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 3ccm_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.710 176.600 0.184 0.000 1.382 7 E CA 0.000 56.523 56.400 0.205 0.000 0.976 7 E CB 0.000 29.777 29.700 0.129 0.000 0.812 8 R N 1.157 121.796 120.500 0.232 0.000 2.741 8 R HA 0.598 4.938 4.340 0.000 0.000 0.274 8 R C -1.860 174.548 176.300 0.180 0.000 1.029 8 R CA -0.814 55.393 56.100 0.177 0.000 0.880 8 R CB 1.102 31.492 30.300 0.150 0.000 1.264 8 R HN 0.146 nan 8.270 nan 0.000 0.465 9 V N 1.859 121.844 119.914 0.120 0.000 2.398 9 V HA 0.481 4.601 4.120 0.000 0.000 0.286 9 V C -0.440 175.708 176.094 0.090 0.000 1.026 9 V CA -0.522 61.833 62.300 0.093 0.000 0.868 9 V CB 1.510 33.365 31.823 0.053 0.000 0.982 9 V HN 0.507 nan 8.190 nan 0.000 0.443 10 V N 3.524 123.495 119.914 0.095 0.000 2.864 10 V HA 0.525 4.645 4.120 0.000 0.000 0.314 10 V C 0.105 176.190 176.094 -0.016 0.000 1.073 10 V CA -0.575 61.763 62.300 0.064 0.000 0.956 10 V CB 2.482 34.398 31.823 0.154 0.000 1.023 10 V HN 0.838 nan 8.190 nan 0.000 0.435 11 T N 5.372 119.890 114.554 -0.061 0.000 2.801 11 T HA 0.484 4.834 4.350 0.000 0.000 0.306 11 T C -0.249 174.322 174.700 -0.215 0.000 1.020 11 T CA -0.211 61.830 62.100 -0.099 0.000 0.948 11 T CB 0.093 68.927 68.868 -0.057 0.000 0.962 11 T HN 0.316 nan 8.240 nan 0.000 0.465 12 I N 6.556 126.953 120.570 -0.288 0.000 2.337 12 I HA 0.276 4.446 4.170 0.000 0.000 0.291 12 I C -2.079 173.900 176.117 -0.230 0.000 1.046 12 I CA -3.622 57.403 61.300 -0.460 0.000 1.324 12 I CB 0.250 38.001 38.000 -0.416 0.000 1.409 12 I HN 0.272 nan 8.210 nan 0.000 0.494 13 P HA 0.270 nan 4.420 nan 0.000 0.287 13 P C -0.047 177.224 177.300 -0.049 0.000 1.281 13 P CA -0.309 62.749 63.100 -0.070 0.000 0.781 13 P CB 1.454 33.139 31.700 -0.023 0.000 0.903 14 L N 3.802 124.998 121.223 -0.046 0.000 2.872 14 L HA 0.251 4.591 4.340 0.000 0.000 0.245 14 L C 2.279 179.131 176.870 -0.031 0.000 1.211 14 L CA -0.236 54.581 54.840 -0.038 0.000 1.013 14 L CB -0.455 41.573 42.059 -0.051 0.000 1.326 14 L HN 0.333 nan 8.230 nan 0.000 0.525 15 R N -1.308 119.180 120.500 -0.020 0.000 2.189 15 R HA -0.108 4.232 4.340 0.000 0.000 0.223 15 R C 0.701 176.992 176.300 -0.015 0.000 1.092 15 R CA 1.142 57.232 56.100 -0.018 0.000 0.989 15 R CB -0.301 29.992 30.300 -0.010 0.000 0.876 15 R HN 0.176 nan 8.270 nan 0.000 0.457 16 D N 1.324 121.720 120.400 -0.008 0.000 2.371 16 D HA 0.020 4.660 4.640 0.000 0.000 0.221 16 D C 1.615 177.904 176.300 -0.019 0.000 0.986 16 D CA 1.057 55.053 54.000 -0.006 0.000 0.899 16 D CB 0.227 41.033 40.800 0.009 0.000 0.902 16 D HN 0.456 nan 8.370 nan 0.000 0.530 17 A N 0.599 123.400 122.820 -0.032 0.000 2.121 17 A HA -0.122 4.198 4.320 0.000 0.000 0.218 17 A C 2.038 179.589 177.584 -0.055 0.000 1.154 17 A CA 0.550 