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 2x9u_1_U DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGVVRR RKHKKILKLA KGYWGLRSKS FRKARETLFA AGNYAYAHRK DATA SEQUENCE RRKRDFRRLW IVRINAACRQ HGLNYSTFIH GLKKAGIEVD RKNLADLAVR DATA SEQUENCE EPQVFAELVE RAKAAQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.003 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 R N 1.760 122.259 120.500 -0.003 0.000 2.357 3 R HA 0.730 5.070 4.340 0.000 0.000 0.296 3 R C -0.434 175.863 176.300 -0.004 0.000 1.052 3 R CA -0.197 55.901 56.100 -0.003 0.000 0.988 3 R CB 0.883 31.181 30.300 -0.003 0.000 1.025 3 R HN 0.541 nan 8.270 nan 0.000 0.469 4 A N 5.874 128.691 122.820 -0.005 0.000 3.064 4 A HA 0.203 4.523 4.320 0.000 0.000 0.339 4 A C -0.517 177.062 177.584 -0.008 0.000 1.078 4 A CA -0.906 51.127 52.037 -0.006 0.000 0.869 4 A CB -0.043 18.953 19.000 -0.006 0.000 1.067 4 A HN 0.851 nan 8.150 nan 0.000 0.480 5 K N 0.383 120.778 120.400 -0.008 0.000 2.469 5 K HA 0.115 4.435 4.320 0.000 0.000 0.274 5 K C 0.667 177.258 176.600 -0.014 0.000 0.983 5 K CA 0.455 56.736 56.287 -0.010 0.000 0.974 5 K CB 0.112 32.606 32.500 -0.010 0.000 0.913 5 K HN 0.191 nan 8.250 nan 0.000 0.493 6 T N 2.124 116.668 114.554 -0.017 0.000 2.620 6 T HA -0.252 4.098 4.350 0.000 0.000 0.267 6 T C 1.498 176.181 174.700 -0.029 0.000 1.044 6 T CA 2.184 64.268 62.100 -0.026 0.000 1.161 6 T CB -0.892 67.957 68.868 -0.032 0.000 0.862 6 T HN 0.990 nan 8.240 nan 0.000 0.438 7 G N -0.147 108.638 108.800 -0.026 0.000 3.581 7 G HA2 -0.374 3.586 3.960 0.000 0.000 0.336 7 G HA3 -0.374 3.586 3.960 0.000 0.000 0.336 7 G C 1.179 176.059 174.900 -0.032 0.000 1.259 7 G CA 0.899 45.984 45.100 -0.025 0.000 1.001 7 G HN 0.747 nan 8.290 nan 0.000 0.662 8 V N 0.491 120.385 119.914 -0.035 0.000 3.473 8 V HA 0.209 4.329 4.120 0.000 0.000 0.253 8 V C 2.763 178.825 176.094 -0.054 0.000 1.340 8 V CA 1.622 63.898 62.300 -0.039 0.000 1.103 8 V CB 0.630 32.436 31.823 -0.028 0.000 0.881 8 V HN 0.761 nan 8.190 nan 0.000 0.451 9 V N 1.081 120.965 119.914 -0.050 0.000 2.250 9 V HA -0.387 3.733 4.120 0.000 0.000 0.253 9 V C 2.506 178.544 176.094 -0.093 0.000 1.065 9 V CA 3.048 65.315 62.300 -0.056 0.000 1.039 9 V CB -1.072 30.725 31.823 -0.044 0.000 0.647 9 V HN 0.564 nan 8.190 nan 0.000 0.446 10 R N -0.123 120.295 120.500 -0.137 0.000 2.073 10 R HA -0.192 4.148 4.340 0.000 0.000 0.234 10 R C 2.619 178.698 176.300 -0.369 0.000 1.134 10 R CA 1.952 57.888 56.100 -0.275 0.000 0.952 10 R CB -0.329 29.790 30.300 -0.302 0.000 0.850 10 R HN 0.499 nan 8.270 nan 0.000 0.433 11 R N 0.519 120.882 120.500 -0.228 0.000 2.103 11 R HA -0.180 4.160 4.340 0.000 0.000 0.242 11 R C 2.232 178.489 176.300 -0.071 0.000 1.142 11 R CA 1.952 57.971 56.100 -0.136 0.000 0.960 11 R CB -0.122 30.140 30.300 -0.063 0.000 0.858 11 R HN 0.254 nan 8.270 nan 0.000 0.439 12 R N 0.047 120.508 120.500 -0.065 0.000 2.081 12 R HA -0.080 4.260 4.340 0.000 0.000 0.235 12 R C 2.176 178.472 176.300 -0.006 0.000 1.131 12 R CA 1.300 57.384 56.100 -0.027 0.000 0.960 12 R CB -0.156 30.128 30.300 -0.027 0.000 0.856 12 R HN 0.140 nan 8.270 nan 0.000 0.436 13 K N 0.356 120.743 120.400 -0.022 0.000 2.097 13 K HA -0.110 4.210 4.320 0.000 0.000 0.205 13 K C 1.899 178.576 176.600 0.128 0.000 1.050 13 K CA 1.502 57.809 56.287 0.033 0.000 0.938 13 K CB -0.600 31.916 32.500 0.026 0.000 0.718 13 K HN 0.547 nan 8.250 nan 0.000 0.442 14 H N 0.514 119.575 119.070 -0.014 0.000 2.389 14 H HA 0.025 4.581 4.556 0.000 0.000 0.299 14 H C 1.988 177.303 175.328 -0.022 0.000 1.081 14 H CA 0.792 56.829 56.048 -0.018 0.000 1.345 14 H CB 0.285 30.039 29.762 -0.014 0.000 1.393 14 H HN 0.164 nan 8.280 nan 0.000 0.520 15 K N 0.940 121.403 120.400 0.105 0.000 2.057 15 K HA -0.116 4.204 4.320 0.000 0.000 0.206 15 K C 2.207 178.819 176.600 0.021 0.000 1.050 15 K CA 0.633 56.946 56.287 0.044 0.000 0.935 15 K CB 0.047 32.560 32.500 0.022 0.000 0.715 15 K HN 0.108 nan 8.250 nan 0.000 0.439 16 K N 1.325 121.739 120.400 0.023 0.000 2.074 16 K HA -0.181 4.139 4.320 0.000 0.000 0.209 16 K C 