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 3i56_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 0.000 176.718 176.600 0.196 0.000 1.382 7 E CA 0.000 56.543 56.400 0.238 0.000 0.976 7 E CB 0.000 29.792 29.700 0.153 0.000 0.812 8 R N 0.949 121.602 120.500 0.254 0.000 2.733 8 R HA 0.616 4.956 4.340 0.000 0.000 0.272 8 R C -1.752 174.662 176.300 0.189 0.000 1.029 8 R CA -0.884 55.323 56.100 0.178 0.000 0.888 8 R CB 1.172 31.539 30.300 0.113 0.000 1.251 8 R HN 0.126 nan 8.270 nan 0.000 0.464 9 V N 1.998 121.983 119.914 0.119 0.000 2.350 9 V HA 0.430 4.550 4.120 0.000 0.000 0.276 9 V C -0.283 175.864 176.094 0.089 0.000 1.028 9 V CA -0.528 61.829 62.300 0.095 0.000 0.860 9 V CB 1.357 33.214 31.823 0.057 0.000 0.990 9 V HN 0.524 nan 8.190 nan 0.000 0.453 10 V N 3.150 123.127 119.914 0.104 0.000 2.715 10 V HA 0.569 4.689 4.120 0.000 0.000 0.310 10 V C 0.115 176.224 176.094 0.025 0.000 1.054 10 V CA -0.637 61.712 62.300 0.082 0.000 0.928 10 V CB 2.182 34.106 31.823 0.168 0.000 1.007 10 V HN 0.799 nan 8.190 nan 0.000 0.437 11 T N 5.298 119.845 114.554 -0.012 0.000 2.770 11 T HA 0.532 4.882 4.350 0.000 0.000 0.297 11 T C -0.205 174.406 174.700 -0.149 0.000 0.997 11 T CA -0.208 61.859 62.100 -0.055 0.000 0.949 11 T CB 0.301 69.148 68.868 -0.035 0.000 0.941 11 T HN 0.385 nan 8.240 nan 0.000 0.457 12 I N 6.090 126.527 120.570 -0.222 0.000 2.325 12 I HA 0.296 4.466 4.170 0.000 0.000 0.291 12 I C -2.179 173.793 176.117 -0.242 0.000 1.019 12 I CA -3.361 57.683 61.300 -0.425 0.000 1.302 12 I CB 0.568 38.339 38.000 -0.382 0.000 1.401 12 I HN 0.284 nan 8.210 nan 0.000 0.485 13 P HA 0.289 nan 4.420 nan 0.000 0.287 13 P C -0.207 177.046 177.300 -0.079 0.000 1.294 13 P CA -0.316 62.727 63.100 -0.096 0.000 0.776 13 P CB 1.338 33.011 31.700 -0.044 0.000 0.889 14 L N 4.208 125.392 121.223 -0.064 0.000 3.034 14 L HA 0.284 4.624 4.340 0.000 0.000 0.245 14 L C 1.987 178.833 176.870 -0.040 0.000 1.295 14 L CA -0.241 54.567 54.840 -0.053 0.000 1.068 14 L CB -0.389 41.634 42.059 -0.061 0.000 1.426 14 L HN 0.330 nan 8.230 nan 0.000 0.531 15 R N -2.298 118.185 120.500 -0.029 0.000 2.240 15 R HA 0.011 4.351 4.340 0.000 0.000 0.203 15 R C 0.381 176.671 176.300 -0.016 0.000 1.011 15 R CA 0.514 56.601 56.100 -0.021 0.000 1.007 15 R CB -0.165 30.127 30.300 -0.014 0.000 0.911 15 R HN 0.089 nan 8.270 nan 0.000 0.468 16 D N 1.065 121.458 120.400 -0.011 0.000 2.324 16 D HA 0.125 4.765 4.640 0.000 0.000 0.235 16 D C 0.976 177.266 176.300 -0.016 0.000 1.095 16 D CA 0.457 54.454 54.000 -0.006 0.000 0.871 16 D CB 0.796 41.601 40.800 0.009 0.000 0.906 16 D HN 0.436 nan 8.370 nan 0.000 0.522 17 A N -0.186 122.616 122.820 -0.030 0.000 2.195 17 A HA 0.059 4.379 4.320 0.000 0.000 0.210 17 A C 1.909 179.465 177.584 -0.047 0.000 1.165 17 