52.556 52.037 -0.052 0.000 0.679 17 A CB -0.282 18.675 19.000 -0.072 0.000 0.795 17 A HN 0.114 nan 8.150 nan 0.000 0.458 18 R N -0.405 120.070 120.500 -0.042 0.000 2.237 18 R HA -0.027 4.313 4.340 0.000 0.000 0.219 18 R C 2.181 178.461 176.300 -0.033 0.000 1.080 18 R CA 0.826 56.903 56.100 -0.038 0.000 0.995 18 R CB -0.331 29.952 30.300 -0.028 0.000 0.875 18 R HN 0.514 nan 8.270 nan 0.000 0.462 19 A N 1.062 123.865 122.820 -0.029 0.000 1.968 19 A HA -0.108 4.212 4.320 0.000 0.000 0.217 19 A C 1.015 178.580 177.584 -0.032 0.000 1.169 19 A CA 0.526 52.549 52.037 -0.024 0.000 0.638 19 A CB -0.041 18.948 19.000 -0.017 0.000 0.812 19 A HN 0.179 nan 8.150 nan 0.000 0.446 20 E N 0.748 120.919 120.200 -0.049 0.000 2.373 20 E HA 0.320 4.670 4.350 0.000 0.000 0.263 20 E C -2.439 174.110 176.600 -0.084 0.000 1.073 20 E CA -2.462 53.897 56.400 -0.070 0.000 0.894 20 E CB 0.469 30.114 29.700 -0.091 0.000 1.008 20 E HN 0.173 nan 8.360 nan 0.000 0.420 21 P HA -0.034 nan 4.420 nan 0.000 0.267 21 P C -0.087 177.129 177.300 -0.140 0.000 1.200 21 P CA -0.015 63.034 63.100 -0.085 0.000 0.772 21 P CB 0.586 32.254 31.700 -0.054 0.000 0.855 22 N N 1.872 120.549 118.700 -0.038 0.000 2.091 22 N HA -0.210 4.530 4.740 0.000 0.000 0.193 22 N C 1.653 177.131 175.510 -0.053 0.000 1.021 22 N CA 1.549 54.578 53.050 -0.035 0.000 0.862 22 N CB -0.945 37.550 38.487 0.015 0.000 1.018 22 N HN 0.678 nan 8.380 nan 0.000 0.429 23 H N -0.008 119.035 119.070 -0.046 0.000 2.559 23 H HA 0.132 4.688 4.556 0.000 0.000 0.273 23 H C 0.295 175.581 175.328 -0.070 0.000 1.000 23 H CA 0.715 56.735 56.048 -0.047 0.000 1.195 23 H CB -0.012 29.738 29.762 -0.021 0.000 1.368 23 H HN 0.191 nan 8.280 nan 0.000 0.592 24 K N 0.521 120.618 120.400 -0.504 0.000 2.478 24 K HA 0.243 4.563 4.320 0.000 0.000 0.205 24 K C 1.689 178.112 176.600 -0.295 0.000 1.033 24 K CA -0.318 55.738 56.287 -0.385 0.000 1.091 24 K CB 0.878 33.118 32.500 -0.434 0.000 0.844 24 K HN 0.042 nan 8.250 nan 0.000 0.507 25 R N 0.915 121.254 120.500 -0.269 0.000 2.105 25 R HA -0.116 4.224 4.340 0.000 0.000 0.239 25 R C 2.202 178.322 176.300 -0.300 0.000 1.135 25 R CA 1.649 57.609 56.100 -0.233 0.000 0.967 25 R CB -0.267 29.925 30.300 -0.179 0.000 0.861 25 R HN 0.218 nan 8.270 nan 0.000 0.442 26 A N 1.305 123.833 122.820 -0.488 0.000 1.902 26 A HA -0.205 4.115 4.320 0.000 0.000 0.217 26 A C 1.433 178.697 177.584 -0.535 0.000 1.181 26 A CA 1.973 53.563 52.037 -0.745 0.000 0.623 26 A CB -0.415 17.631 19.000 -1.590 0.000 0.818 26 A HN 0.225 nan 8.150 nan 0.000 0.443 27 D N -0.506 119.666 120.400 -0.380 0.000 2.097 27 D HA -0.142 4.498 4.640 0.000 0.000 0.195 27 D C 1.938 178.208 176.300 -0.051 0.000 0.989 27 D CA 1.664 55.624 54.000 -0.067 0.000 0.827 27 D CB -0.147 40.647 40.800 -0.010 0.000 0.966 