1.994 178.593 176.600 -0.002 0.000 1.048 16 K CA 1.447 57.739 56.287 0.009 0.000 0.926 16 K CB -0.084 32.425 32.500 0.014 0.000 0.713 16 K HN 0.128 nan 8.250 nan 0.000 0.444 17 I N 0.784 121.355 120.570 0.003 0.000 2.286 17 I HA -0.249 3.921 4.170 0.000 0.000 0.245 17 I C 2.227 178.320 176.117 -0.039 0.000 1.104 17 I CA 0.675 61.959 61.300 -0.026 0.000 1.397 17 I CB -0.066 37.908 38.000 -0.043 0.000 1.072 17 I HN 0.178 nan 8.210 nan 0.000 0.417 18 L N 0.710 121.914 121.223 -0.031 0.000 2.083 18 L HA -0.252 4.088 4.340 0.000 0.000 0.209 18 L C 2.553 179.383 176.870 -0.065 0.000 1.083 18 L CA 1.402 56.216 54.840 -0.043 0.000 0.752 18 L CB -0.509 41.534 42.059 -0.027 0.000 0.899 18 L HN 0.199 nan 8.230 nan 0.000 0.433 19 K N -0.019 120.350 120.400 -0.052 0.000 2.097 19 K HA -0.183 4.137 4.320 0.000 0.000 0.206 19 K C 1.983 178.525 176.600 -0.096 0.000 1.049 19 K CA 1.085 57.334 56.287 -0.063 0.000 0.933 19 K CB 0.101 32.577 32.500 -0.039 0.000 0.717 19 K HN 0.142 nan 8.250 nan 0.000 0.442 20 L N 0.452 121.622 121.223 -0.087 0.000 2.291 20 L HA -0.018 4.322 4.340 0.000 0.000 0.214 20 L C 2.105 178.836 176.870 -0.231 0.000 1.120 20 L CA 1.437 56.214 54.840 -0.105 0.000 0.799 20 L CB -1.075 40.955 42.059 -0.047 0.000 0.925 20 L HN 0.233 nan 8.230 nan 0.000 0.446 21 A N -1.435 121.231 122.820 -0.255 0.000 2.251 21 A HA 0.004 4.324 4.320 0.000 0.000 0.209 21 A C 0.971 178.155 177.584 -0.666 0.000 1.187 21 A CA -0.114 51.614 52.037 -0.515 0.000 0.823 21 A CB -0.191 18.776 19.000 -0.055 0.000 0.846 21 A HN 0.013 nan 8.150 nan 0.000 0.486 22 K N 0.180 120.339 120.400 -0.403 0.000 2.491 22 K HA 0.204 4.524 4.320 0.000 0.000 0.279 22 K C 1.288 177.692 176.600 -0.326 0.000 1.026 22 K CA 1.207 57.331 56.287 -0.272 0.000 1.070 22 K CB 0.223 32.623 32.500 -0.166 0.000 0.887 22 K HN 0.739 nan 8.250 nan 0.000 0.481 23 G N 3.046 111.747 108.800 -0.166 0.000 2.313 23 G HA2 -0.261 3.699 3.960 0.000 0.000 0.215 23 G HA3 -0.261 3.699 3.960 0.000 0.000 0.215 23 G C 0.253 175.227 174.900 0.124 0.000 1.023 23 G CA -0.266 44.804 45.100 -0.049 0.000 0.626 23 G HN 0.588 nan 8.290 nan 0.000 0.503 24 Y N 0.228 120.561 120.300 0.055 0.000 2.607 24 Y HA 0.249 4.799 4.550 0.000 0.000 0.348 24 Y C 1.213 177.197 175.900 0.140 0.000 1.261 24 Y CA -0.515 57.645 58.100 0.100 0.000 1.480 24 Y CB 0.408 38.913 38.460 0.076 0.000 1.358 24 Y HN 0.337 nan 8.280 nan 0.000 0.630 25 W N 2.492 123.888 121.300 0.161 0.000 2.261 25 W HA 0.353 5.013 4.660 -0.000 0.000 0.323 25 W C 0.484 177.040 176.519 0.060 0.000 1.243 25 W CA 0.265 57.658 57.345 0.080 0.000 1.210 25 W CB 0.335 29.822 29.460 0.045 0.000 1.149 25 W HN 0.874 nan 8.180 nan 0.000 0.562 26 G N 4.354 112.866 108.800 -0.481 0.000 2.652 26 G HA2 -0.384 3.576 3.960 0.000 0.000 0.318 26 G HA3 -0.384 3.576 3.960 0.000 0.000 0.318 26 G C 0.863 175.751 174.900 -0.019 0.000 1.295 26 G CA 1.032 45.977 45.100 -0.259 0.000 0.999 26 G HN 0.712 nan 8.290 nan 0.000 0.548 27 L N 0.833 122.091 121.223 0.060 0.000 2.456 27 L HA 0.050 4.390 4.340 0.000 0.000 0.224 27 L C 2.996 179.912 176.870 0.077 0.000 1.148 27 L CA 1.061 55.931 54.840 0.050 0.000 0.825 27 L CB -0.380 41.708 42.059 0.049 0.000 0.937 27 L HN 0.426 nan 8.230 nan 0.000 0.450 28 R N -0.168 120.415 120.500 0.138 0.000 2.285 28 R HA -0.076 4.264 4.340 0.000 0.000 0.213 28 R C 1.926 178.360 176.300 0.223 0.000 1.068 28 R CA 1.312 57.508 56.100 0.160 0.000 1.004 28 R CB -0.031 30.368 30.300 0.164 0.000 0.873 28 R HN 0.420 nan 8.270 nan 0.000 0.467 29 S N -1.399 114.391 115.700 0.150 0.000 2.666 29 S HA 0.224 4.694 4.470 0.000 0.000 0.239 29 S C 1.146 175.753 174.600 0.011 0.000 1.031 29 S CA -0.552 57.697 58.200 0.082 0.000 1.015 29 S CB 0.600 63.834 63.200 0.057 0.000 0.981 29 S HN -0.022 nan 8.310 nan 0.000 0.547 30 K N 1.498 121.903 120.400 0.009 0.000 2.436 30 K HA 0.323 4.643 4.320 0.000 0.000 0.198 30 K C 0.505 177.094 176.600 -0.018 0.000 1.174 30 K CA 0.252 56.531 56.287 -0.014 0.000 0.951 30 K CB 0.162 32.648 32.500 -0.024 0.000 1.040 30 K HN 0.319 nan 8.250 nan 0.000 0.536 31 