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 1hlo_1_A DATA FIRST_RESID 3 DATA SEQUENCE NDDIEVESDA DKRAHHNALE RKRRDHIKDS FHSLRDSVPS LQGEKASRAQ DATA SEQUENCE ILDKATEYIQ YMRRKNHTHQ QDIDDLKRQN 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.498 175.510 -0.020 0.000 1.280 3 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 3 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 4 D N 0.193 120.583 120.400 -0.016 0.000 2.323 4 D HA -0.003 4.637 4.640 -0.000 0.000 0.209 4 D C 0.328 176.616 176.300 -0.019 0.000 0.973 4 D CA 0.658 54.649 54.000 -0.016 0.000 0.874 4 D CB 0.295 41.088 40.800 -0.011 0.000 0.930 4 D HN 0.450 nan 8.370 nan 0.000 0.521 5 D N 0.071 120.458 120.400 -0.023 0.000 2.120 5 D HA -0.034 4.606 4.640 -0.000 0.000 0.202 5 D C 1.862 178.139 176.300 -0.037 0.000 0.972 5 D CA 0.291 54.276 54.000 -0.026 0.000 0.837 5 D CB -0.115 40.670 40.800 -0.025 0.000 0.989 5 D HN 0.058 nan 8.370 nan 0.000 0.469 6 I N 1.552 122.093 120.570 -0.049 0.000 2.185 6 I HA -0.235 3.935 4.170 -0.000 0.000 0.246 6 I C 2.076 178.160 176.117 -0.055 0.000 1.088 6 I CA 1.360 62.617 61.300 -0.072 0.000 1.347 6 I CB -0.352 37.599 38.000 -0.081 0.000 1.041 6 I HN -0.021 nan 8.210 nan 0.000 0.415 7 E N -0.138 120.039 120.200 -0.038 0.000 2.274 7 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 7 E C 1.946 178.532 176.600 -0.024 0.000 0.996 7 E CA 1.233 57.616 56.400 -0.028 0.000 0.840 7 E CB -0.236 29.452 29.700 -0.020 0.000 0.772 7 E HN 0.530 nan 8.360 nan 0.000 0.491 8 V N -0.490 119.410 119.914 -0.024 0.000 3.376 8 V HA 0.145 4.265 4.120 -0.000 0.000 0.313 8 V C 0.710 176.792 176.094 -0.020 0.000 1.393 8 V CA -0.368 61.920 62.300 -0.019 0.000 1.125 8 V CB -0.834 30.980 31.823 -0.015 0.000 1.037 8 V HN 0.046 nan 8.190 nan 0.000 0.440 9 E N 1.755 121.939 120.200 -0.027 0.000 2.392 9 E HA 0.389 4.739 4.350 -0.000 0.000 0.259 9 E C 0.376 176.966 176.600 -0.018 0.000 1.108 9 E CA 0.128 56.513 56.400 -0.025 0.000 0.916 9 E CB 0.870 30.547 29.700 -0.039 0.000 0.989 9 E HN 0.526 nan 8.360 nan 0.000 0.432 10 S N 1.628 117.321 115.700 -0.011 0.000 2.608 10 S HA 0.001 4.471 4.470 -0.000 0.000 0.261 10 S C 0.302 174.901 174.600 -0.002 0.000 1.314 10 S CA -0.310 57.887 58.200 -0.005 0.000 0.992 10 S CB 0.887 64.087 63.200 -0.001 0.000 0.935 10 S HN 0.597 nan 8.310 nan 0.000 0.564 11 D N 1.335 121.736 120.400 0.001 0.000 2.144 11 D HA 0.001 4.641 4.640 -0.000 0.000 0.200 11 D C 2.225 178.534 176.300 0.015 0.000 0.978 11 D CA 1.682 55.685 54.000 0.004 0.000 0.833 11 D CB -0.964 39.837 40.800 0.002 0.000 0.961 11 D HN 0.702 nan 8.370 nan 0.000 0.470 12 A N 0.992 123.822 122.820 0.016 0.000 1.940 12 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 12 A C 1.811 179.415 177.584 0.033 0.000 1.176 12 A CA 1.793 53.844 52.037 0.023 0.000 0.631 12 A CB -0.421 18.590 