A CA 0.037 52.047 52.037 -0.046 0.000 0.806 17 A CB 0.094 19.055 19.000 -0.065 0.000 0.847 17 A HN 0.051 nan 8.150 nan 0.000 0.482 18 R N -0.351 120.129 120.500 -0.034 0.000 2.276 18 R HA 0.111 4.451 4.340 0.000 0.000 0.203 18 R C 2.069 178.357 176.300 -0.020 0.000 1.017 18 R CA 0.758 56.841 56.100 -0.028 0.000 1.010 18 R CB -0.151 30.136 30.300 -0.021 0.000 0.900 18 R HN 0.463 nan 8.270 nan 0.000 0.469 19 A N 1.228 124.038 122.820 -0.018 0.000 1.930 19 A HA -0.098 4.222 4.320 0.000 0.000 0.215 19 A C 1.011 178.587 177.584 -0.014 0.000 1.176 19 A CA 0.467 52.497 52.037 -0.012 0.000 0.632 19 A CB -0.010 18.985 19.000 -0.008 0.000 0.819 19 A HN 0.192 nan 8.150 nan 0.000 0.445 20 E N 1.013 121.198 120.200 -0.026 0.000 2.343 20 E HA 0.323 4.673 4.350 0.000 0.000 0.269 20 E C -2.459 174.119 176.600 -0.038 0.000 1.047 20 E CA -2.574 53.805 56.400 -0.035 0.000 0.874 20 E CB 0.475 30.141 29.700 -0.056 0.000 1.033 20 E HN 0.156 nan 8.360 nan 0.000 0.409 21 P HA -0.110 nan 4.420 nan 0.000 0.263 21 P C -0.022 177.268 177.300 -0.016 0.000 1.175 21 P CA 0.201 63.313 63.100 0.020 0.000 0.761 21 P CB 0.568 32.328 31.700 0.099 0.000 0.794 22 N N 2.182 120.909 118.700 0.046 0.000 2.091 22 N HA -0.209 4.531 4.740 0.000 0.000 0.193 22 N C 1.602 177.117 175.510 0.008 0.000 1.021 22 N CA 1.483 54.545 53.050 0.020 0.000 0.862 22 N CB -0.706 37.800 38.487 0.032 0.000 1.018 22 N HN 0.678 nan 8.380 nan 0.000 0.429 23 H N -0.154 118.887 119.070 -0.049 0.000 2.563 23 H HA 0.136 4.692 4.556 0.000 0.000 0.272 23 H C 0.319 175.603 175.328 -0.073 0.000 1.005 23 H CA 0.675 56.692 56.048 -0.052 0.000 1.171 23 H CB -0.039 29.707 29.762 -0.026 0.000 1.351 23 H HN 0.145 nan 8.280 nan 0.000 0.602 24 K N 0.502 120.617 120.400 -0.475 0.000 2.564 24 K HA 0.244 4.564 4.320 0.000 0.000 0.205 24 K C 1.564 177.992 176.600 -0.288 0.000 1.053 24 K CA -0.309 55.732 56.287 -0.411 0.000 1.072 24 K CB 0.872 33.096 32.500 -0.460 0.000 0.822 24 K HN 0.043 nan 8.250 nan 0.000 0.497 25 R N 0.671 121.016 120.500 -0.258 0.000 2.105 25 R HA -0.109 4.231 4.340 0.000 0.000 0.239 25 R C 2.144 178.271 176.300 -0.288 0.000 1.135 25 R CA 1.715 57.681 56.100 -0.224 0.000 0.967 25 R CB -0.180 30.014 30.300 -0.177 0.000 0.861 25 R HN 0.192 nan 8.270 nan 0.000 0.442 26 A N 1.163 123.693 122.820 -0.483 0.000 1.969 26 A HA -0.179 4.141 4.320 0.000 0.000 0.218 26 A C 1.372 178.689 177.584 -0.444 0.000 1.169 26 A CA 1.877 53.492 52.037 -0.704 0.000 0.635 26 A CB -0.318 17.742 19.000 -1.567 0.000 0.810 26 A HN 0.257 nan 8.150 nan 0.000 0.445 27 D N -0.613 119.612 120.400 -0.293 0.000 2.117 27 D HA -0.101 4.539 4.640 0.000 0.000 0.198 27 D C 1.926 178.214 176.300 -0.020 0.000 0.982 27 D CA 1.497 55.491 54.000 -0.010 0.000 0.828 27 D CB -0.071 40.741 40.800 0.020 0.000 