S N 1.292 116.984 115.700 -0.014 0.000 2.473 31 S HA 0.342 4.812 4.470 0.000 0.000 0.312 31 S C 0.401 174.959 174.600 -0.071 0.000 1.087 31 S CA -0.569 57.610 58.200 -0.035 0.000 1.077 31 S CB -1.062 62.126 63.200 -0.020 0.000 1.065 31 S HN 0.240 nan 8.310 nan 0.000 0.510 32 F N 4.598 124.479 119.950 -0.115 0.000 2.443 32 F HA 0.261 4.788 4.527 0.000 0.000 0.362 32 F C 1.416 177.047 175.800 -0.282 0.000 1.253 32 F CA 0.685 58.562 58.000 -0.205 0.000 1.417 32 F CB -1.543 37.281 39.000 -0.293 0.000 1.577 32 F HN 0.927 nan 8.300 nan 0.000 0.627 33 R N -1.489 118.912 120.500 -0.165 0.000 2.707 33 R HA 0.046 4.386 4.340 0.000 0.000 0.101 33 R C 1.749 177.999 176.300 -0.083 0.000 0.851 33 R CA 0.146 56.165 56.100 -0.134 0.000 2.367 33 R CB -0.287 29.945 30.300 -0.113 0.000 1.548 33 R HN 0.228 nan 8.270 nan 0.000 0.505 34 K N 0.778 121.147 120.400 -0.051 0.000 2.243 34 K HA 0.203 4.523 4.320 0.000 0.000 0.201 34 K C 1.749 178.336 176.600 -0.022 0.000 1.051 34 K CA 1.024 57.299 56.287 -0.020 0.000 0.970 34 K CB 0.324 32.830 32.500 0.010 0.000 0.755 34 K HN 0.245 nan 8.250 nan 0.000 0.465 35 A N 2.103 124.913 122.820 -0.016 0.000 1.877 35 A HA -0.205 4.115 4.320 0.000 0.000 0.216 35 A C 2.250 179.796 177.584 -0.064 0.000 1.186 35 A CA 1.658 53.714 52.037 0.032 0.000 0.620 35 A CB -0.505 18.509 19.000 0.024 0.000 0.822 35 A HN 0.297 nan 8.150 nan 0.000 0.443 36 R N 0.009 120.406 120.500 -0.171 0.000 2.083 36 R HA -0.209 4.131 4.340 0.000 0.000 0.237 36 R C 1.973 177.924 176.300 -0.580 0.000 1.137 36 R CA 2.032 57.901 56.100 -0.385 0.000 0.951 36 R CB -0.436 29.635 30.300 -0.383 0.000 0.851 36 R HN 0.652 nan 8.270 nan 0.000 0.434 37 E N -0.455 119.571 120.200 -0.290 0.000 2.058 37 E HA -0.173 4.177 4.350 0.000 0.000 0.194 37 E C 1.967 178.524 176.600 -0.072 0.000 0.997 37 E CA 2.075 58.429 56.400 -0.076 0.000 0.801 37 E CB -0.089 29.627 29.700 0.027 0.000 0.746 37 E HN 0.452 nan 8.360 nan 0.000 0.450 38 T N 1.525 116.018 114.554 -0.102 0.000 2.684 38 T HA -0.157 4.193 4.350 0.000 0.000 0.267 38 T C 1.909 176.536 174.700 -0.122 0.000 1.036 38 T CA 0.943 62.963 62.100 -0.133 0.000 1.148 38 T CB -0.244 68.508 68.868 -0.193 0.000 0.863 38 T HN 0.110 nan 8.240 nan 0.000 0.436 39 L N -0.306 120.865 121.223 -0.085 0.000 2.191 39 L HA -0.029 4.311 4.340 0.000 0.000 0.212 39 L C 2.265 179.122 176.870 -0.021 0.000 1.103 39 L CA 1.156 55.980 54.840 -0.027 0.000 0.769 39 L CB -0.622 41.409 42.059 -0.047 0.000 0.908 39 L HN 0.298 nan 8.230 nan 0.000 0.438 40 F N 0.013 119.932 119.950 -0.051 0.000 2.095 40 F HA -0.301 4.226 4.527 0.000 0.000 0.298 40 F C 2.671 178.373 175.800 -0.163 0.000 1.104 40 F CA 0.807 58.754 58.000 -0.088 0.000 1.232 40 F CB -0.266 38.682 39.000 -0.087 0.000 0.987 40 F HN 0.087 nan 8.300 nan 0.000 0.475 41 A N -0.022 122.782 122.820 -0.027 0.000 1.930 41 A HA -0.076 4.244 4.320 0.000 0.000 0.217 41 A C 2.260 179.585 177.584 -0.432 0.000 1.175 41 A CA 1.422 53.240 52.037 -0.365 0.000 0.627 41 A CB -1.142 17.615 19.000 -0.404 0.000 0.815 41 A HN 0.333 nan 8.150 nan 0.000 0.443 42 A N -0.555 122.181 122.820 -0.141 0.000 2.019 42 A HA 0.124 4.444 4.320 0.000 0.000 0.219 42 A C 2.251 179.856 177.584 0.036 0.000 1.164 42 A CA 1.840 53.888 52.037 0.019 0.000 0.644 42 A CB -1.044 18.013 19.000 0.095 0.000 0.805 42 A HN 0.667 nan 8.150 nan 0.000 0.449 43 G N -0.474 108.333 108.800 0.013 0.000 2.408 43 G HA2 -0.152 3.808 3.960 0.000 0.000 0.215 43 G HA3 -0.152 3.808 3.960 0.000 0.000 0.215 43 G C 1.423 176.346 174.900 0.039 0.000 1.156 43 G CA 0.737 45.866 45.100 0.048 0.000 0.793 43 G HN 0.517 nan 8.290 nan 0.000 0.535 44 N N 0.014 118.687 118.700 -0.046 0.000 2.135 44 N HA -0.040 4.700 4.740 0.000 0.000 0.186 44 N C 1.909 177.450 175.510 0.053 0.000 1.027 44 N CA 0.657 53.693 53.050 -0.022 0.000 0.849 44 N CB -0.454 37.962 38.487 -0.118 0.000 1.002 44 N HN 0.491 nan 8.380 nan 0.000 0.425 45 Y N 1.770 122.002 120.300 -0.113 0.000 2.069 45 Y HA -0.305 4.245 4.550 0.000 0.000 0.278 45 Y C 2.631 178.248 175.900 -0.471 0.000 1.175 45 Y CA 0.936 58.786 