19.000 0.018 0.000 0.814 12 A HN 0.025 nan 8.150 nan 0.000 0.446 13 D N -0.661 119.754 120.400 0.025 0.000 2.149 13 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 13 D C 2.003 178.333 176.300 0.051 0.000 0.972 13 D CA 1.191 55.209 54.000 0.029 0.000 0.835 13 D CB -0.116 40.686 40.800 0.003 0.000 0.966 13 D HN 0.479 nan 8.370 nan 0.000 0.476 14 K N 0.057 120.481 120.400 0.039 0.000 2.025 14 K HA -0.006 4.314 4.320 -0.000 0.000 0.207 14 K C 2.188 178.857 176.600 0.116 0.000 1.049 14 K CA 0.621 56.943 56.287 0.059 0.000 0.933 14 K CB 0.092 32.602 32.500 0.018 0.000 0.714 14 K HN -0.057 nan 8.250 nan 0.000 0.438 15 R N 0.513 121.065 120.500 0.085 0.000 2.088 15 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 15 R C 2.340 178.721 176.300 0.135 0.000 1.136 15 R CA 1.682 57.845 56.100 0.104 0.000 0.926 15 R CB -0.475 29.865 30.300 0.068 0.000 0.837 15 R HN 0.240 nan 8.270 nan 0.000 0.429 16 A N 0.439 123.323 122.820 0.106 0.000 1.927 16 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 16 A C 2.133 179.794 177.584 0.129 0.000 1.185 16 A CA 1.929 54.024 52.037 0.097 0.000 0.639 16 A CB -1.054 17.994 19.000 0.081 0.000 0.820 16 A HN 0.581 nan 8.150 nan 0.000 0.451 17 H N -1.897 117.209 119.070 0.060 0.000 2.299 17 H HA -0.167 4.389 4.556 -0.000 0.000 0.302 17 H C 2.128 177.514 175.328 0.097 0.000 1.078 17 H CA 1.769 57.855 56.048 0.063 0.000 1.323 17 H CB -0.425 29.371 29.762 0.057 0.000 1.381 17 H HN 0.788 nan 8.280 nan 0.000 0.498 18 H N 0.782 119.893 119.070 0.069 0.000 2.321 18 H HA -0.149 4.407 4.556 0.000 0.000 0.295 18 H C 1.774 177.075 175.328 -0.045 0.000 1.102 18 H CA 1.841 57.890 56.048 0.002 0.000 1.266 18 H CB 0.086 29.871 29.762 0.039 0.000 1.363 18 H HN 0.535 nan 8.280 nan 0.000 0.492 19 N N -0.148 118.547 118.700 -0.008 0.000 2.120 19 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 19 N C 2.157 177.604 175.510 -0.105 0.000 1.024 19 N CA 0.668 53.668 53.050 -0.083 0.000 0.852 19 N CB -0.075 38.411 38.487 -0.001 0.000 1.003 19 N HN 0.324 nan 8.380 nan 0.000 0.424 20 A N 1.334 124.099 122.820 -0.093 0.000 1.930 20 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 20 A C 2.138 179.630 177.584 -0.154 0.000 1.175 20 A CA 0.929 52.904 52.037 -0.103 0.000 0.627 20 A CB -0.595 18.353 19.000 -0.086 0.000 0.815 20 A HN 0.167 nan 8.150 nan 0.000 0.443 21 L N -0.988 120.091 121.223 -0.241 0.000 2.141 21 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 21 L C 2.588 179.369 176.870 -0.148 0.000 1.094 21 L CA 1.649 56.361 54.840 -0.215 0.000 0.763 21 L CB -0.336 41.572 42.059 -0.252 0.000 0.908 21 L HN 0.513 nan 8.230 nan 0.000 0.437 22 E N 0.449 120.540 120.200 -0.182 0.000 2.152 22 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 22 E C 2.256 178.806 176.600 -0.083 0.000 0.983 22 E CA 0.951 57.262 56.400 -0.148 0.000 