27 D HN 0.348 nan 8.370 nan 0.000 0.456 28 K N 0.771 121.112 120.400 -0.099 0.000 2.097 28 K HA 0.033 4.353 4.320 0.000 0.000 0.206 28 K C 1.787 178.356 176.600 -0.053 0.000 1.049 28 K CA 1.175 57.424 56.287 -0.064 0.000 0.933 28 K CB -0.516 31.937 32.500 -0.079 0.000 0.717 28 K HN 0.080 nan 8.250 nan 0.000 0.442 29 A N 0.230 122.996 122.820 -0.089 0.000 1.883 29 A HA -0.186 4.134 4.320 0.000 0.000 0.217 29 A C 2.152 179.723 177.584 -0.022 0.000 1.186 29 A CA 2.024 54.020 52.037 -0.069 0.000 0.624 29 A CB -0.559 18.372 19.000 -0.115 0.000 0.822 29 A HN 0.387 nan 8.150 nan 0.000 0.444 30 M N -0.440 119.162 119.600 0.003 0.000 2.358 30 M HA 0.022 4.502 4.480 0.000 0.000 0.264 30 M C 1.618 177.946 176.300 0.047 0.000 1.064 30 M CA 1.172 56.507 55.300 0.058 0.000 1.093 30 M CB -0.528 32.155 32.600 0.138 0.000 1.401 30 M HN 0.465 nan 8.290 nan 0.000 0.440 31 I N -1.654 118.934 120.570 0.031 0.000 2.400 31 I HA -0.221 3.949 4.170 0.000 0.000 0.248 31 I C 1.867 178.008 176.117 0.039 0.000 1.109 31 I CA 0.663 61.983 61.300 0.033 0.000 1.425 31 I CB -0.305 37.708 38.000 0.022 0.000 1.094 31 I HN 0.189 nan 8.210 nan 0.000 0.425 32 L N 0.619 121.861 121.223 0.032 0.000 2.083 32 L HA -0.220 4.120 4.340 0.000 0.000 0.209 32 L C 2.524 179.444 176.870 0.082 0.000 1.083 32 L CA 1.530 56.402 54.840 0.053 0.000 0.752 32 L CB -0.464 41.613 42.059 0.030 0.000 0.899 32 L HN 0.227 nan 8.230 nan 0.000 0.433 33 I N -0.471 120.128 120.570 0.050 0.000 2.226 33 I HA -0.312 3.858 4.170 0.000 0.000 0.245 33 I C 2.867 179.035 176.117 0.084 0.000 1.100 33 I CA 1.259 62.588 61.300 0.048 0.000 1.374 33 I CB -0.323 37.688 38.000 0.018 0.000 1.057 33 I HN 0.249 nan 8.210 nan 0.000 0.413 34 R N 1.203 121.743 120.500 0.066 0.000 2.075 34 R HA -0.174 4.166 4.340 0.000 0.000 0.232 34 R C 2.102 178.453 176.300 0.084 0.000 1.126 34 R CA 1.584 57.719 56.100 0.058 0.000 0.963 34 R CB -0.075 30.249 30.300 0.039 0.000 0.858 34 R HN 0.394 nan 8.270 nan 0.000 0.435 35 E N -0.787 119.470 120.200 0.095 0.000 2.106 35 E HA -0.223 4.127 4.350 0.000 0.000 0.192 35 E C 1.942 178.633 176.600 0.152 0.000 0.984 35 E CA 0.858 57.317 56.400 0.098 0.000 0.806 35 E CB -0.222 29.525 29.700 0.079 0.000 0.750 35 E HN 0.470 nan 8.360 nan 0.000 0.458 36 H N 1.159 120.296 119.070 0.111 0.000 2.326 36 H HA -0.049 4.507 4.556 0.000 0.000 0.301 36 H C 2.158 177.649 175.328 0.271 0.000 1.081 36 H CA 1.203 57.365 56.048 0.190 0.000 1.334 36 H CB 0.028 29.850 29.762 0.099 0.000 1.385 36 H HN 0.121 nan 8.280 nan 0.000 0.504 37 L N 0.175 121.614 121.223 0.360 0.000 2.093 37 L HA -0.120 4.220 4.340 0.000 0.000 0.208 37 L C 3.114 180.162 176.870 0.297 0.000 1.085 37 L CA 0.937 55.984 54.840 0.344 0.000 0.755 37 L CB -0.536 41.574 42.059 0.085 0.000 0.904 37 L HN 0.237 nan 