58.100 -0.417 0.000 1.134 45 Y CB -0.207 38.003 38.460 -0.417 0.000 0.965 45 Y HN 0.085 nan 8.280 nan 0.000 0.498 46 A N -0.021 122.798 122.820 -0.001 0.000 1.841 46 A HA -0.331 3.989 4.320 0.000 0.000 0.216 46 A C 1.986 179.642 177.584 0.120 0.000 1.199 46 A CA 1.936 54.007 52.037 0.056 0.000 0.621 46 A CB -1.680 17.378 19.000 0.097 0.000 0.835 46 A HN 0.654 nan 8.150 nan 0.000 0.445 47 Y N 0.609 120.928 120.300 0.032 0.000 2.241 47 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 47 Y C 2.498 178.444 175.900 0.076 0.000 1.166 47 Y CA 1.634 59.763 58.100 0.048 0.000 1.203 47 Y CB -0.284 38.195 38.460 0.032 0.000 0.977 47 Y HN 0.320 nan 8.280 nan 0.000 0.529 48 A N -0.933 122.043 122.820 0.260 0.000 1.930 48 A HA -0.111 4.209 4.320 0.000 0.000 0.215 48 A C 1.656 179.415 177.584 0.293 0.000 1.176 48 A CA 1.513 53.708 52.037 0.264 0.000 0.632 48 A CB -0.778 18.418 19.000 0.327 0.000 0.819 48 A HN 0.597 nan 8.150 nan 0.000 0.445 49 H N -0.175 118.932 119.070 0.063 0.000 2.502 49 H HA 0.109 4.665 4.556 0.000 0.000 0.283 49 H C 2.089 177.413 175.328 -0.006 0.000 1.015 49 H CA 0.897 56.959 56.048 0.023 0.000 1.298 49 H CB -0.156 29.627 29.762 0.034 0.000 1.411 49 H HN 0.469 nan 8.280 nan 0.000 0.556 50 R N 0.579 121.132 120.500 0.088 0.000 2.092 50 R HA -0.068 4.272 4.340 0.000 0.000 0.231 50 R C 1.907 178.188 176.300 -0.031 0.000 1.119 50 R CA 0.787 56.892 56.100 0.009 0.000 0.970 50 R CB 0.147 30.415 30.300 -0.053 0.000 0.864 50 R HN 0.198 nan 8.270 nan 0.000 0.440 51 K N 0.912 121.269 120.400 -0.073 0.000 1.985 51 K HA -0.109 4.211 4.320 0.000 0.000 0.210 51 K C 2.084 178.670 176.600 -0.024 0.000 1.047 51 K CA 1.303 57.547 56.287 -0.071 0.000 0.932 51 K CB -0.312 32.136 32.500 -0.086 0.000 0.716 51 K HN 0.213 nan 8.250 nan 0.000 0.439 52 R N 0.748 121.243 120.500 -0.010 0.000 2.117 52 R HA -0.140 4.200 4.340 0.000 0.000 0.243 52 R C 2.504 178.780 176.300 -0.039 0.000 1.143 52 R CA 1.297 57.371 56.100 -0.042 0.000 0.968 52 R CB -0.403 29.839 30.300 -0.098 0.000 0.863 52 R HN 0.231 nan 8.270 nan 0.000 0.444 53 R N 1.794 122.296 120.500 0.003 0.000 2.112 53 R HA -0.212 4.128 4.340 0.000 0.000 0.242 53 R C 1.944 178.307 176.300 0.105 0.000 1.137 53 R CA 2.067 58.211 56.100 0.073 0.000 0.944 53 R CB -0.061 30.305 30.300 0.109 0.000 0.857 53 R HN 0.149 nan 8.270 nan 0.000 0.435 54 K N -0.217 120.209 120.400 0.044 0.000 2.044 54 K HA -0.197 4.123 4.320 0.000 0.000 0.210 54 K C 2.271 178.861 176.600 -0.016 0.000 1.049 54 K CA 2.097 58.400 56.287 0.027 0.000 0.927 54 K CB -0.190 32.320 32.500 0.017 0.000 0.713 54 K HN 0.277 nan 8.250 nan 0.000 0.443 55 R N 0.859 121.337 120.500 -0.037 0.000 2.081 55 R HA -0.117 4.223 4.340 0.000 0.000 0.235 55 R C 1.812 178.022 176.300 -0.151 0.000 1.131 55 R CA 1.431 57.485 56.100 -0.076 0.000 0.960 55 R CB -0.454 29.806 30.300 -0.066 0.000 0.856 55 R HN 0.284 nan 8.270 nan 0.000 0.436 56 D N 0.450 120.747 120.400 -0.171 0.000 2.123 56 D HA -0.152 4.488 4.640 0.000 0.000 0.196 56 D C 1.793 177.776 176.300 -0.529 0.000 0.992 56 D CA 1.301 55.111 54.000 -0.317 0.000 0.833 56 D CB -0.244 40.353 40.800 -0.338 0.000 0.954 56 D HN 0.134 nan 8.370 nan 0.000 0.455 57 F N 1.148 120.779 119.950 -0.532 0.000 2.206 57 F HA 0.016 4.543 4.527 0.000 0.000 0.298 57 F C 2.457 177.491 175.800 -1.276 0.000 1.090 57 F CA 0.621 58.006 58.000 -1.024 0.000 1.323 57 F CB -0.190 38.056 39.000 -1.257 0.000 1.028 57 F HN -0.178 nan 8.300 nan 0.000 0.492 58 R N 0.167 120.302 120.500 -0.609 0.000 2.115 58 R HA -0.203 4.137 4.340 0.000 0.000 0.239 58 R C 2.320 178.517 176.300 -0.170 0.000 1.133 58 R CA 1.542 57.531 56.100 -0.185 0.000 0.935 58 R CB -0.588 29.692 30.300 -0.034 0.000 0.853 58 R HN 0.110 nan 8.270 nan 0.000 0.433 59 R N 0.995 121.360 120.500 -0.225 0.000 2.115 59 R HA -0.185 4.155 4.340 0.000 0.000 0.239 59 R C 2.331 178.514 176.300 -0.194 0.000 1.133 59 R CA 1.379 57.361 56.100 -0.198 0.000 0.935 59 R CB -1.284 28.888 30.300 -0.214 0.000 0.853 59 R HN 0.339 nan 8.270 nan 0.000 0.433 60 L N -0.070 120.968 121.223 -0.307 0.000 