0.818 22 E CB 0.040 29.614 29.700 -0.211 0.000 0.758 22 E HN 0.162 nan 8.360 nan 0.000 0.467 23 R N 0.204 120.658 120.500 -0.076 0.000 2.081 23 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 23 R C 2.255 178.542 176.300 -0.022 0.000 1.131 23 R CA 1.675 57.751 56.100 -0.041 0.000 0.960 23 R CB -0.078 30.199 30.300 -0.038 0.000 0.856 23 R HN 0.036 nan 8.270 nan 0.000 0.436 24 K N 0.084 120.464 120.400 -0.033 0.000 2.057 24 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 24 K C 2.215 178.830 176.600 0.024 0.000 1.049 24 K CA 1.325 57.605 56.287 -0.012 0.000 0.931 24 K CB -0.047 32.432 32.500 -0.034 0.000 0.714 24 K HN 0.053 nan 8.250 nan 0.000 0.440 25 R N 0.688 121.195 120.500 0.011 0.000 2.070 25 R HA -0.118 4.222 4.340 -0.000 0.000 0.233 25 R C 2.175 178.510 176.300 0.057 0.000 1.137 25 R CA 1.610 57.735 56.100 0.042 0.000 0.945 25 R CB -0.061 30.241 30.300 0.005 0.000 0.845 25 R HN 0.137 nan 8.270 nan 0.000 0.430 26 R N 0.167 120.685 120.500 0.030 0.000 2.127 26 R HA -0.118 4.222 4.340 -0.000 0.000 0.238 26 R C 1.687 178.029 176.300 0.070 0.000 1.134 26 R CA 1.509 57.634 56.100 0.042 0.000 0.975 26 R CB -0.204 30.107 30.300 0.018 0.000 0.865 26 R HN 0.360 nan 8.270 nan 0.000 0.447 27 D N -0.725 119.716 120.400 0.068 0.000 2.183 27 D HA -0.132 4.508 4.640 -0.000 0.000 0.203 27 D C 1.668 178.053 176.300 0.140 0.000 0.969 27 D CA 1.007 55.055 54.000 0.081 0.000 0.842 27 D CB -0.229 40.601 40.800 0.049 0.000 0.957 27 D HN 0.456 nan 8.370 nan 0.000 0.484 28 H N 0.396 119.477 119.070 0.019 0.000 2.321 28 H HA -0.034 4.522 4.556 -0.000 0.000 0.300 28 H C 2.279 177.629 175.328 0.037 0.000 1.087 28 H CA 0.850 56.908 56.048 0.016 0.000 1.319 28 H CB 0.059 29.822 29.762 0.002 0.000 1.379 28 H HN 0.023 nan 8.280 nan 0.000 0.501 29 I N 0.892 121.490 120.570 0.046 0.000 2.226 29 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 29 I C 2.695 178.928 176.117 0.193 0.000 1.100 29 I CA 1.363 62.664 61.300 0.002 0.000 1.374 29 I CB -0.280 37.747 38.000 0.046 0.000 1.057 29 I HN 0.294 nan 8.210 nan 0.000 0.413 30 K N 0.858 121.381 120.400 0.205 0.000 2.147 30 K HA -0.239 4.081 4.320 -0.000 0.000 0.205 30 K C 1.602 178.345 176.600 0.238 0.000 1.049 30 K CA 1.855 58.279 56.287 0.228 0.000 0.936 30 K CB -0.008 32.572 32.500 0.132 0.000 0.722 30 K HN 0.182 nan 8.250 nan 0.000 0.446 31 D N -0.075 120.438 120.400 0.188 0.000 2.103 31 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 31 D C 1.867 178.271 176.300 0.174 0.000 0.978 31 D CA 1.140 55.241 54.000 0.168 0.000 0.829 31 D CB -0.121 40.760 40.800 0.135 0.000 0.981 31 D HN 0.088 nan 8.370 nan 0.000 0.464 32 S N -0.267 115.502 115.700 0.115 0.000 2.400 32 S HA -0.144 4.325 4.470 -0.000 0.000 0.232 32 S C 1.730 176.323 174.600 -0.011 0.000 1.025 32 S CA 0.534 58.737 58.200 0.004 0.000 0.993 32 S CB -0.318 62.785 63.200 -0.162 0.000 0.808 32 S HN 0.217 nan 8.310 nan 0.000 0.478 33 F N 0.844 120.816 119.950 0.038 0.000 2.186 33 F HA -0.022 4.506 4.527 0.000 0.000 0.299 33 F C 2.243 178.076 175.800 0.055 0.000 1.090 33 F CA 1.210 59.225 58.000 0.025 0.000 1.307 33 F CB -0.613 38.393 39.000 0.009 0.000 1.019 33 F HN 0.316 nan 8.300 nan 0.000 0.489 34 H N -0.811 118.368 119.070 0.182 0.000 2.270 34 H HA -0.156 4.399 4.556 -0.000 0.000 0.299 34 H C 2.428 177.794 175.328 0.063 0.000 1.077 34 H CA 2.062 58.172 56.048 0.102 0.000 1.294 34 H CB -0.070 29.738 29.762 0.077 0.000 1.371 34 H HN 0.052 nan 8.280 nan 0.000 0.491 35 S N 0.558 116.425 115.700 0.278 0.000 2.383 35 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 35 S C 2.221 176.874 174.600 0.088 0.000 1.030 35 S CA 1.184 59.478 58.200 0.158 0.000 1.002 35 S CB -0.344 62.907 63.200 0.085 0.000 0.829 35 S HN 0.378 nan 8.310 nan 0.000 0.467 36 L N 1.178 122.436 121.223 0.058 0.000 2.027 36 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 36 L C 2.807 179.689 176.870 0.020 0.000 1.074 36 L CA 1.309 56.159 54.840 0.017 0.000 0.745 36 L CB -0.311 41.737 42.059 -0.017 0.000 0.898 36 L HN 0.286 nan 8.230 nan 0.000 0.433 37 R N 0.069 120.596 120.500 0.044 0.000 2.094 37 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 37 R C 1.717 178.001 176.300 -0.027 0.000 1.137 37 R CA 2.355 58.454 56.100 -0.002 0.000 0.943 37 R CB -0.280 29.994 30.300 -0.045 0.000 0.850 37 R HN 0.427 nan 8.270 nan 0.000 0.433 38 D N -0.443 119.962 120.400 0.009 0.000 2.264 38 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 38 D C 1.646 177.941 176.300 -0.009 0.000 0.966 38 D CA 0.913 54.921 54.000 0.014 0.000 0.864 38 D CB -0.019 40.832 40.800 0.086 0.000 0.933 38 D HN 0.144 nan 8.370 nan 0.000 0.499 39 S N -0.317 115.373 115.700 -0.015 0.000 2.489 39 S HA 0.032 4.502 4.470 -0.000 0.000 0.228 39 S C 0.860 175.384 174.600 -0.128 0.000 0.995 39 S CA 0.033 58.214 58.200 -0.033 0.000 0.934 39 S CB 0.631 63.828 63.200 -0.005 0.000 0.771 39 S HN 0.003 nan 8.310 nan 0.000 0.522 40 V N 4.276 124.080 119.914 -0.184 0.000 2.328 40 V HA 0.207 4.327 4.120 -0.000 0.000 0.278 40 V C -1.426 174.478 176.094 -0.316 0.000 1.021 40 V CA -1.707 60.357 62.300 -0.393 0.000 0.838 40 V CB 1.419 33.073 31.823 -0.283 0.000 0.999 40 V HN 0.135 nan 8.190 nan 0.000 0.447 41 P HA -0.105 nan 4.420 nan 0.000 0.221 41 P C 1.135 178.371 177.300 -0.107 0.000 1.145 41 P CA 0.934 63.941 63.100 -0.156 0.000 0.795 41 P CB 0.309 31.976 31.700 -0.056 0.000 0.775 42 S N -0.233 115.385 115.700 -0.136 0.000 2.603 42 S HA 0.024 4.494 4.470 -0.000 0.000 0.229 42 S C 0.940 175.502 174.600 -0.063 0.000 0.972 42 S CA 0.596 58.753 58.200 -0.072 0.000 0.935 42 S CB -0.627 62.539 63.200 -0.057 0.000 0.769 42 S HN 0.205 nan 8.310 nan 0.000 0.536 43 L N -1.300 