8.230 nan 0.000 0.435 38 A N 0.134 123.053 122.820 0.165 0.000 1.883 38 A HA -0.254 4.066 4.320 0.000 0.000 0.217 38 A C 2.441 180.086 177.584 0.101 0.000 1.186 38 A CA 2.042 54.144 52.037 0.108 0.000 0.624 38 A CB -0.448 18.587 19.000 0.059 0.000 0.822 38 A HN 0.325 nan 8.150 nan 0.000 0.444 39 K N -1.012 119.428 120.400 0.066 0.000 1.984 39 K HA -0.167 4.153 4.320 0.000 0.000 0.209 39 K C 1.704 178.237 176.600 -0.111 0.000 1.046 39 K CA 1.420 57.671 56.287 -0.061 0.000 0.934 39 K CB -0.441 31.965 32.500 -0.157 0.000 0.717 39 K HN 0.662 nan 8.250 nan 0.000 0.438 40 H N -1.411 117.629 119.070 -0.049 0.000 2.567 40 H HA -0.065 4.491 4.556 0.000 0.000 0.276 40 H C 0.412 175.614 175.328 -0.209 0.000 1.016 40 H CA 0.817 56.793 56.048 -0.119 0.000 1.186 40 H CB 0.138 29.811 29.762 -0.148 0.000 1.351 40 H HN 0.207 nan 8.280 nan 0.000 0.605 41 F N -0.520 119.463 119.950 0.056 0.000 2.838 41 F HA 0.136 4.663 4.527 0.000 0.000 0.329 41 F C 0.693 176.494 175.800 0.002 0.000 1.116 41 F CA -0.233 57.790 58.000 0.038 0.000 1.155 41 F CB 0.695 39.723 39.000 0.046 0.000 1.106 41 F HN -0.265 nan 8.300 nan 0.000 0.538 42 S N 1.038 116.797 115.700 0.098 0.000 3.484 42 S HA -0.109 4.361 4.470 0.000 0.000 0.384 42 S C -0.267 174.366 174.600 0.054 0.000 0.932 42 S CA 0.294 58.518 58.200 0.040 0.000 1.293 42 S CB -1.643 61.563 63.200 0.009 0.000 0.919 42 S HN 0.110 nan 8.310 nan 0.000 0.540 43 V N 0.369 120.319 119.914 0.059 0.000 3.159 43 V HA 0.471 4.591 4.120 0.000 0.000 0.308 43 V C -0.227 175.877 176.094 0.016 0.000 1.190 43 V CA -1.209 61.109 62.300 0.030 0.000 1.037 43 V CB 2.111 33.949 31.823 0.025 0.000 1.060 43 V HN 0.328 nan 8.190 nan 0.000 0.437 44 D N 0.875 121.275 120.400 -0.001 0.000 2.345 44 D HA 0.251 4.891 4.640 0.000 0.000 0.247 44 D C 1.051 177.349 176.300 -0.002 0.000 1.108 44 D CA -0.104 53.895 54.000 -0.002 0.000 0.894 44 D CB 1.441 42.236 40.800 -0.008 0.000 1.203 44 D HN 0.617 nan 8.370 nan 0.000 0.430 45 E N 0.715 120.918 120.200 0.004 0.000 2.209 45 E HA -0.206 4.144 4.350 0.000 0.000 0.196 45 E C 0.594 177.192 176.600 -0.004 0.000 0.993 45 E CA 1.140 57.544 56.400 0.007 0.000 0.819 45 E CB 0.090 29.798 29.700 0.014 0.000 0.745 45 E HN 0.451 nan 8.360 nan 0.000 0.477 46 D N 0.396 120.792 120.400 -0.008 0.000 2.219 46 D HA -0.084 4.556 4.640 0.000 0.000 0.205 46 D C 1.469 177.754 176.300 -0.025 0.000 0.970 46 D CA 1.130 55.122 54.000 -0.013 0.000 0.851 46 D CB 0.034 40.827 40.800 -0.011 0.000 0.943 46 D HN 0.202 nan 8.370 nan 0.000 0.488 47 A N 0.186 122.985 122.820 -0.034 0.000 2.275 47 A HA 0.202 4.522 4.320 0.000 0.000 0.212 47 A C 0.603 178.139 177.584 -0.080 0.000 1.201 47 A CA -0.155 51.846 52.037 -0.059 0.000 0.843 47 A CB 0.292 19.253 19.000 -0.066 0.000 0.873 47 A HN 0.047 nan 8.150 nan 0.000 