1.956 60 L HA -0.255 4.085 4.340 0.000 0.000 0.216 60 L C 2.254 179.116 176.870 -0.013 0.000 1.073 60 L CA 2.086 56.783 54.840 -0.237 0.000 0.762 60 L CB -0.725 41.085 42.059 -0.415 0.000 0.889 60 L HN 0.253 nan 8.230 nan 0.000 0.433 61 W N 0.563 121.880 121.300 0.028 0.000 2.298 61 W HA -0.268 4.392 4.660 0.000 0.000 0.328 61 W C 2.696 179.245 176.519 0.049 0.000 1.259 61 W CA 1.054 58.441 57.345 0.070 0.000 1.251 61 W CB -1.494 28.034 29.460 0.112 0.000 1.161 61 W HN 0.211 nan 8.180 nan 0.000 0.466 62 I N 0.002 120.708 120.570 0.228 0.000 2.145 62 I HA -0.362 3.808 4.170 0.000 0.000 0.244 62 I C 2.207 178.298 176.117 -0.044 0.000 1.075 62 I CA 1.799 63.081 61.300 -0.030 0.000 1.332 62 I CB -1.244 36.566 38.000 -0.317 0.000 1.033 62 I HN -0.216 nan 8.210 nan 0.000 0.410 63 V N 0.658 120.550 119.914 -0.038 0.000 2.407 63 V HA -0.262 3.858 4.120 0.000 0.000 0.248 63 V C 2.551 178.664 176.094 0.033 0.000 1.055 63 V CA 1.843 64.127 62.300 -0.027 0.000 1.049 63 V CB -0.762 31.030 31.823 -0.051 0.000 0.662 63 V HN 0.386 nan 8.190 nan 0.000 0.455 64 R N -0.388 120.157 120.500 0.075 0.000 2.062 64 R HA 0.036 4.376 4.340 0.000 0.000 0.229 64 R C 2.303 178.654 176.300 0.085 0.000 1.128 64 R CA 1.388 57.528 56.100 0.065 0.000 0.960 64 R CB -0.385 29.969 30.300 0.090 0.000 0.855 64 R HN 0.384 nan 8.270 nan 0.000 0.432 65 I N 1.249 121.946 120.570 0.211 0.000 2.399 65 I HA -0.342 3.828 4.170 0.000 0.000 0.254 65 I C 2.160 178.534 176.117 0.428 0.000 1.146 65 I CA 1.339 62.866 61.300 0.379 0.000 1.412 65 I CB -0.389 37.968 38.000 0.595 0.000 1.076 65 I HN 0.353 nan 8.210 nan 0.000 0.432 66 N N 0.338 119.237 118.700 0.331 0.000 2.148 66 N HA -0.116 4.624 4.740 0.000 0.000 0.186 66 N C 2.067 177.662 175.510 0.142 0.000 1.031 66 N CA 0.990 54.219 53.050 0.298 0.000 0.848 66 N CB -0.006 38.600 38.487 0.199 0.000 1.005 66 N HN 0.266 nan 8.380 nan 0.000 0.427 67 A N 1.254 124.111 122.820 0.062 0.000 1.873 67 A HA -0.180 4.140 4.320 0.000 0.000 0.218 67 A C 2.334 179.883 177.584 -0.059 0.000 1.193 67 A CA 2.130 54.166 52.037 -0.001 0.000 0.629 67 A CB -1.296 17.690 19.000 -0.024 0.000 0.826 67 A HN 0.496 nan 8.150 nan 0.000 0.447 68 A N -0.268 122.474 122.820 -0.130 0.000 1.859 68 A HA -0.278 4.042 4.320 0.000 0.000 0.217 68 A C 2.449 179.870 177.584 -0.271 0.000 1.198 68 A CA 2.320 54.170 52.037 -0.313 0.000 0.629 68 A CB -1.677 16.922 19.000 -0.668 0.000 0.830 68 A HN 1.394 nan 8.150 nan 0.000 0.446 69 C N -1.784 117.481 119.300 -0.059 0.000 2.491 69 C HA 0.311 4.771 4.460 0.000 0.000 0.277 69 C C 2.305 177.282 174.990 -0.021 0.000 1.455 69 C CA 0.412 59.408 59.018 -0.037 0.000 1.758 69 C CB -1.667 26.022 27.740 -0.085 0.000 1.745 69 C HN 0.520 nan 8.230 nan 0.000 0.558 70 R N 0.219 120.718 120.500 -0.002 0.000 2.299 70 R HA 0.069 4.409 4.340 0.000 0.000 0.197 70 R C 2.275 178.581 176.300 0.010 0.000 0.971 70 R CA 0.588 56.703 56.100 0.026 0.000 1.030 70 R CB -0.182 30.140 30.300 0.037 0.000 0.932 70 R HN 0.675 nan 8.270 nan 0.000 0.477 71 Q N -1.257 118.513 119.800 -0.050 0.000 2.425 71 Q HA -0.014 4.326 4.340 0.000 0.000 0.204 71 Q C 0.204 176.298 176.000 0.157 0.000 0.933 71 Q CA 0.729 56.525 55.803 -0.013 0.000 0.939 71 Q CB 0.498 29.170 28.738 -0.109 0.000 1.044 71 Q HN 0.576 nan 8.270 nan 0.000 0.513 72 H N -1.416 117.656 119.070 0.004 0.000 2.510 72 H HA 0.286 4.842 4.556 0.000 0.000 0.266 72 H C 0.651 175.972 175.328 -0.012 0.000 1.146 72 H CA -0.399 55.644 56.048 -0.008 0.000 0.993 72 H CB 1.029 30.777 29.762 -0.022 0.000 1.727 72 H HN 0.339 nan 8.280 nan 0.000 0.590 73 G N 1.501 110.368 108.800 0.112 0.000 2.947 73 G HA2 -0.297 3.663 3.960 0.000 0.000 0.251 73 G HA3 -0.297 3.663 3.960 0.000 0.000 0.251 73 G C -0.208 174.731 174.900 0.065 0.000 1.481 73 G CA -0.405 44.737 45.100 0.070 0.000 1.006 73 G HN 0.250 nan 8.290 nan 0.000 0.561 74 L N 1.676 122.936 121.223 0.062 0.000 2.594 74 L HA 0.332 4.672 4.340 0.000 0.000 0.323 74 L C 0.370 177.298 176.870 0.097 0.000 1.306 74 L CA 0.307 55.192 54.840 0.075 0.000 0.841 74 L CB -1.167 40.940 42.059 