119.878 121.223 -0.075 0.000 2.918 43 L HA 0.364 4.704 4.340 -0.000 0.000 0.337 43 L C 0.723 177.555 176.870 -0.064 0.000 1.288 43 L CA -0.205 54.598 54.840 -0.060 0.000 0.735 43 L CB -0.941 41.084 42.059 -0.056 0.000 1.134 43 L HN -0.134 nan 8.230 nan 0.000 0.558 44 Q N 2.249 122.014 119.800 -0.059 0.000 2.268 44 Q HA -0.160 4.180 4.340 -0.000 0.000 0.213 44 Q C 0.880 176.857 176.000 -0.038 0.000 0.995 44 Q CA 2.292 58.067 55.803 -0.046 0.000 0.901 44 Q CB 0.156 28.877 28.738 -0.029 0.000 0.921 44 Q HN 0.852 nan 8.270 nan 0.000 0.421 45 G N -0.023 108.750 108.800 -0.045 0.000 5.312 45 G HA2 0.143 4.103 3.960 -0.000 0.000 0.204 45 G HA3 0.143 4.103 3.960 -0.000 0.000 0.204 45 G C -1.205 173.660 174.900 -0.059 0.000 1.097 45 G CA -0.439 44.628 45.100 -0.055 0.000 0.621 45 G HN 0.132 nan 8.290 nan 0.000 0.290 46 E N 0.971 121.131 120.200 -0.066 0.000 2.291 46 E HA 0.468 4.818 4.350 -0.000 0.000 0.276 46 E C 0.283 176.846 176.600 -0.062 0.000 0.896 46 E CA -0.596 55.770 56.400 -0.056 0.000 0.774 46 E CB 1.612 31.289 29.700 -0.039 0.000 1.227 46 E HN 0.065 nan 8.360 nan 0.000 0.413 47 K N 1.122 121.484 120.400 -0.063 0.000 1.824 47 K HA -0.287 4.033 4.320 -0.000 0.000 0.120 47 K C -0.735 175.821 176.600 -0.073 0.000 1.268 47 K CA 2.070 58.320 56.287 -0.063 0.000 0.420 47 K CB -1.341 31.131 32.500 -0.048 0.000 0.586 47 K HN 1.348 nan 8.250 nan 0.000 0.907 48 A N -1.438 121.344 122.820 -0.063 0.000 2.429 48 A HA 0.121 4.441 4.320 -0.000 0.000 0.684 48 A C 0.213 177.745 177.584 -0.086 0.000 0.143 48 A CA 0.789 52.789 52.037 -0.062 0.000 0.046 48 A CB -1.667 17.300 19.000 -0.054 0.000 3.961 48 A HN 1.465 nan 8.150 nan 0.000 0.546 49 S N 2.729 118.379 115.700 -0.084 0.000 2.617 49 S HA 0.637 5.107 4.470 -0.000 0.000 0.269 49 S C 1.152 175.658 174.600 -0.157 0.000 1.292 49 S CA 0.018 58.145 58.200 -0.122 0.000 1.010 49 S CB 1.346 64.492 63.200 -0.090 0.000 0.944 49 S HN 0.857 nan 8.310 nan 0.000 0.536 50 R N 0.802 121.125 120.500 -0.294 0.000 2.117 50 R HA -0.145 4.195 4.340 -0.000 0.000 0.243 50 R C 2.458 178.721 176.300 -0.062 0.000 1.143 50 R CA 1.607 57.445 56.100 -0.438 0.000 0.968 50 R CB -0.932 28.885 30.300 -0.805 0.000 0.863 50 R HN 0.836 nan 8.270 nan 0.000 0.444 51 A N 0.687 123.479 122.820 -0.046 0.000 1.930 51 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 51 A C 1.981 179.583 177.584 0.031 0.000 1.175 51 A CA 1.118 53.166 52.037 0.018 0.000 0.627 51 A CB -0.271 18.729 19.000 -0.001 0.000 0.815 51 A HN 0.336 nan 8.150 nan 0.000 0.443 52 Q N -0.405 119.399 119.800 0.006 0.000 2.079 52 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 52 Q C 2.024 178.046 176.000 0.036 0.000 0.974 52 Q CA 1.406 57.215 55.803 0.010 0.000 0.840 52 Q CB -0.310 28.420 28.738 -0.012 0.000 0.898 52 Q HN 0.727 nan 8.270 nan 0.000 0.430 53 I N 0.394 121.002 120.570 