0.492 48 V N 1.504 121.382 119.914 -0.060 0.000 2.432 48 V HA 0.238 4.358 4.120 0.000 0.000 0.271 48 V C 0.517 176.573 176.094 -0.062 0.000 1.046 48 V CA -0.404 61.852 62.300 -0.074 0.000 0.945 48 V CB 0.844 32.639 31.823 -0.046 0.000 0.992 48 V HN 0.503 nan 8.190 nan 0.000 0.471 49 R N 5.672 126.125 120.500 -0.078 0.000 2.255 49 R HA 0.536 4.876 4.340 0.000 0.000 0.326 49 R C -1.257 175.017 176.300 -0.043 0.000 0.986 49 R CA -0.645 55.424 56.100 -0.052 0.000 0.847 49 R CB 0.831 31.102 30.300 -0.049 0.000 1.111 49 R HN 0.684 nan 8.270 nan 0.000 0.452 50 L N 4.170 125.378 121.223 -0.024 0.000 2.265 50 L HA 0.246 4.586 4.340 0.000 0.000 0.289 50 L C -0.033 176.832 176.870 -0.008 0.000 1.033 50 L CA -0.786 54.045 54.840 -0.014 0.000 0.814 50 L CB 1.430 43.491 42.059 0.002 0.000 1.203 50 L HN 0.651 nan 8.230 nan 0.000 0.423 51 D N 4.971 125.367 120.400 -0.008 0.000 2.414 51 D HA 0.079 4.719 4.640 0.000 0.000 0.242 51 D C -1.553 174.746 176.300 -0.000 0.000 1.129 51 D CA -1.097 52.901 54.000 -0.003 0.000 0.885 51 D CB 1.368 42.167 40.800 -0.001 0.000 1.198 51 D HN 0.243 nan 8.370 nan 0.000 0.437 52 P HA -0.208 nan 4.420 nan 0.000 0.219 52 P C 1.083 178.384 177.300 0.002 0.000 1.144 52 P CA 1.266 64.359 63.100 -0.010 0.000 0.806 52 P CB -0.009 31.677 31.700 -0.022 0.000 0.771 53 S N -1.099 114.604 115.700 0.005 0.000 2.383 53 S HA -0.176 4.294 4.470 0.000 0.000 0.229 53 S C 1.887 176.502 174.600 0.025 0.000 1.030 53 S CA 1.200 59.407 58.200 0.012 0.000 1.002 53 S CB -1.554 61.651 63.200 0.009 0.000 0.829 53 S HN 0.136 nan 8.310 nan 0.000 0.467 54 I N 2.162 122.748 120.570 0.026 0.000 2.353 54 I HA -0.112 4.058 4.170 0.000 0.000 0.248 54 I C 2.777 178.942 176.117 0.079 0.000 1.119 54 I CA 1.269 62.592 61.300 0.039 0.000 1.417 54 I CB -0.585 37.431 38.000 0.027 0.000 1.078 54 I HN 0.326 nan 8.210 nan 0.000 0.421 55 N N 1.472 120.221 118.700 0.083 0.000 2.084 55 N HA -0.224 4.516 4.740 0.000 0.000 0.190 55 N C 1.712 177.339 175.510 0.194 0.000 1.030 55 N CA 1.715 54.851 53.050 0.143 0.000 0.849 55 N CB -0.067 38.437 38.487 0.028 0.000 1.012 55 N HN 0.314 nan 8.380 nan 0.000 0.423 56 E N -0.555 119.699 120.200 0.090 0.000 2.268 56 E HA -0.072 4.278 4.350 0.000 0.000 0.195 56 E C 1.778 178.450 176.600 0.120 0.000 0.995 56 E CA 0.817 57.271 56.400 0.091 0.000 0.836 56 E CB -0.112 29.608 29.700 0.034 0.000 0.763 56 E HN 0.501 nan 8.360 nan 0.000 0.491 57 A N 1.435 124.315 122.820 0.100 0.000 1.872 57 A HA 0.022 4.342 4.320 0.000 0.000 0.214 57 A C 2.362 179.995 177.584 0.082 0.000 1.187 57 A CA 1.362 53.443 52.037 0.072 0.000 0.614 57 A CB -0.414 18.613 19.000 0.044 0.000 0.826 57 A HN 0.274 nan 8.150 nan 0.000 0.442 58 A N -2.127 120.761 122.820 0.113 0.000 2.014 58 A HA -0.016 4.304 4.320 0.000 0.000 0.218 58 A