0.079 0.000 1.055 74 L HN 1.349 nan 8.230 nan 0.000 0.565 75 N N -0.724 118.051 118.700 0.126 0.000 2.457 75 N HA 0.215 4.955 4.740 0.000 0.000 0.290 75 N C 0.634 176.289 175.510 0.241 0.000 1.232 75 N CA -0.591 52.561 53.050 0.169 0.000 0.852 75 N CB -0.029 38.544 38.487 0.144 0.000 1.313 75 N HN 0.715 nan 8.380 nan 0.000 0.522 76 Y N 1.054 121.466 120.300 0.187 0.000 2.062 76 Y HA -0.349 4.201 4.550 0.000 0.000 0.276 76 Y C 2.064 178.061 175.900 0.161 0.000 1.189 76 Y CA 2.864 61.095 58.100 0.219 0.000 1.130 76 Y CB -0.553 38.002 38.460 0.159 0.000 0.959 76 Y HN 0.582 nan 8.280 nan 0.000 0.499 77 S N -0.541 115.308 115.700 0.250 0.000 2.378 77 S HA -0.303 4.167 4.470 0.000 0.000 0.229 77 S C 1.876 176.503 174.600 0.045 0.000 1.052 77 S CA 2.075 60.357 58.200 0.135 0.000 1.084 77 S CB -0.945 62.328 63.200 0.120 0.000 0.950 77 S HN 0.624 nan 8.310 nan 0.000 0.440 78 T N 1.919 116.529 114.554 0.092 0.000 2.612 78 T HA -0.040 4.310 4.350 0.000 0.000 0.259 78 T C 1.390 176.168 174.700 0.130 0.000 1.065 78 T CA 1.267 63.439 62.100 0.120 0.000 1.167 78 T CB -0.817 68.126 68.868 0.125 0.000 0.863 78 T HN 0.449 nan 8.240 nan 0.000 0.407 79 F N 1.470 121.386 119.950 -0.056 0.000 2.079 79 F HA -0.290 4.237 4.527 0.000 0.000 0.296 79 F C 1.955 177.657 175.800 -0.163 0.000 1.084 79 F CA 1.124 59.061 58.000 -0.104 0.000 1.236 79 F CB -0.134 38.806 39.000 -0.100 0.000 0.984 79 F HN 0.073 nan 8.300 nan 0.000 0.488 80 I N 0.010 120.330 120.570 -0.418 0.000 2.315 80 I HA -0.261 3.909 4.170 0.000 0.000 0.248 80 I C 2.275 178.277 176.117 -0.193 0.000 1.117 80 I CA 1.620 62.609 61.300 -0.518 0.000 1.404 80 I CB -1.854 35.790 38.000 -0.593 0.000 1.071 80 I HN 0.293 nan 8.210 nan 0.000 0.419 81 H N 1.244 120.214 119.070 -0.167 0.000 2.293 81 H HA -0.094 4.462 4.556 0.000 0.000 0.300 81 H C 2.252 177.535 175.328 -0.074 0.000 1.082 81 H CA 1.838 57.832 56.048 -0.090 0.000 1.308 81 H CB -0.664 29.073 29.762 -0.042 0.000 1.375 81 H HN 0.253 nan 8.280 nan 0.000 0.495 82 G N 0.747 109.504 108.800 -0.071 0.000 2.529 82 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 82 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 82 G C 1.705 176.528 174.900 -0.128 0.000 1.177 82 G CA 1.208 46.242 45.100 -0.111 0.000 0.773 82 G HN 0.370 nan 8.290 nan 0.000 0.573 83 L N 0.580 121.723 121.223 -0.134 0.000 1.990 83 L HA -0.070 4.270 4.340 0.000 0.000 0.213 83 L C 2.760 179.547 176.870 -0.138 0.000 1.072 83 L CA 2.096 56.840 54.840 -0.160 0.000 0.755 83 L CB -0.799 41.082 42.059 -0.297 0.000 0.889 83 L HN 0.132 nan 8.230 nan 0.000 0.432 84 K N -0.092 120.227 120.400 -0.135 0.000 2.059 84 K HA -0.214 4.106 4.320 0.000 0.000 0.212 84 K C 2.084 178.622 176.600 -0.103 0.000 1.050 84 K CA 1.768 58.003 56.287 -0.086 0.000 0.927 84 K CB -0.142 32.354 32.500 -0.006 0.000 0.714 84 K HN 0.261 nan 8.250 nan 0.000 0.447 85 K N -1.011 119.281 120.400 -0.180 0.000 2.076 85 K HA 0.075 4.395 4.320 0.000 0.000 0.204 85 K C 2.059 178.590 176.600 -0.116 0.000 1.051 85 K CA 0.897 57.080 56.287 -0.173 0.000 0.949 85 K CB -0.155 32.173 32.500 -0.286 0.000 0.726 85 K HN 0.166 nan 8.250 nan 0.000 0.443 86 A N 0.676 123.429 122.820 -0.113 0.000 2.084 86 A HA -0.091 4.229 4.320 0.000 0.000 0.221 86 A C 1.722 179.268 177.584 -0.064 0.000 1.161 86 A CA 1.810 53.800 52.037 -0.078 0.000 0.653 86 A CB -0.805 18.155 19.000 -0.066 0.000 0.802 86 A HN 0.516 nan 8.150 nan 0.000 0.457 87 G N -1.217 107.542 108.800 -0.069 0.000 2.175 87 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 87 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 87 G C 0.269 175.138 174.900 -0.053 0.000 0.982 87 G CA 0.041 45.108 45.100 -0.054 0.000 0.641 87 G HN 1.124 nan 8.290 nan 0.000 0.527 88 I N -0.236 120.296 120.570 -0.063 0.000 2.293 88 I HA 0.420 4.590 4.170 0.000 0.000 0.299 88 I C 0.956 177.029 176.117 -0.074 0.000 1.153 88 I CA -0.072 61.191 61.300 -0.062 0.000 1.302 88 I CB 0.804 38.766 38.000 -0.062 0.000 1.460 88 I HN 0.200 nan 8.210 nan 0.000 0.552 89 E N 4.291 124.456 120.200 -0.058 0.000 2.416 89 E HA 0.042 