0.063 0.000 2.163 53 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 53 I C 1.982 178.170 176.117 0.118 0.000 1.085 53 I CA 0.820 62.185 61.300 0.109 0.000 1.347 53 I CB -0.295 37.843 38.000 0.229 0.000 1.044 53 I HN 0.240 nan 8.210 nan 0.000 0.408 54 L N 0.477 121.796 121.223 0.161 0.000 2.046 54 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 54 L C 2.182 179.093 176.870 0.069 0.000 1.077 54 L CA 1.905 56.811 54.840 0.110 0.000 0.747 54 L CB -1.403 40.734 42.059 0.130 0.000 0.896 54 L HN 0.236 nan 8.230 nan 0.000 0.432 55 D N -0.372 120.065 120.400 0.062 0.000 2.097 55 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 55 D C 2.175 178.503 176.300 0.047 0.000 0.984 55 D CA 1.010 55.037 54.000 0.045 0.000 0.826 55 D CB 0.025 40.844 40.800 0.033 0.000 0.973 55 D HN 0.279 nan 8.370 nan 0.000 0.460 56 K N 0.578 121.003 120.400 0.041 0.000 2.283 56 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 56 K C 2.000 178.642 176.600 0.069 0.000 1.048 56 K CA 0.730 57.043 56.287 0.043 0.000 0.948 56 K CB 0.077 32.585 32.500 0.013 0.000 0.742 56 K HN 0.017 nan 8.250 nan 0.000 0.458 57 A N 1.175 124.032 122.820 0.061 0.000 1.898 57 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 57 A C 2.216 179.867 177.584 0.113 0.000 1.181 57 A CA 1.785 53.868 52.037 0.077 0.000 0.620 57 A CB -0.783 18.245 19.000 0.047 0.000 0.819 57 A HN 0.195 nan 8.150 nan 0.000 0.442 58 T N -0.226 114.378 114.554 0.083 0.000 2.821 58 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 58 T C 1.784 176.540 174.700 0.093 0.000 1.046 58 T CA 1.680 63.825 62.100 0.075 0.000 1.139 58 T CB -0.199 68.700 68.868 0.051 0.000 0.871 58 T HN 0.620 nan 8.240 nan 0.000 0.454 59 E N 0.099 120.359 120.200 0.100 0.000 2.038 59 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 59 E C 1.846 178.559 176.600 0.187 0.000 1.000 59 E CA 1.163 57.629 56.400 0.109 0.000 0.803 59 E CB -0.287 29.462 29.700 0.081 0.000 0.750 59 E HN 0.510 nan 8.360 nan 0.000 0.448 60 Y N 0.815 121.162 120.300 0.080 0.000 2.128 60 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 60 Y C 1.948 177.933 175.900 0.142 0.000 1.154 60 Y CA 1.491 59.678 58.100 0.145 0.000 1.149 60 Y CB -0.196 38.331 38.460 0.112 0.000 0.976 60 Y HN 0.025 nan 8.280 nan 0.000 0.505 61 I N -0.197 120.495 120.570 0.204 0.000 2.194 61 I HA -0.389 3.781 4.170 -0.000 0.000 0.246 61 I C 2.289 178.404 176.117 -0.004 0.000 1.093 61 I CA 1.361 62.700 61.300 0.065 0.000 1.355 61 I CB -0.365 37.682 38.000 0.079 0.000 1.046 61 I HN 0.322 nan 8.210 nan 0.000 0.413 62 Q N -0.259 119.565 119.800 0.040 0.000 2.079 62 Q HA -0.235 4.105 4.340 -0.000 0.000 0.200 62 Q C 2.010 178.023 176.000 0.021 0.000 0.974 62 Q CA 1.776 57.593 55.803 0.024 0.000 0.840 62 Q CB -0.796 27.969 28.738 0.045 0.000 0.898 62 Q HN 0.642 nan 8.270 nan 0.000 0.430 63 Y