0.967 27 D HN 0.352 nan 8.370 nan 0.000 0.464 28 K N 0.806 121.160 120.400 -0.077 0.000 2.155 28 K HA 0.114 4.434 4.320 0.000 0.000 0.203 28 K C 1.779 178.355 176.600 -0.041 0.000 1.052 28 K CA 0.953 57.210 56.287 -0.050 0.000 0.948 28 K CB -0.357 32.103 32.500 -0.065 0.000 0.728 28 K HN 0.065 nan 8.250 nan 0.000 0.448 29 A N 0.233 123.009 122.820 -0.072 0.000 1.902 29 A HA -0.160 4.160 4.320 0.000 0.000 0.217 29 A C 2.129 179.705 177.584 -0.014 0.000 1.181 29 A CA 1.863 53.865 52.037 -0.059 0.000 0.623 29 A CB -0.512 18.428 19.000 -0.101 0.000 0.818 29 A HN 0.371 nan 8.150 nan 0.000 0.443 30 M N -0.306 119.303 119.600 0.015 0.000 2.213 30 M HA 0.019 4.499 4.480 0.000 0.000 0.263 30 M C 1.717 178.046 176.300 0.049 0.000 1.062 30 M CA 1.316 56.654 55.300 0.063 0.000 1.105 30 M CB -0.549 32.133 32.600 0.136 0.000 1.385 30 M HN 0.446 nan 8.290 nan 0.000 0.417 31 I N -1.425 119.167 120.570 0.037 0.000 2.406 31 I HA -0.236 3.934 4.170 0.000 0.000 0.249 31 I C 1.889 178.030 176.117 0.040 0.000 1.122 31 I CA 0.750 62.071 61.300 0.035 0.000 1.431 31 I CB -0.377 37.638 38.000 0.026 0.000 1.087 31 I HN 0.196 nan 8.210 nan 0.000 0.424 32 L N 0.421 121.663 121.223 0.032 0.000 2.141 32 L HA -0.159 4.181 4.340 0.000 0.000 0.209 32 L C 2.436 179.347 176.870 0.070 0.000 1.094 32 L CA 1.292 56.159 54.840 0.045 0.000 0.763 32 L CB -0.305 41.765 42.059 0.018 0.000 0.908 32 L HN 0.234 nan 8.230 nan 0.000 0.437 33 I N -0.684 119.913 120.570 0.046 0.000 2.286 33 I HA -0.248 3.922 4.170 0.000 0.000 0.245 33 I C 2.803 178.977 176.117 0.096 0.000 1.104 33 I CA 0.990 62.320 61.300 0.051 0.000 1.397 33 I CB -0.292 37.721 38.000 0.021 0.000 1.072 33 I HN 0.202 nan 8.210 nan 0.000 0.417 34 R N 1.258 121.801 120.500 0.070 0.000 2.075 34 R HA -0.166 4.174 4.340 0.000 0.000 0.232 34 R C 2.058 178.410 176.300 0.086 0.000 1.126 34 R CA 1.493 57.629 56.100 0.061 0.000 0.963 34 R CB -0.058 30.265 30.300 0.038 0.000 0.858 34 R HN 0.383 nan 8.270 nan 0.000 0.435 35 E N -0.867 119.392 120.200 0.098 0.000 2.150 35 E HA -0.219 4.131 4.350 0.000 0.000 0.193 35 E C 1.872 178.566 176.600 0.157 0.000 0.985 35 E CA 0.877 57.338 56.400 0.102 0.000 0.814 35 E CB -0.145 29.607 29.700 0.086 0.000 0.752 35 E HN 0.482 nan 8.360 nan 0.000 0.466 36 H N 0.859 119.997 119.070 0.114 0.000 2.307 36 H HA -0.019 4.537 4.556 0.000 0.000 0.303 36 H C 2.215 177.724 175.328 0.302 0.000 1.073 36 H CA 1.079 57.255 56.048 0.212 0.000 1.338 36 H CB 0.044 29.893 29.762 0.145 0.000 1.389 36 H HN 0.100 nan 8.280 nan 0.000 0.503 37 L N 0.487 121.915 121.223 0.342 0.000 2.191 37 L HA -0.137 4.203 4.340 0.000 0.000 0.212 37 L C 2.951 179.978 176.870 0.263 0.000 1.103 37 L CA 0.947 55.971 54.840 0.308 0.000 0.769 37 L CB -0.374 41.733 42.059 0.080 0.000 0.908 37 L HN 0.281 nan 