4.392 4.350 0.000 0.000 0.189 89 E C 0.552 177.121 176.600 -0.053 0.000 1.091 89 E CA -0.099 56.269 56.400 -0.053 0.000 0.889 89 E CB 0.425 30.103 29.700 -0.037 0.000 1.015 89 E HN 0.746 nan 8.360 nan 0.000 0.479 90 V N 0.275 120.153 119.914 -0.059 0.000 3.966 90 V HA -0.136 3.984 4.120 0.000 0.000 0.135 90 V C 1.631 177.685 176.094 -0.067 0.000 1.181 90 V CA 0.612 62.880 62.300 -0.054 0.000 1.361 90 V CB -0.331 31.465 31.823 -0.045 0.000 1.132 90 V HN 0.402 nan 8.190 nan 0.000 0.390 91 D N 0.313 120.676 120.400 -0.062 0.000 4.494 91 D HA -0.376 4.264 4.640 0.000 0.000 0.296 91 D C 1.169 177.419 176.300 -0.083 0.000 0.698 91 D CA 2.624 56.589 54.000 -0.058 0.000 1.701 91 D CB -0.480 40.263 40.800 -0.096 0.000 0.986 91 D HN 0.743 nan 8.370 nan 0.000 0.424 92 R N 0.794 121.246 120.500 -0.081 0.000 2.992 92 R HA -0.287 4.053 4.340 0.000 0.000 0.263 92 R C 0.937 177.140 176.300 -0.162 0.000 0.902 92 R CA 1.568 57.616 56.100 -0.086 0.000 0.667 92 R CB -0.845 29.397 30.300 -0.097 0.000 1.504 92 R HN 0.445 nan 8.270 nan 0.000 0.489 93 K N 1.250 121.612 120.400 -0.063 0.000 2.666 93 K HA -0.406 3.914 4.320 0.000 0.000 0.196 93 K C 1.425 177.694 176.600 -0.551 0.000 0.808 93 K CA 2.779 59.042 56.287 -0.041 0.000 0.967 93 K CB -1.007 31.683 32.500 0.317 0.000 1.358 93 K HN 0.722 nan 8.250 nan 0.000 0.576 94 N N 0.322 118.211 118.700 -1.352 0.000 2.069 94 N HA -0.183 4.557 4.740 0.000 0.000 0.196 94 N C 1.480 176.500 175.510 -0.817 0.000 1.024 94 N CA 2.138 53.977 53.050 -2.019 0.000 0.869 94 N CB -0.297 37.277 38.487 -1.523 0.000 1.035 94 N HN 0.355 nan 8.380 nan 0.000 0.434 95 L N -0.517 120.435 121.223 -0.452 0.000 2.313 95 L HA 0.134 4.474 4.340 0.000 0.000 0.214 95 L C 1.040 177.854 176.870 -0.092 0.000 1.119 95 L CA 0.513 55.225 54.840 -0.214 0.000 0.809 95 L CB -0.342 41.635 42.059 -0.137 0.000 0.933 95 L HN 0.171 nan 8.230 nan 0.000 0.449 96 A N 0.545 123.334 122.820 -0.051 0.000 3.033 96 A HA -0.002 4.318 4.320 0.000 0.000 0.250 96 A C 0.898 178.553 177.584 0.118 0.000 1.633 96 A CA 0.077 52.211 52.037 0.163 0.000 1.290 96 A CB -0.713 18.485 19.000 0.331 0.000 1.048 96 A HN 0.441 nan 8.150 nan 0.000 0.648 97 D N -0.473 119.938 120.400 0.019 0.000 2.360 97 D HA -0.052 4.588 4.640 0.000 0.000 0.210 97 D C 1.307 177.615 176.300 0.014 0.000 1.047 97 D CA -0.042 53.964 54.000 0.010 0.000 0.854 97 D CB -0.414 40.383 40.800 -0.004 0.000 0.936 97 D HN 0.458 nan 8.370 nan 0.000 0.514 98 L N 0.829 122.097 121.223 0.076 0.000 2.137 98 L HA -0.233 4.107 4.340 0.000 0.000 0.213 98 L C 2.707 179.598 176.870 0.036 0.000 1.085 98 L CA 1.445 56.357 54.840 0.120 0.000 0.760 98 L CB -0.607 41.610 42.059 0.264 0.000 0.893 98 L HN 0.087 nan 8.230 nan 0.000 0.434 99 A N -0.547 122.171 122.820 -0.171 0.000 1.997 99 A HA -0.169 4.151 4.320 0.000 0.000 0.221 99 A C 2.184 179.596 177.584 -0.287 0.000 1.172 99 A CA 2.263 53.918 52.037 -0.638 0.000 0.645 99 A CB -0.606 17.907 19.000 -0.811 0.000 0.813 99 A HN 0.264 nan 8.150 nan 0.000 0.454 100 V N -0.797 119.037 119.914 -0.134 0.000 2.423 100 V HA 0.041 4.161 4.120 0.000 0.000 0.233 100 V C 1.132 177.208 176.094 -0.031 0.000 1.067 100 V CA 0.596 62.853 62.300 -0.072 0.000 1.073 100 V CB -0.548 31.255 31.823 -0.034 0.000 0.715 100 V HN 0.413 nan 8.190 nan 0.000 0.485 101 R N 1.472 121.968 120.500 -0.006 0.000 2.298 101 R HA 0.290 4.630 4.340 0.000 0.000 0.310 101 R C -0.389 175.927 176.300 0.027 0.000 1.068 101 R CA 0.051 56.157 56.100 0.011 0.000 0.957 101 R CB 0.391 30.701 30.300 0.016 0.000 1.003 101 R HN 0.453 nan 8.270 nan 0.000 0.454 102 E N 1.201 121.422 120.200 0.034 0.000 2.399 102 E HA -0.092 4.258 4.350 0.000 0.000 0.273 102 E C -2.036 174.619 176.600 0.091 0.000 1.059 102 E CA 0.157 56.593 56.400 0.059 0.000 0.789 102 E CB -1.343 28.399 29.700 0.070 0.000 1.327 102 E HN 0.600 nan 8.360 nan 0.000 0.398 103 P HA -0.176 nan 4.420 nan 0.000 0.222 103 P C 1.423 178.826 177.300 0.170 0.000 1.147 103 P CA 1.131 64.293 63.100 0.103 0.000 0.790 103 P CB 0.323 32.054 31.700 0.050 0.000 0.780 104 Q N -0.170 119.699 