N 0.925 121.164 120.300 -0.102 0.000 2.070 63 Y HA -0.286 4.264 4.550 0.000 0.000 0.280 63 Y C 2.251 178.024 175.900 -0.210 0.000 1.148 63 Y CA 1.617 59.632 58.100 -0.142 0.000 1.125 63 Y CB -0.102 38.267 38.460 -0.152 0.000 0.975 63 Y HN -0.003 nan 8.280 nan 0.000 0.492 64 M N 0.399 119.654 119.600 -0.575 0.000 2.082 64 M HA -0.282 4.198 4.480 -0.000 0.000 0.258 64 M C 2.215 178.286 176.300 -0.381 0.000 1.069 64 M CA 1.944 56.858 55.300 -0.643 0.000 1.102 64 M CB -0.995 31.315 32.600 -0.483 0.000 1.336 64 M HN 0.387 nan 8.290 nan 0.000 0.404 65 R N -0.366 120.002 120.500 -0.221 0.000 2.083 65 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 65 R C 2.377 178.603 176.300 -0.124 0.000 1.137 65 R CA 1.689 57.712 56.100 -0.128 0.000 0.951 65 R CB -0.512 29.749 30.300 -0.065 0.000 0.851 65 R HN 0.395 nan 8.270 nan 0.000 0.434 66 R N 1.201 121.617 120.500 -0.140 0.000 2.083 66 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 66 R C 1.967 178.164 176.300 -0.171 0.000 1.137 66 R CA 1.790 57.821 56.100 -0.115 0.000 0.951 66 R CB -0.072 30.187 30.300 -0.069 0.000 0.851 66 R HN -0.118 nan 8.270 nan 0.000 0.434 67 K N 0.482 120.675 120.400 -0.344 0.000 2.209 67 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 67 K C 1.591 177.863 176.600 -0.547 0.000 1.048 67 K CA 1.621 57.606 56.287 -0.503 0.000 0.940 67 K CB -0.261 31.792 32.500 -0.745 0.000 0.729 67 K HN 0.212 nan 8.250 nan 0.000 0.451 68 N N -0.755 117.751 118.700 -0.323 0.000 2.251 68 N HA -0.130 4.610 4.740 -0.000 0.000 0.181 68 N C 1.703 177.164 175.510 -0.081 0.000 1.019 68 N CA 0.915 53.852 53.050 -0.189 0.000 0.862 68 N CB -0.095 38.324 38.487 -0.113 0.000 0.992 68 N HN 0.266 nan 8.380 nan 0.000 0.429 69 H N -0.288 118.705 119.070 -0.129 0.000 2.387 69 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 69 H C 1.136 176.427 175.328 -0.062 0.000 1.090 69 H CA 1.675 57.678 56.048 -0.074 0.000 1.332 69 H CB -0.141 29.580 29.762 -0.068 0.000 1.386 69 H HN 0.208 nan 8.280 nan 0.000 0.516 70 T N 0.468 115.062 114.554 0.066 0.000 2.777 70 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 70 T C 1.750 176.489 174.700 0.065 0.000 1.040 70 T CA 1.257 63.384 62.100 0.045 0.000 1.141 70 T CB -0.224 68.626 68.868 -0.032 0.000 0.868 70 T HN 0.490 nan 8.240 nan 0.000 0.444 71 H N 1.691 120.744 119.070 -0.029 0.000 2.321 71 H HA 0.035 4.591 4.556 -0.000 0.000 0.300 71 H C 2.469 177.764 175.328 -0.055 0.000 1.087 71 H CA 1.181 57.204 56.048 -0.041 0.000 1.319 71 H CB -0.445 29.287 29.762 -0.051 0.000 1.379 71 H HN 0.472 nan 8.280 nan 0.000 0.501 72 Q N 0.082 119.916 119.800 0.055 0.000 2.291 72 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 72 Q C 2.080 178.042 176.000 -0.063 0.000 0.970 72 Q CA 0.675 56.459 55.803 -0.032 0.000 0.876 72 Q CB 0.221 28.910 28.738 -0.082 0.000 0.935 72 Q HN 