8.230 nan 0.000 0.438 38 A N -0.281 122.629 122.820 0.151 0.000 1.930 38 A HA -0.175 4.145 4.320 0.000 0.000 0.215 38 A C 2.430 180.059 177.584 0.074 0.000 1.176 38 A CA 1.407 53.501 52.037 0.095 0.000 0.632 38 A CB -0.262 18.768 19.000 0.050 0.000 0.819 38 A HN 0.308 nan 8.150 nan 0.000 0.445 39 K N -1.120 119.297 120.400 0.029 0.000 2.076 39 K HA -0.119 4.201 4.320 0.000 0.000 0.204 39 K C 1.679 178.151 176.600 -0.214 0.000 1.051 39 K CA 1.133 57.347 56.287 -0.123 0.000 0.949 39 K CB -0.269 32.096 32.500 -0.226 0.000 0.726 39 K HN 0.628 nan 8.250 nan 0.000 0.443 40 H N -1.450 117.589 119.070 -0.051 0.000 2.529 40 H HA -0.016 4.540 4.556 0.000 0.000 0.277 40 H C 0.611 175.820 175.328 -0.198 0.000 0.999 40 H CA 0.815 56.788 56.048 -0.127 0.000 1.256 40 H CB 0.325 29.974 29.762 -0.187 0.000 1.402 40 H HN 0.176 nan 8.280 nan 0.000 0.566 41 F N 0.046 120.020 119.950 0.039 0.000 2.661 41 F HA 0.165 4.692 4.527 0.000 0.000 0.306 41 F C 0.886 176.683 175.800 -0.006 0.000 1.094 41 F CA -0.155 57.860 58.000 0.025 0.000 1.254 41 F CB 0.583 39.601 39.000 0.031 0.000 1.040 41 F HN -0.230 nan 8.300 nan 0.000 0.562 42 S N 0.377 116.133 115.700 0.093 0.000 3.614 42 S HA -0.124 4.346 4.470 0.000 0.000 0.360 42 S C 0.001 174.629 174.600 0.047 0.000 1.023 42 S CA 0.423 58.646 58.200 0.037 0.000 1.114 42 S CB -1.982 61.223 63.200 0.009 0.000 0.907 42 S HN 0.092 nan 8.310 nan 0.000 0.470 43 V N -0.040 119.911 119.914 0.063 0.000 3.103 43 V HA 0.567 4.687 4.120 0.000 0.000 0.318 43 V C 0.194 176.296 176.094 0.014 0.000 1.114 43 V CA -1.184 61.134 62.300 0.030 0.000 1.020 43 V CB 1.657 33.493 31.823 0.021 0.000 1.085 43 V HN 0.174 nan 8.190 nan 0.000 0.446 44 D N 0.417 120.816 120.400 -0.002 0.000 2.225 44 D HA 0.290 4.930 4.640 0.000 0.000 0.249 44 D C 1.034 177.330 176.300 -0.007 0.000 1.052 44 D CA -0.322 53.675 54.000 -0.005 0.000 0.909 44 D CB 1.457 42.251 40.800 -0.010 0.000 1.186 44 D HN 0.614 nan 8.370 nan 0.000 0.431 45 E N 0.519 120.719 120.200 -0.000 0.000 2.267 45 E HA -0.187 4.163 4.350 0.000 0.000 0.197 45 E C 0.387 176.982 176.600 -0.008 0.000 0.998 45 E CA 1.002 57.403 56.400 0.002 0.000 0.830 45 E CB 0.081 29.787 29.700 0.010 0.000 0.751 45 E HN 0.432 nan 8.360 nan 0.000 0.491 46 D N 0.564 120.957 120.400 -0.013 0.000 2.269 46 D HA -0.059 4.581 4.640 0.000 0.000 0.208 46 D C 1.434 177.716 176.300 -0.030 0.000 0.963 46 D CA 1.037 55.027 54.000 -0.017 0.000 0.864 46 D CB 0.089 40.880 40.800 -0.015 0.000 0.936 46 D HN 0.190 nan 8.370 nan 0.000 0.505 47 A N 0.164 122.960 122.820 -0.040 0.000 2.308 47 A HA 0.234 4.554 4.320 0.000 0.000 0.217 47 A C 0.495 178.028 177.584 -0.086 0.000 1.216 47 A CA -0.188 51.810 52.037 -0.064 0.000 0.864 47 A CB 0.366 19.324 19.000 -0.070 0.000 0.902 47 A HN 0.045 nan 8.150 nan 