119.800 0.115 0.000 2.020 104 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 104 Q C 2.368 178.430 176.000 0.104 0.000 0.982 104 Q CA 1.392 57.252 55.803 0.095 0.000 0.838 104 Q CB -0.692 28.080 28.738 0.056 0.000 0.899 104 Q HN 0.135 nan 8.270 nan 0.000 0.423 105 V N 0.732 120.709 119.914 0.106 0.000 2.295 105 V HA -0.258 3.862 4.120 0.000 0.000 0.246 105 V C 1.980 178.145 176.094 0.117 0.000 1.049 105 V CA 1.832 64.186 62.300 0.091 0.000 1.024 105 V CB -0.665 31.209 31.823 0.086 0.000 0.648 105 V HN 0.283 nan 8.190 nan 0.000 0.447 106 F N 1.335 121.312 119.950 0.045 0.000 2.069 106 F HA -0.234 4.293 4.527 0.000 0.000 0.298 106 F C 2.355 178.184 175.800 0.048 0.000 1.113 106 F CA 1.655 59.684 58.000 0.048 0.000 1.214 106 F CB -0.650 38.363 39.000 0.022 0.000 0.978 106 F HN 0.085 nan 8.300 nan 0.000 0.474 107 A N -0.114 122.878 122.820 0.286 0.000 1.903 107 A HA -0.301 4.019 4.320 0.000 0.000 0.219 107 A C 2.278 179.861 177.584 -0.002 0.000 1.191 107 A CA 2.132 54.290 52.037 0.202 0.000 0.638 107 A CB -1.115 17.972 19.000 0.145 0.000 0.823 107 A HN 0.527 nan 8.150 nan 0.000 0.451 108 E N -0.419 119.777 120.200 -0.007 0.000 2.110 108 E HA -0.140 4.210 4.350 0.000 0.000 0.193 108 E C 2.019 178.581 176.600 -0.063 0.000 0.988 108 E CA 0.986 57.365 56.400 -0.035 0.000 0.804 108 E CB -0.199 29.493 29.700 -0.014 0.000 0.745 108 E HN 0.689 nan 8.360 nan 0.000 0.458 109 L N 0.173 121.333 121.223 -0.106 0.000 2.141 109 L HA -0.163 4.177 4.340 0.000 0.000 0.209 109 L C 2.504 179.313 176.870 -0.103 0.000 1.094 109 L CA 0.509 55.288 54.840 -0.101 0.000 0.763 109 L CB -0.307 41.667 42.059 -0.142 0.000 0.908 109 L HN 0.025 nan 8.230 nan 0.000 0.437 110 V N -0.368 119.379 119.914 -0.278 0.000 2.287 110 V HA -0.244 3.876 4.120 0.000 0.000 0.248 110 V C 2.528 178.561 176.094 -0.101 0.000 1.053 110 V CA 1.619 63.743 62.300 -0.293 0.000 1.027 110 V CB -0.511 31.192 31.823 -0.199 0.000 0.646 110 V HN 0.436 nan 8.190 nan 0.000 0.447 111 E N 0.368 120.520 120.200 -0.080 0.000 2.007 111 E HA -0.179 4.171 4.350 0.000 0.000 0.194 111 E C 2.382 178.963 176.600 -0.032 0.000 0.999 111 E CA 1.005 57.373 56.400 -0.053 0.000 0.811 111 E CB -0.568 29.099 29.700 -0.055 0.000 0.762 111 E HN 0.459 nan 8.360 nan 0.000 0.450 112 R N 0.905 121.388 120.500 -0.029 0.000 2.134 112 R HA -0.179 4.161 4.340 0.000 0.000 0.248 112 R C 2.270 178.562 176.300 -0.013 0.000 1.143 112 R CA 1.530 57.617 56.100 -0.022 0.000 0.957 112 R CB -1.291 28.996 30.300 -0.021 0.000 0.867 112 R HN 0.257 nan 8.270 nan 0.000 0.441 113 A N 2.558 125.387 122.820 0.016 0.000 1.851 113 A HA -0.213 4.107 4.320 0.000 0.000 0.216 113 A C 2.025 179.618 177.584 0.016 0.000 1.195 113 A CA 2.080 54.141 52.037 0.040 0.000 0.622 113 A CB -0.478 18.631 19.000 0.181 0.000 0.831 113 A HN 0.490 nan 8.150 nan 0.000 0.444 114 K N -0.111 120.301 120.400 0.019 0.000 2.515 114 K HA 0.200 4.520 4.320 0.000 0.000 0.196 114 K C 1.735 178.330 176.600 -0.008 0.000 1.038 114 K CA 0.944 57.237 56.287 0.009 0.000 0.967 114 K CB -0.301 32.205 32.500 0.009 0.000 0.780 114 K HN 0.337 nan 8.250 nan 0.000 0.483 115 A N 1.990 124.800 122.820 -0.017 0.000 1.898 115 A HA 0.154 4.474 4.320 0.000 0.000 0.214 115 A C 2.393 179.959 177.584 -0.029 0.000 1.183 115 A CA 1.036 53.060 52.037 -0.022 0.000 0.622 115 A CB -0.452 18.533 19.000 -0.024 0.000 0.824 115 A HN 0.380 nan 8.150 nan 0.000 0.444 116 A N -1.083 121.712 122.820 -0.041 0.000 2.209 116 A HA -0.022 4.298 4.320 0.000 0.000 0.212 116 A C 1.995 179.537 177.584 -0.071 0.000 1.158 116 A CA 1.055 53.056 52.037 -0.060 0.000 0.742 116 A CB -0.292 18.658 19.000 -0.082 0.000 0.790 116 A HN 0.499 nan 8.150 nan 0.000 0.472 117 Q N 0.251 120.021 119.800 -0.051 0.000 1.922 117 Q HA 0.016 4.356 4.340 0.000 0.000 0.201 117 Q C 1.417 177.407 176.000 -0.016 0.000 0.979 117 Q CA 1.450 57.231 55.803 -0.036 0.000 0.841 117 Q CB -0.969 27.768 28.738 -0.001 0.000 0.903 117 Q HN 0.537 nan 8.270 nan 0.000 0.431 118 G N 0.000 108.796 108.800 -0.007 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925