0.453 nan 8.270 nan 0.000 0.455 73 Q N 0.735 120.495 119.800 -0.066 0.000 2.020 73 Q HA -0.131 4.209 4.340 -0.000 0.000 0.198 73 Q C 1.526 177.521 176.000 -0.007 0.000 0.974 73 Q CA 1.176 56.952 55.803 -0.045 0.000 0.829 73 Q CB -0.227 28.508 28.738 -0.005 0.000 0.894 73 Q HN 0.412 nan 8.270 nan 0.000 0.433 74 D N 0.456 120.867 120.400 0.020 0.000 2.311 74 D HA -0.096 4.544 4.640 -0.000 0.000 0.212 74 D C 1.870 178.169 176.300 -0.001 0.000 0.972 74 D CA 0.631 54.643 54.000 0.019 0.000 0.887 74 D CB -0.096 40.729 40.800 0.042 0.000 0.915 74 D HN 0.282 nan 8.370 nan 0.000 0.497 75 I N 0.658 121.223 120.570 -0.008 0.000 2.270 75 I HA -0.184 3.986 4.170 -0.000 0.000 0.239 75 I C 1.771 177.877 176.117 -0.020 0.000 1.080 75 I CA 0.760 62.048 61.300 -0.020 0.000 1.383 75 I CB -0.052 37.933 38.000 -0.025 0.000 1.097 75 I HN -0.198 nan 8.210 nan 0.000 0.420 76 D N 1.265 121.651 120.400 -0.023 0.000 2.133 76 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 76 D C 1.590 177.882 176.300 -0.014 0.000 0.997 76 D CA 1.420 55.407 54.000 -0.022 0.000 0.840 76 D CB -0.410 40.373 40.800 -0.029 0.000 0.947 76 D HN 0.341 nan 8.370 nan 0.000 0.452 77 D N -0.491 119.903 120.400 -0.010 0.000 2.317 77 D HA -0.056 4.584 4.640 -0.000 0.000 0.211 77 D C 1.890 178.187 176.300 -0.005 0.000 0.966 77 D CA 0.085 54.082 54.000 -0.005 0.000 0.876 77 D CB 0.010 40.810 40.800 0.001 0.000 0.927 77 D HN 0.150 nan 8.370 nan 0.000 0.519 78 L N 0.427 121.645 121.223 -0.008 0.000 2.446 78 L HA 0.127 4.467 4.340 -0.000 0.000 0.219 78 L C 1.560 178.423 176.870 -0.011 0.000 1.116 78 L CA 1.128 55.962 54.840 -0.009 0.000 0.844 78 L CB -0.078 41.973 42.059 -0.013 0.000 0.970 78 L HN -0.236 nan 8.230 nan 0.000 0.457 79 K N -1.387 119.006 120.400 -0.012 0.000 2.444 79 K HA 0.000 4.320 4.320 -0.000 0.000 0.193 79 K C 1.700 178.294 176.600 -0.010 0.000 1.024 79 K CA 0.001 56.281 56.287 -0.012 0.000 1.077 79 K CB 0.417 32.908 32.500 -0.015 0.000 0.833 79 K HN 0.032 nan 8.250 nan 0.000 0.517 80 R N 0.541 121.036 120.500 -0.008 0.000 2.087 80 R HA 0.092 4.432 4.340 -0.000 0.000 0.216 80 R C 1.864 178.161 176.300 -0.005 0.000 1.114 80 R CA 1.178 57.274 56.100 -0.006 0.000 1.002 80 R CB 0.064 30.361 30.300 -0.004 0.000 0.903 80 R HN 0.102 nan 8.270 nan 0.000 0.445 81 Q N 0.178 119.975 119.800 -0.005 0.000 2.084 81 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 81 Q C 0.632 176.629 176.000 -0.005 0.000 0.978 81 Q CA 1.022 56.823 55.803 -0.004 0.000 0.844 81 Q CB -0.183 28.553 28.738 -0.004 0.000 0.898 81 Q HN 0.332 nan 8.270 nan 0.000 0.426 82 N N 0.000 118.696 118.700 -0.007 0.000 1.763 82 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 82 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 82 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 82 N HN 0.000 nan 8.380 nan 0.000 0.667