0.000 0.499 48 V N 1.377 121.251 119.914 -0.066 0.000 2.385 48 V HA 0.280 4.400 4.120 0.000 0.000 0.269 48 V C 0.425 176.480 176.094 -0.066 0.000 1.043 48 V CA -0.436 61.816 62.300 -0.081 0.000 0.906 48 V CB 0.846 32.635 31.823 -0.057 0.000 0.995 48 V HN 0.462 nan 8.190 nan 0.000 0.467 49 R N 5.514 125.966 120.500 -0.081 0.000 2.265 49 R HA 0.523 4.863 4.340 0.000 0.000 0.328 49 R C -1.177 175.095 176.300 -0.046 0.000 0.969 49 R CA -0.607 55.460 56.100 -0.054 0.000 0.832 49 R CB 0.820 31.089 30.300 -0.051 0.000 1.139 49 R HN 0.681 nan 8.270 nan 0.000 0.457 50 L N 4.150 125.357 121.223 -0.028 0.000 2.257 50 L HA 0.237 4.577 4.340 0.000 0.000 0.290 50 L C 0.084 176.948 176.870 -0.010 0.000 1.044 50 L CA -0.772 54.058 54.840 -0.017 0.000 0.810 50 L CB 1.243 43.301 42.059 -0.001 0.000 1.193 50 L HN 0.589 nan 8.230 nan 0.000 0.425 51 D N 5.250 125.645 120.400 -0.008 0.000 2.455 51 D HA 0.062 4.702 4.640 0.000 0.000 0.241 51 D C -1.538 174.761 176.300 -0.002 0.000 1.138 51 D CA -1.099 52.899 54.000 -0.004 0.000 0.877 51 D CB 1.286 42.086 40.800 0.000 0.000 1.187 51 D HN 0.240 nan 8.370 nan 0.000 0.451 52 P HA -0.236 nan 4.420 nan 0.000 0.220 52 P C 1.048 178.348 177.300 0.001 0.000 1.142 52 P CA 1.419 64.512 63.100 -0.012 0.000 0.801 52 P CB -0.023 31.662 31.700 -0.024 0.000 0.764 53 S N -1.219 114.485 115.700 0.007 0.000 2.383 53 S HA -0.177 4.293 4.470 0.000 0.000 0.229 53 S C 1.869 176.486 174.600 0.028 0.000 1.030 53 S CA 1.235 59.444 58.200 0.015 0.000 1.002 53 S CB -1.523 61.684 63.200 0.011 0.000 0.829 53 S HN 0.147 nan 8.310 nan 0.000 0.467 54 I N 2.298 122.886 120.570 0.029 0.000 2.286 54 I HA -0.122 4.048 4.170 0.000 0.000 0.245 54 I C 2.792 178.958 176.117 0.082 0.000 1.104 54 I CA 1.347 62.672 61.300 0.043 0.000 1.397 54 I CB -0.646 37.373 38.000 0.031 0.000 1.072 54 I HN 0.318 nan 8.210 nan 0.000 0.417 55 N N 1.402 120.150 118.700 0.080 0.000 2.069 55 N HA -0.223 4.517 4.740 0.000 0.000 0.191 55 N C 1.742 177.364 175.510 0.186 0.000 1.031 55 N CA 1.726 54.853 53.050 0.129 0.000 0.852 55 N CB -0.038 38.455 38.487 0.009 0.000 1.018 55 N HN 0.312 nan 8.380 nan 0.000 0.423 56 E N -0.684 119.571 120.200 0.093 0.000 2.208 56 E HA 0.014 4.364 4.350 0.000 0.000 0.193 56 E C 1.795 178.470 176.600 0.125 0.000 0.988 56 E CA 0.868 57.329 56.400 0.101 0.000 0.828 56 E CB -0.110 29.615 29.700 0.042 0.000 0.763 56 E HN 0.485 nan 8.360 nan 0.000 0.478 57 A N 0.956 123.835 122.820 0.098 0.000 1.968 57 A HA 0.007 4.327 4.320 0.000 0.000 0.217 57 A C 2.256 179.885 177.584 0.074 0.000 1.169 57 A CA 1.442 53.521 52.037 0.070 0.000 0.638 57 A CB -0.290 18.737 19.000 0.044 0.000 0.812 57 A HN 0.279 nan 8.150 nan 0.000 0.446 58 A N -2.366 120.522 122.820 0.113 0.000 2.030 58 A HA 0.110 4.430 4.320 0.000 0.000 0.215 58 