C 1.628 179.223 177.584 0.018 0.000 1.163 58 A CA 0.940 53.005 52.037 0.048 0.000 0.652 58 A CB -0.641 18.377 19.000 0.030 0.000 0.808 58 A HN 0.707 nan 8.150 nan 0.000 0.449 59 W N -0.713 120.582 121.300 -0.008 0.000 3.278 59 W HA 0.437 5.097 4.660 0.000 0.000 0.308 59 W C 2.159 178.676 176.519 -0.003 0.000 1.253 59 W CA -0.013 57.329 57.345 -0.005 0.000 1.759 59 W CB -0.008 29.450 29.460 -0.004 0.000 1.093 59 W HN 0.370 nan 8.180 nan 0.000 0.648 60 A N 0.917 123.841 122.820 0.175 0.000 1.940 60 A HA -0.234 4.086 4.320 0.000 0.000 0.221 60 A C 1.888 179.521 177.584 0.082 0.000 1.190 60 A CA 1.526 53.627 52.037 0.106 0.000 0.647 60 A CB -0.437 18.601 19.000 0.063 0.000 0.821 60 A HN 0.321 nan 8.150 nan 0.000 0.457 61 R N -1.011 119.521 120.500 0.054 0.000 2.586 61 R HA 0.378 4.718 4.340 0.000 0.000 0.306 61 R C 0.713 177.037 176.300 0.040 0.000 1.079 61 R CA 0.378 56.499 56.100 0.035 0.000 1.083 61 R CB -0.229 30.075 30.300 0.007 0.000 1.306 61 R HN 0.764 nan 8.270 nan 0.000 0.567 62 G N 0.770 109.627 108.800 0.095 0.000 2.698 62 G HA2 -0.312 3.648 3.960 0.000 0.000 0.225 62 G HA3 -0.312 3.648 3.960 0.000 0.000 0.225 62 G C 0.078 174.975 174.900 -0.006 0.000 1.345 62 G CA -0.167 45.007 45.100 0.124 0.000 0.871 62 G HN 0.347 nan 8.290 nan 0.000 0.540 63 R N -0.199 120.281 120.500 -0.033 0.000 2.115 63 R HA 0.214 4.554 4.340 0.000 0.000 0.226 63 R C 3.007 179.148 176.300 -0.266 0.000 1.100 63 R CA 1.985 57.886 56.100 -0.332 0.000 0.980 63 R CB -0.474 29.753 30.300 -0.121 0.000 0.875 63 R HN 0.952 nan 8.270 nan 0.000 0.445 64 A N 0.631 123.385 122.820 -0.110 0.000 2.119 64 A HA 0.007 4.327 4.320 0.000 0.000 0.217 64 A C 0.389 177.914 177.584 -0.098 0.000 1.153 64 A CA 0.561 52.550 52.037 -0.079 0.000 0.692 64 A CB -0.107 18.888 19.000 -0.009 0.000 0.799 64 A HN 0.269 nan 8.150 nan 0.000 0.458 65 N N -1.023 117.611 118.700 -0.110 0.000 2.471 65 N HA 0.590 5.330 4.740 0.000 0.000 0.288 65 N C -1.146 174.284 175.510 -0.133 0.000 1.220 65 N CA 0.110 53.103 53.050 -0.094 0.000 0.893 65 N CB 1.692 40.147 38.487 -0.053 0.000 1.256 65 N HN 0.004 nan 8.380 nan 0.000 0.534 66 T N 1.114 115.608 114.554 -0.100 0.000 3.225 66 T HA 0.272 4.622 4.350 0.000 0.000 0.356 66 T C -2.823 171.838 174.700 -0.066 0.000 1.460 66 T CA -0.696 61.342 62.100 -0.104 0.000 1.126 66 T CB 2.017 70.808 68.868 -0.128 0.000 1.321 66 T HN 0.371 nan 8.240 nan 0.000 0.478 67 P HA 0.173 nan 4.420 nan 0.000 0.271 67 P C 1.014 178.289 177.300 -0.041 0.000 1.216 67 P CA -0.222 62.856 63.100 -0.037 0.000 0.771 67 P CB 0.923 32.607 31.700 -0.027 0.000 0.864 68 S N 2.483 118.162 115.700 -0.035 0.000 2.419 68 S HA -0.111 4.359 4.470 0.000 0.000 0.233 68 S C 0.678 175.255 174.600 -0.039 0.000 1.016 68 S CA 0.847 59.027 58.200 -0.035 0.000 0.974 68 S CB -0.340 62.844 63.200 -0.027 0.000 0.786 68 S HN 0.551 nan 8.310 nan 0.000 0.492 69 K N -0.480 119.896 120.400 -0.040 0.000 2.318 69 K HA 0.774 5.094 4.320 0.000 0.000 0.265 69 K C -1.482 175.088 176.600 -0.050 0.000 1.055 69 K CA -0.897 55.359 56.287 -0.051 0.000 0.896 69 K CB 1.935 34.409 32.500 -0.045 0.000 1.479 69 K HN 0.163 nan 8.250 nan 0.000 0.449 70 I N 0.751 121.284 120.570 -0.061 0.000 2.750 70 I HA 0.164 4.335 4.170 0.000 0.000 0.284 70 I C -1.579 174.505 176.117 -0.055 0.000 1.498 70 I CA -0.414 60.857 61.300 -0.049 0.000 1.078 70 I CB 1.391 39.365 38.000 -0.043 0.000 1.423 70 I HN 0.486 nan 8.210 nan 0.000 0.423 71 R N 5.279 125.759 120.500 -0.034 0.000 2.389 71 R HA 0.610 4.950 4.340 0.000 0.000 0.295 71 R C -1.102 175.188 176.300 -0.017 0.000 1.075 71 R CA -0.287 55.799 56.100 -0.024 0.000 1.005 71 R CB 1.682 31.976 30.300 -0.010 0.000 0.987 71 R HN 0.375 nan 8.270 nan 0.000 0.452 72 V N 3.876 123.785 119.914 -0.010 0.000 2.709 72 V HA 0.328 4.448 4.120 0.000 0.000 0.308 72 V C -0.718 175.390 176.094 0.024 0.000 1.062 72 V CA -0.877 61.422 62.300 -0.001 0.000 0.901 72 V CB 2.083 33.897 31.823 -0.016 0.000 1.003 72 V HN 0.679 nan 8.190 nan 0.000 0.425 73 R N 4.415 124.925 120.500 0.017 0.000 2.215 73 R HA 0.776 5.116 4.340 0.000 0.000 0.336 73 R C -0.523 175.778 176.300 0.001 0.000 0.996 73 R CA -0.080 56.038 56.100 0.031 0.000 0.847 73 R CB 1.043 31.359 30.300 0.028 0.000 1.127 73 R HN 0.816 nan 8.270 nan 0.000 0.465 74 A N 3.149 125.966 122.820 -0.006 0.000 2.350 74 A HA 0.809 5.129 4.320 0.000 0.000 0.324 74 A C -1.120 176.414 177.584 -0.083 0.000 1.118 74 A CA -0.655 51.282 52.037 -0.168 0.000 0.783 74 A CB 1.765 20.434 19.000 -0.552 0.000 1.236 74 A HN 0.804 nan 8.150 nan 0.000 0.457 75 A N 1.720 124.506 122.820 -0.056 0.000 2.350 75 A HA 0.803 5.123 4.320 0.000 0.000 0.324 75 A C -0.128 177.527 177.584 0.119 0.000 1.118 75 A CA -0.683 51.433 52.037 0.132 0.000 0.783 75 A CB 0.950 20.096 19.000 0.242 0.000 1.236 75 A HN 0.989 nan 8.150 nan 0.000 0.457 76 R N 1.683 122.335 120.500 0.255 0.000 2.534 76 R HA 0.775 5.115 4.340 0.000 0.000 0.301 76 R C -1.203 175.284 176.300 0.312 0.000 0.961 76 R CA -0.381 55.813 56.100 0.157 0.000 0.871 76 R CB 0.824 31.285 30.300 0.268 0.000 1.170 76 R HN 0.998 nan 8.270 nan 0.000 0.446 77 F N -0.132 119.842 119.950 0.040 0.000 3.397 77 F HA 0.517 5.044 4.527 0.000 0.000 0.327 77 F C -0.982 174.831 175.800 0.023 0.000 1.143 77 F CA -1.003 57.016 58.000 0.032 0.000 0.864 77 F CB 0.485 39.499 39.000 0.023 0.000 1.530 77 F HN 0.746 nan 8.300 nan 0.000 0.498 78 E N -0.102 120.285 120.200 0.313 0.000 9.117 78 E HA -0.187 4.163 4.350 0.000 0.000 0.474 78 E C 0.331 176.975 176.600 0.074 0.000 1.367 78 E CA 0.837 57.337 56.400 0.168 0.000 2.381 78 E CB 0.007 