.511 175.994 176.600 -0.159 0.000 1.711 72 K CA 0.167 56.265 56.287 -0.315 0.000 1.059 72 K CB 1.247 33.383 32.500 -0.607 0.000 1.449 72 K HN 0.037 nan 8.250 nan 0.000 0.605 73 D N 1.057 121.387 120.400 -0.116 0.000 2.732 73 D HA 0.001 4.642 4.640 0.000 0.000 0.203 73 D C 0.918 177.214 176.300 -0.007 0.000 1.342 73 D CA 0.064 54.038 54.000 -0.043 0.000 1.190 73 D CB 0.567 41.359 40.800 -0.015 0.000 1.406 73 D HN -0.253 nan 8.370 nan 0.000 0.597 74 V N 2.281 122.184 119.914 -0.018 0.000 2.277 74 V HA -0.384 3.737 4.120 0.000 0.000 0.255 74 V C 2.761 178.901 176.094 0.078 0.000 1.074 74 V CA 2.843 65.150 62.300 0.012 0.000 1.058 74 V CB -1.001 30.820 31.823 -0.004 0.000 0.656 74 V HN 0.642 nan 8.190 nan 0.000 0.449 75 A N -0.109 122.744 122.820 0.054 0.000 1.849 75 A HA -0.293 4.027 4.320 0.000 0.000 0.217 75 A C 2.329 179.962 177.584 0.082 0.000 1.202 75 A CA 2.352 54.426 52.037 0.061 0.000 0.629 75 A CB -0.725 18.298 19.000 0.039 0.000 0.834 75 A HN 0.497 nan 8.150 nan 0.000 0.447 76 R N -2.200 118.346 120.500 0.077 0.000 2.174 76 R HA -0.246 4.094 4.340 0.000 0.000 0.253 76 R C 2.045 178.409 176.300 0.106 0.000 1.165 76 R CA 2.013 58.163 56.100 0.084 0.000 0.984 76 R CB -0.697 29.651 30.300 0.081 0.000 0.873 76 R HN 0.754 nan 8.270 nan 0.000 0.456 77 Y N 1.592 121.896 120.300 0.007 0.000 2.060 77 Y HA -0.252 4.298 4.550 -0.000 0.000 0.276 77 Y C 2.712 178.619 175.900 0.011 0.000 1.127 77 Y CA 2.266 60.370 58.100 0.006 0.000 1.104 77 Y CB -0.746 37.712 38.460 -0.005 0.000 0.983 77 Y HN 0.129 nan 8.280 nan 0.000 0.483 78 T N -1.288 113.312 114.554 0.077 0.000 2.977 78 T HA -0.129 4.221 4.350 0.000 0.000 0.271 78 T C 1.740 176.417 174.700 -0.038 0.000 1.105 78 T CA 1.409 63.496 62.100 -0.020 0.000 1.116 78 T CB -0.395 68.522 68.868 0.082 0.000 0.878 78 T HN 0.358 nan 8.240 nan 0.000 0.509 79 R N -0.173 120.324 120.500 -0.004 0.000 2.240 79 R HA 0.390 4.730 4.340 0.000 0.000 0.203 79 R C 2.221 178.526 176.300 0.009 0.000 1.011 79 R CA 0.492 56.599 56.100 0.012 0.000 1.007 79 R CB -0.128 30.194 30.300 0.037 0.000 0.911 79 R HN 0.422 nan 8.270 nan 0.000 0.468 80 L N 0.423 121.622 121.223 -0.039 0.000 2.467 80 L HA 0.159 4.500 4.340 0.000 0.000 0.213 80 L C 1.946 178.753 176.870 -0.105 0.000 1.053 80 L CA 0.450 55.269 54.840 -0.034 0.000 0.847 80 L CB 0.132 42.159 42.059 -0.054 0.000 1.075 80 L HN 0.040 nan 8.230 nan 0.000 0.479 81 I N -1.939 118.496 120.570 -0.225 0.000 2.530 81 I HA -0.200 3.970 4.170 0.000 0.000 0.257 81 I C 2.080 178.128 176.117 -0.116 0.000 1.179 81 I CA 1.430 62.584 61.300 -0.243 0.000 1.440 81 I CB -0.432 37.329 38.000 -0.398 0.000 1.087 81 I HN 0.300 nan 8.210 nan 0.000 0.440 82 E N 1.871 122.030 120.200 -0.068 0.000 2.060 82 E HA -0.054 4.296 4.350 0.000 0.000 0.189 82 E C 2.301 178.910 176.600 0.014 0.000 0.974 82 E CA 0.972 57.358 56.400 -0.022 0.000 0.808 82 E CB -0.101 29.593 29.700 -0.010 0.000 0.768 82 E HN 0.343 nan 8.360 nan 0.000 0.453 83 R N -0.486 120.044 120.500 0.050 0.000 2.249 83 R HA -0.084 4.256 4.340 0.000 0.000 0.230 83 R C 0.842 177.224 176.300 0.136 0.000 1.121 83 R CA 0.731 56.903 56.100 0.119 0.000 0.997 83 R CB -0.033 30.407 30.300 0.235 0.000 0.867 83 R HN 0.163 nan 8.270 nan 0.000 0.465 84 L N -1.391 119.866 121.223 0.058 0.000 2.766 84 L HA 0.287 4.627 4.340 0.000 0.000 0.242 84 L C 1.022 177.896 176.870 0.006 0.000 1.136 84 L CA 0.423 55.278 54.840 0.025 0.000 0.933 84 L CB 0.705 42.727 42.059 -0.061 0.000 1.241 84 L HN 0.209 nan 8.230 nan 0.000 0.522 85 G N 0.615 109.417 108.800 0.003 0.000 2.321 85 G HA2 -0.296 3.665 3.960 0.000 0.000 0.287 85 G HA3 -0.296 3.665 3.960 0.000 0.000 0.287 85 G C 0.438 175.329 174.900 -0.015 0.000 1.018 85 G CA 0.583 45.682 45.100 -0.002 0.000 0.855 85 G HN 0.291 nan 8.290 nan 0.000 0.507 86 L N -2.562 118.638 121.223 -0.038 0.000 2.540 86 L HA 0.616 4.956 4.340 0.000 0.000 0.215 86 L C 1.877 178.726 176.870 -0.035 0.000 1.204 86 L CA 0.025 54.838 54.840 -0.045 0.000 0.841 86 L CB 0.200 42.209 42.059 -0.082 0.000 1.420 86 L HN 0.320 nan 8.230 nan 0.000 0.519 87 R N -0.352 120.133 120.500 -0.024 0.000 2.991 87 R HA -0.220 4.120 4.340 0.000 0.000 0.236 87 R C -0.080 176.221 176.300 0.002 0.000 0.788 87 R CA 1.568 57.665 56.100 -0.004 0.000 1.764 87 R CB -0.851 29.446 30.300 -0.005 0.000 1.289 87 R HN 0.781 nan 8.270 nan 0.000 0.583 88 R N 0.000 120.499 120.500 -0.002 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.101 56.100 0.002 0.000 0.921 88 R CB 0.000 30.301 30.300 0.002 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535