A C 1.467 179.053 177.584 0.003 0.000 1.164 58 A CA 0.571 52.636 52.037 0.046 0.000 0.697 58 A CB -0.506 18.519 19.000 0.041 0.000 0.827 58 A HN 0.665 nan 8.150 nan 0.000 0.457 59 W N -0.623 120.671 121.300 -0.011 0.000 3.239 59 W HA 0.479 5.139 4.660 0.000 0.000 0.348 59 W C 2.037 178.552 176.519 -0.006 0.000 1.183 59 W CA -0.043 57.297 57.345 -0.008 0.000 1.819 59 W CB 0.059 29.514 29.460 -0.008 0.000 1.091 59 W HN 0.363 nan 8.180 nan 0.000 0.629 60 A N 0.923 123.840 122.820 0.162 0.000 1.892 60 A HA -0.183 4.137 4.320 0.000 0.000 0.218 60 A C 1.877 179.503 177.584 0.071 0.000 1.188 60 A CA 1.353 53.450 52.037 0.099 0.000 0.631 60 A CB -0.348 18.689 19.000 0.061 0.000 0.822 60 A HN 0.310 nan 8.150 nan 0.000 0.447 61 R N -0.997 119.526 120.500 0.039 0.000 2.586 61 R HA 0.404 4.744 4.340 0.000 0.000 0.306 61 R C 0.708 177.016 176.300 0.014 0.000 1.079 61 R CA 0.378 56.490 56.100 0.020 0.000 1.083 61 R CB -0.021 30.278 30.300 -0.002 0.000 1.306 61 R HN 0.722 nan 8.270 nan 0.000 0.567 62 G N 0.873 109.702 108.800 0.048 0.000 2.500 62 G HA2 -0.274 3.686 3.960 0.000 0.000 0.209 62 G HA3 -0.274 3.686 3.960 0.000 0.000 0.209 62 G C -0.160 174.686 174.900 -0.090 0.000 1.283 62 G CA -0.267 44.862 45.100 0.048 0.000 0.960 62 G HN 0.281 nan 8.290 nan 0.000 0.528 63 R N -0.217 120.200 120.500 -0.138 0.000 2.223 63 R HA 0.418 4.758 4.340 0.000 0.000 0.198 63 R C 2.656 178.768 176.300 -0.313 0.000 0.984 63 R CA 1.745 57.601 56.100 -0.407 0.000 1.018 63 R CB -0.250 29.905 30.300 -0.242 0.000 0.945 63 R HN 0.862 nan 8.270 nan 0.000 0.479 64 A N -0.048 122.677 122.820 -0.157 0.000 2.115 64 A HA 0.145 4.465 4.320 0.000 0.000 0.211 64 A C 0.373 177.896 177.584 -0.101 0.000 1.169 64 A CA 0.116 52.088 52.037 -0.109 0.000 0.787 64 A CB 0.277 19.256 19.000 -0.036 0.000 0.858 64 A HN 0.186 nan 8.150 nan 0.000 0.474 65 N N 1.355 119.995 118.700 -0.099 0.000 3.194 65 N HA 0.117 4.857 4.740 0.000 0.000 0.271 65 N C -0.976 174.479 175.510 -0.091 0.000 1.308 65 N CA 0.144 53.149 53.050 -0.075 0.000 1.042 65 N CB 0.730 39.191 38.487 -0.043 0.000 1.310 65 N HN 0.058 nan 8.380 nan 0.000 0.502 66 T N 2.723 117.208 114.554 -0.115 0.000 2.869 66 T HA 0.246 4.596 4.350 0.000 0.000 0.295 66 T C -1.991 172.665 174.700 -0.074 0.000 0.987 66 T CA -1.004 61.026 62.100 -0.117 0.000 1.109 66 T CB 0.951 69.727 68.868 -0.155 0.000 0.932 66 T HN 0.259 nan 8.240 nan 0.000 0.518 67 P HA 0.152 nan 4.420 nan 0.000 0.271 67 P C 0.697 177.971 177.300 -0.044 0.000 1.216 67 P CA -0.342 62.734 63.100 -0.041 0.000 0.776 67 P CB 0.846 32.528 31.700 -0.030 0.000 0.881 68 S N 1.561 117.238 115.700 -0.038 0.000 2.469 68 S HA -0.069 4.401 4.470 0.000 0.000 0.238 68 S C 0.689 175.264 174.600 -0.042 0.000 0.998 68 S CA 0.845 59.022 58.200 -0.037 0.000 0.957 68 