29.748 29.700 0.068 0.000 1.023 78 E HN 0.847 nan 8.360 nan 0.000 0.272 79 E N 1.446 121.680 120.200 0.056 0.000 2.031 79 E HA -0.229 4.121 4.350 0.000 0.000 0.193 79 E C 1.752 178.362 176.600 0.015 0.000 0.994 79 E CA 1.958 58.379 56.400 0.035 0.000 0.800 79 E CB -0.269 29.449 29.700 0.030 0.000 0.752 79 E HN 0.527 nan 8.360 nan 0.000 0.447 80 E N 1.520 121.721 120.200 0.001 0.000 2.072 80 E HA -0.064 4.286 4.350 0.000 0.000 0.191 80 E C 0.240 176.828 176.600 -0.020 0.000 0.985 80 E CA 1.160 57.553 56.400 -0.010 0.000 0.801 80 E CB -0.112 29.577 29.700 -0.019 0.000 0.750 80 E HN 0.334 nan 8.360 nan 0.000 0.452 81 G N 2.140 110.915 108.800 -0.041 0.000 2.826 81 G HA2 -0.085 3.875 3.960 0.000 0.000 0.623 81 G HA3 -0.085 3.875 3.960 0.000 0.000 0.623 81 G C -0.769 174.070 174.900 -0.103 0.000 1.127 81 G CA 0.087 45.153 45.100 -0.056 0.000 1.165 81 G HN 0.349 nan 8.290 nan 0.000 0.504 82 E N 0.269 120.342 120.200 -0.212 0.000 2.378 82 E HA 0.929 5.279 4.350 0.000 0.000 0.265 82 E C -0.005 176.375 176.600 -0.367 0.000 0.932 82 E CA -0.712 55.537 56.400 -0.251 0.000 0.795 82 E CB 1.624 31.173 29.700 -0.250 0.000 1.296 82 E HN 1.717 nan 8.360 nan 0.000 0.438 83 A N 1.130 123.771 122.820 -0.299 0.000 2.359 83 A HA 0.664 4.984 4.320 0.000 0.000 0.303 83 A C -0.960 176.476 177.584 -0.246 0.000 1.066 83 A CA -0.793 51.055 52.037 -0.315 0.000 0.730 83 A CB 0.554 19.363 19.000 -0.319 0.000 1.211 83 A HN 0.579 nan 8.150 nan 0.000 0.439 84 I N 2.816 123.277 120.570 -0.182 0.000 2.359 84 I HA 0.520 4.690 4.170 0.000 0.000 0.294 84 I C -0.635 175.437 176.117 -0.074 0.000 0.987 84 I CA -0.735 60.523 61.300 -0.070 0.000 1.225 84 I CB 1.715 39.752 38.000 0.061 0.000 1.366 84 I HN 0.359 nan 8.210 nan 0.000 0.466 85 V N 5.433 125.303 119.914 -0.074 0.000 2.962 85 V HA 0.590 4.710 4.120 0.000 0.000 0.313 85 V C -0.497 175.578 176.094 -0.032 0.000 1.099 85 V CA -0.609 61.646 62.300 -0.074 0.000 0.971 85 V CB 2.181 33.939 31.823 -0.108 0.000 1.028 85 V HN 0.929 nan 8.190 nan 0.000 0.430 86 E N 1.912 122.100 120.200 -0.021 0.000 2.454 86 E HA 0.847 5.197 4.350 0.000 0.000 0.279 86 E C -0.309 176.290 176.600 -0.002 0.000 1.029 86 E CA -0.702 55.694 56.400 -0.006 0.000 0.831 86 E CB 1.866 31.567 29.700 0.002 0.000 1.405 86 E HN 0.776 nan 8.360 nan 0.000 0.463 87 A N 0.498 123.320 122.820 0.003 0.000 2.523 87 A HA 0.547 4.867 4.320 0.000 0.000 0.251 87 A C 0.062 177.649 177.584 0.006 0.000 1.706 87 A CA 0.845 52.885 52.037 0.004 0.000 0.847 87 A CB -0.240 18.765 19.000 0.008 0.000 1.571 87 A HN 0.855 nan 8.150 nan 0.000 0.625 88 E N 0.000 120.204 120.200 0.006 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.404 56.400 0.007 0.000 0.976 88 E CB 0.000 29.705 29.700 0.009 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440