S CB -0.329 62.854 63.200 -0.029 0.000 0.764 68 S HN 0.489 nan 8.310 nan 0.000 0.514 69 K N -0.307 120.068 120.400 -0.042 0.000 2.469 69 K HA 0.755 5.075 4.320 0.000 0.000 0.268 69 K C -1.595 174.977 176.600 -0.046 0.000 1.027 69 K CA -0.836 55.421 56.287 -0.050 0.000 0.893 69 K CB 2.337 34.813 32.500 -0.040 0.000 1.460 69 K HN 0.159 nan 8.250 nan 0.000 0.449 70 I N 1.089 121.628 120.570 -0.053 0.000 2.724 70 I HA 0.208 4.378 4.170 0.000 0.000 0.284 70 I C -1.572 174.522 176.117 -0.039 0.000 1.388 70 I CA -0.454 60.823 61.300 -0.039 0.000 1.081 70 I CB 1.325 39.305 38.000 -0.034 0.000 1.368 70 I HN 0.511 nan 8.210 nan 0.000 0.429 71 R N 5.567 126.055 120.500 -0.020 0.000 2.347 71 R HA 0.613 4.953 4.340 0.000 0.000 0.304 71 R C -1.011 175.290 176.300 0.001 0.000 1.072 71 R CA -0.365 55.730 56.100 -0.009 0.000 0.980 71 R CB 1.696 31.996 30.300 -0.000 0.000 0.986 71 R HN 0.347 nan 8.270 nan 0.000 0.448 72 V N 3.685 123.605 119.914 0.011 0.000 2.760 72 V HA 0.354 4.474 4.120 0.000 0.000 0.309 72 V C -0.771 175.349 176.094 0.044 0.000 1.077 72 V CA -0.902 61.410 62.300 0.020 0.000 0.910 72 V CB 2.092 33.920 31.823 0.009 0.000 1.008 72 V HN 0.685 nan 8.190 nan 0.000 0.424 73 R N 4.107 124.627 120.500 0.034 0.000 2.255 73 R HA 0.812 5.152 4.340 0.000 0.000 0.326 73 R C -0.570 175.742 176.300 0.019 0.000 0.986 73 R CA -0.018 56.111 56.100 0.049 0.000 0.847 73 R CB 1.370 31.694 30.300 0.040 0.000 1.111 73 R HN 0.852 nan 8.270 nan 0.000 0.452 74 A N 2.909 125.745 122.820 0.027 0.000 2.413 74 A HA 0.836 5.156 4.320 0.000 0.000 0.307 74 A C -1.378 176.189 177.584 -0.029 0.000 1.087 74 A CA -0.646 51.312 52.037 -0.133 0.000 0.750 74 A CB 1.905 20.586 19.000 -0.532 0.000 1.296 74 A HN 0.805 nan 8.150 nan 0.000 0.423 75 A N 0.983 123.778 122.820 -0.041 0.000 2.380 75 A HA 0.877 5.197 4.320 0.000 0.000 0.315 75 A C -0.243 177.421 177.584 0.133 0.000 1.101 75 A CA -0.703 51.426 52.037 0.153 0.000 0.771 75 A CB 1.191 20.353 19.000 0.270 0.000 1.287 75 A HN 0.976 nan 8.150 nan 0.000 0.436 76 R N 1.247 121.927 120.500 0.299 0.000 2.483 76 R HA 0.672 5.012 4.340 0.000 0.000 0.303 76 R C -1.447 175.052 176.300 0.331 0.000 0.987 76 R CA -0.363 55.865 56.100 0.213 0.000 0.881 76 R CB 0.736 31.226 30.300 0.316 0.000 1.177 76 R HN 0.898 nan 8.270 nan 0.000 0.451 77 F N 0.281 120.258 119.950 0.044 0.000 3.215 77 F HA 0.607 5.134 4.527 0.000 0.000 0.326 77 F C -0.624 175.190 175.800 0.024 0.000 1.189 77 F CA -1.042 56.978 58.000 0.033 0.000 0.905 77 F CB 0.681 39.695 39.000 0.024 0.000 1.485 77 F HN 0.612 nan 8.300 nan 0.000 0.508 78 E N -0.281 120.087 120.200 0.281 0.000 9.220 78 E HA -0.206 4.144 4.350 0.000 0.000 0.468 78 E C 0.368 177.007 176.600 0.064 0.000 1.430 78 E CA 0.950 57.434 56.400 0.141 0.000 2.492 78 E CB -0.211 29.517 29.700 0.047 0.000 1.039 78 E HN 0.861 nan 8.360 nan 0.000 0.325 79 E N 0.952 121.179 120.200 0.045 0.000 2.107 79 E HA -0.142 4.208 4.350 0.000 0.000 0.191 79 E C 1.725 178.331 176.600 0.009 0.000 0.982 79 E CA 1.870 58.286 56.400 0.028 0.000 0.809 79 E CB -0.091 29.624 29.700 0.026 0.000 0.756 79 E HN 0.487 nan 8.360 nan 0.000 0.459 80 E N 1.167 121.363 120.200 -0.007 0.000 2.166 80 E HA 0.077 4.427 4.350 0.000 0.000 0.192 80 E C 0.126 176.710 176.600 -0.027 0.000 0.967 80 E CA 0.793 57.183 56.400 -0.017 0.000 0.840 80 E CB 0.227 29.912 29.700 -0.025 0.000 0.795 80 E HN 0.252 nan 8.360 nan 0.000 0.470 81 G N 2.228 110.998 108.800 -0.050 0.000 3.439 81 G HA2 -0.092 3.868 3.960 0.000 0.000 0.686 81 G HA3 -0.092 3.868 3.960 0.000 0.000 0.686 81 G C -0.714 174.117 174.900 -0.115 0.000 1.075 81 G CA 0.070 45.131 45.100 -0.066 0.000 0.926 81 G HN 0.325 nan 8.290 nan 0.000 0.485 82 E N 0.542 120.609 120.200 -0.223 0.000 2.446 82 E HA 0.937 5.287 4.350 0.000 0.000 0.267 82 E C -0.071 176.335 176.600 -0.324 0.000 0.955 82 E CA -0.672 55.571 56.400 -0.261 0.000 0.842 82 E CB 1.245 30.766 29.700 -0.297 0.000 1.504 82 E HN 1.993 nan 8.360 nan 0.000 0.438 83 A N 0.654 123.297 122.820 -0.295 0.000 2.442 83 A HA 0.603 4.923 4.320 0.000 0.000 0.284 83 A C -1.148 176.295 177.584 -0.236 0.000 1.058 83 A CA -0.656 51.200 52.037 -0.302 0.000 0.738 83 A CB 0.331 19.122 19.000 -0.348 0.000 1.242 83 A HN 0.530 nan 8.150 nan 0.000 0.421 84 I N 2.854 123.324 120.570 -0.167 0.000 2.353 84 I HA 0.507 4.677 4.170 0.000 0.000 0.293 84 I C -0.531 175.544 176.117 -0.071 0.000 0.992 84 I CA -0.697 60.565 61.300 -0.063 0.000 1.268 84 I CB 1.687 39.723 38.000 0.060 0.000 1.387 84 I HN 0.359 nan 8.210 nan 0.000 0.478 85 V N 5.581 125.452 119.914 -0.071 0.000 2.876 85 V HA 0.571 4.691 4.120 0.000 0.000 0.312 85 V C -0.501 175.577 176.094 -0.027 0.000 1.085 85 V CA -0.638 61.620 62.300 -0.070 0.000 0.945 85 V CB 2.023 33.786 31.823 -0.100 0.000 1.017 85 V HN 0.907 nan 8.190 nan 0.000 0.428 86 E N 2.302 122.494 120.200 -0.013 0.000 2.449 86 E HA 0.853 5.203 4.350 0.000 0.000 0.278 86 E C -0.776 175.828 176.600 0.006 0.000 0.992 86 E CA -1.010 55.391 56.400 0.001 0.000 0.807 86 E CB 2.128 31.832 29.700 0.007 0.000 1.350 86 E HN 0.857 nan 8.360 nan 0.000 0.462 87 A N 0.733 123.558 122.820 0.009 0.000 2.287 87 A HA 0.534 4.854 4.320 0.000 0.000 0.273 87 A C -0.167 177.424 177.584 0.012 0.000 1.091 87 A CA -0.058 51.985 52.037 0.011 0.000 0.817 87 A CB 0.358 19.366 19.000 0.013 0.000 1.069 87 A HN 0.737 nan 8.150 nan 0.000 0.492 88 E N 0.000 120.207 120.200 0.012 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.407 56.400 0.012 0.000 0.976 88 E CB 0.000 29.709 29.700 0.015 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440